!-------------------------------------------NUIGMech1.1-October 2nd 2020---------------------------! !This is high temperature version of NUIGMech1.1 required for Flame speed simulations ! !NUIGMech1.1 Published first in citation #1 below. Please cite all papers below when referencing it. !For methane, ethane and ethylene fuels please cite reference #3 !For methanol and nheptane please cite reference #1 !For propane and propene please cite reference #2 !For C2-C7 alkenes please cite references #4 and #9 !For propyne please cite reference #6 !For isobutene please cite references #5 and #11 !For C1-C7 alkanes and natural gas mixtures please cite reference #7 !For pentene isomer please cite references #8 and #10 !For 2-butene and 2-methyl-2-butene please cite reference #11 ! !1. W. Yingtao, S. Panigrahy, A.B. Sahu, C. Bariki, J. Liang, A. Mohamed, S. Dong, C. Tang, H. Pitsch, Z. Huang, H.J. Curran, Understanding the antagonistic effect of methanol as a component in surrogate fuel models: A case study of methanol/n-heptane mixtures, Combustion and Flame (2021) accepted. !2. A. Ramalingam, S. Panigrahy, Y. Fenard, H. Curran, and K.A. Heufer. A chemical kinetic perspective on the low-temperature oxidation of propane/propene mixtures through experiments and kinetic analyses, Combustion and Flame 223 (2021) 361-375. !3. M. Baigmohammadi, V. Patel, S. Nagaraja, A. Ramalingam, S. Martinez, S. Panigrahy, A. Mohamed, K.P. Somers, U. Burke, K.A. Heufer, A. Pekalski, H.J. Curran, Comprehensive experimental and simulation study of the ignition delay time characteristics of binary blended methane, ethane, and ethylene over a wide range of temperature, pressure, equivalence ratio, and dilution, Energy Fuels 34 (2020) 8808-8823. !4. S.S. Nagaraja, J. Liang, S. Dong, S. Panigrahy, A.B. Sahu, G. Kukkadapu, W.J. Pitz, H.J. Curran, A hierarchical single-pulse shock tube pyrolysis study of C2-C6 1-alkenes, Combustion and Flame 219 (2020) 456-466. !5. N. Lokachari, S. Panigrahy, G. Kukkadapu, G. Kim, T. MacDougall, S. Vasu, W.J. Pitz, H.J. Curran, The influence of isobutene kinetics on the reactivity of di-isobutylene and iso-octane, Combustion and Flame 222 (2020) 186-195. !6. S. Panigrahy, J. Liang, S.S. Nagaraja, Z. Zuo, G. Kim, T. MacDougall, S.S. Vasu, H.J. Curran, A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne, Proceedings of the Combustion Institute 38 (2021) accepted. !7. A. Abd El-Sabor Mohamed, S. Panigrahy, A.B. Sahu, G. Bourque, H.J. Curran, An experimental and modeling study of the auto-ignition of natural gas blends containing C1-C7 n-alkanes, Proceedings of the Combustion Institute 38 (2021) accepted. !8. S.S. Nagaraja, J. Power, G. Kukkadapu, S. Dong, S.W. Wagnon, W.J. Pitz, H.J. Curran, A single pulse shock tube study of pentene isomer pyrolysis, Proceedings of the Combustion Institute 38 (2021) accepted. !9. S. Dong, K. Zhang, P.K. Senecal, G. Kukkadapu, S.W. Wagnon, S. Barrett, N. Lokachari, S. Panigrahy, W.J. Pitz, H.J. Curran, A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene, Proceedings of the Combustion Institute 38 (2021) accepted. !10. S. Dong, K. Zhang, E.M. Ninnemann, A. Najjar, G. Kukkadapu, J. Baker, F. Arafin, Z. Wang, W.J. Pitz, S.S. Vasu, S.M. Sarathy, P.K. Senecal, H.J. Curran, A comprehensive experimental and kinetic modeling study of 1- and 2-pentene, Combustion and Flame (2021) accepted. !11. S.S. Nagaraja, G. Kukkadapu, S. Panigrahy, J. Liang, H. Lu, W.J. Pitz, and H.J. Curran, A pyrolysis study of allylic hydrocarbon fuels. International Journal of Chemical Kinetics, 52(12) (2020) 964-978. !-----------------------------------------------------------------------NUIGMech1.1------------------------------------------------------------------! ! !\START_ELEMENTS_LIST ELEMENTS C H N O AR HE END !\END_ELEMENTS_LIST !\START_SPECIES_LIST SPECIES AC3H4COCH3 AC3H5CHO AC3H5OCH2 AC4H7OOH AC5H10 AC5H10OH AC5H11 AC5H11O AC5H9-A1 AC5H9-A2 AC5H9-C AC5H9-D AC5H9O-A2 AC5H9O-C AR B12DE3M B13DE2M B13DE2M-3 B13DE2MJ B2E2M1OJ B2E3M1OJ BC5H10 BC5H10OH BC5H11 BC5H11O BC5H9-C BUTA123TRIENE C C#CCVCCJ C(OH)CY(COC) C10H10 C10H9 C14H10 C14H11 C14H11O-1O2H C14H12 C14H12O C14H12O2H-1O2 C14H12OOH C14H13 C14H13O C14H13OO C14H13OOH C14H14 C16H10 C2 C2H C2H2 C2H2OH C2H3 C2H3CHO C2H3CHOHCH2 C2H3CHOHCH2O C2H3CO C2H3COCH2OH C2H3COCH3 C2H3COOCH2 C2H3O1-2 C2H3OH C2H3OO C2H3OOH C2H4 C2H4COCH2OH C2H4O1-2 C2H4O2H C2H4OCHO C2H5 C2H5CHCO C2H5CHO C2H5CHOHCO C2H5CO C2H5CO3 C2H5CO3H C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5COOH C2H5NO C2H5NO2 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C2HCHO C2O C3H2 C3H2(S) C3H2C C3H3 C3H3CH2O C3H3CHO C3H3O C3H4-A C3H4CH2OH-1O C3H4CH2OH-3O C3H4OH1KT2-3 C3H4OHOOH1-3-2 C3H4-P C3H5-A C3H5O C3H5OH C3H5-S C3H5-T C3H6 IC3H7O2 IC3H7O2H NC3H7O2 NC3H7O2H C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6OH1-1 C3H6OH1-2 C3H6OH1-3 C3H6OH2-1 C3H8 C4H10 C4H2 C4H3-I C4H3-N C4H4 C4H4O C4H5-1 C4H51,3OH2 C4H5-2 C4H5-2C2H C4H5-3 C4H5-4 C4H5-I C4H5-N C4H5OH-13 C4H6 C4H6-1 C4H612 C4H61OOH3-4 C4H6-2 C4H63,1-1OH C4H63,1-2OH C4H63,1-3OH C4H64,2-1OH C4H6CHO-2,4O C4H6CHO-3,1 C4H6CHO-3,2 C4H6CHO-4,3 C4H6CHO-4,3O C4H71-1 C4H71-1OH C4H71-2 C4H71-2OH C4H71-3 C4H71-3,4OOH C4H71-3O2 C4H71-3OH C4H71-4 C4H71-4OH C4H71-O C4H72-1O2 C4H72-1OH C4H72-2 C4H72-2CHO C4H72-2O2 C4H72-2OH C4H7CHO-2 C4H7CHO-3 C4H7CHO-4 C4H7CO1-4 C4H7O1-4 C4H7O2-1 C4H8-1 C4H8-2 C4H8CHO4-2 C4Y1-3OR C5D2Y1-1R C5H10-1 C5H10-2 C5H10OH11 C5H10OH12 C5H10OH13 C5H10OH14 C5H10OH15 C5H10OH21 C5H10OH22 C5H10OH23 C5H10OH25 C5H10OH32 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H3O C5H4CH3 C5H4O C5H4OH C5H5 C5H5CH2 C5H5CH2-1 C5H5CH2-2 C5H5CH3 C5H5CH3-1 C5H5CH3-2 C5H5O C5H5OH C5H6 C5H6-L C5H7 C5H7-13-2 C5H7-13-3 C5H7-14-1 C5H7-14-1O2 C5H8-1 C5H81-2 C5H81-3 C5H81-3,4OOH C5H81-3,5OOH C5H81O-3-4OOH C5H81O-3-5OOH C5H81OOH4-3 C5H8-2 C5H82-1,4OOH C5H82-3 C5H82-4,5OOH C5H82KET45 C5H82O-4-1OOH C5H82O-4-5OOH C5H82OOH1-4 C5H8D14 C5H91-1 C5H91-2 C5H91-3 C5H91-4 C5H91-4O C5H91-5 C5H92-2 C5H92-3 C5H92-4 C5H92-4,5OOH C5H92-5 C5H92-5O C5H9O1-3 C5H9O2-1 C5H9O2-4 C5H9OH1-1 C5H9OH1-2 C5H9OH1-2,4 C5H9OH1-2,4O C5H9OH1-3 C5H9OH1-4 C5H9OH1-4,3 C5H9OH1-4,3O C5H9OH2-1 C5H9OH2-1,3 C5H9OH2-1,3O C5H9OH2-2 C5H9OH2-3 C5H9OH3-1 C5H9OH3-2 C6D2Y1 C6D2Y1-1R C6H101-5 C6H10D13 C6H10D14 C6H10D24 C6H111-1 C6H111-2 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11-1D3O C6H11-1D4O C6H11-1D5O C6H11-1D6O C6H111O2-1 C6H111O2-2 C6H112-4 C6H112-5 C6H112-6 C6H11-2D1O C6H11-2D4O C6H11-2D5O C6H11-2D6O C6H113-1 C6H11-3D1O C6H11-3D2O C6H11OH1-1 C6H11OH1-2 C6H11OH2-1 C6H12-1 C6H12-2 C6H12-3 C6H12OH-1J2 C6H12OH-2J1 C6H12OH-2J3 C6H12OH-3J2 C6H12OH-3J4 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O-2 C6H13O-3 C6H2 C6H3 C6H4CH3 C6H4OH C6H5 C6H5C2H C6H5C2H3 C6H5C2H5 C6H5CCH2 C6H5CH2 C6H5CH2CH2 C6H5CH2O C6H5CH2OH C6H5CH3 C6H5CHCH C6H5CHCH3 C6H5CHO C6H5CHOH C6H5CO C6H5O C6H5OH C6H6 C6H8 C6H7-2 C6H9-A C6Y2 C6Y2-1J C6Y3-1J C6Y3-6J C7H121-3 C7H121-4 C7H121-5 C7H121-6 C7H131-1 C7H131-1O2 C7H131-2 C7H131-2O2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H13-1D3O C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H13-2D1O C7H13-2D4O C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H13-3D5O C7H13OH1-1 C7H13OH1-2 C7H13OH2-1 C7H14-1 C7H14-2 C7H14-3 C7H14OH-1J2 C7H14OH-2J1 C7H14OH-2J3 C7H14OH-3J2 C7H14OH-3J4 C7H14OH-4J3 C7H15-1 C7H15-1O C7H15-2 C7H15-2O C7H15-3 C7H15-3O C7H15-4 C7H15-4O C7H5 C7H6 C8H16-3 C9H6O C9H7 C-C2H3N CC3H4 CC3H6 CC5H10 CC5H10OH CC5H11 CC5H11O CC5H9-A CC5H9-AO CC5H9-B CC5H9-C CC5H9-D CC5H9O-B C-C6H4 CCYCCJO CH CH2 CH2(OH)OCH2 CH2(S) CH2CCH2OH CH2CCHCH2CHCH2 CH2CCO CH2CH2CH2COCH3 CH2CH2CHO CH2CH2COC2H5 CH2CH2COCH3 CH2CH2NH2 CH2CH2NO2 CH2CH2OCH2CH2CHO CH2CHCHCHCCH CH2CHCHCHO CH2CHCHOH CH2CHN CH2CHN(S) CH2CHNH CH2CHNH2 CH2CHNO CH2CHO CH2CHOCH2 CH2CHOCHO CH2CHOCO CH2CN CH2CNH CH2CNH2 CH2CO CH2CO2 CH2COCH2 CH2COHCH2O CH2COHCHO CH2COHCO CH2COOH CH2CYC3H3CH3 CH2CYC3H4CH3 CH2NCH2 CH2NH CH2NH2 CH2NO CH2NO2 CH2O CH2O2H CH2OCH2CHO CH2OCH2O2H CH2OCHO CH2OH CH3 CH3C(OH)CH CH3CCHO CH3CCO CH3CH2CHCOCH3 CH3CH2NH CH3CH2NH2 CH3CH2ONO CH3CH2ONO2 CH3CHCH2COCH3 CH3CHCHO CH3CHCO CH3CHCOC2H5 CH3CHCOCH3 CH3CHN CH3CHNH CH3CHNH2 CH3CHNO CH3CHNO2 CH3CHO CH3CN CH3CNH CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH CH3COCH2 CH3COCH2O CH3COCH2OCH2CH2 CH3COCH3 CH3COCHO CH3COCHOH CH3COCOHCH2 CH3COCOHCH3 CH3COH CH3COHCO CH3COOH CH3CYC3H3CH3 CH3CYC3H3CH3-3 CH3NCH CH3NCH2 CH3NCH3 CH3NH CH3NH2 CH3NHCH2 CH3NHCH3 CH3NO CH3NO2 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O CH3OCH2O2 CH3OCH2O2H CH3OCH2OH CH3OCH3 CH3OCHCH2 CH3OCHO CH3OCO CH3OH CH3ONO CH3ONO2 CH4 CHCCH2CH2CHCH2 CHCHNH2 CHCHNO CHCHO CHCNH CHCNH2 CHOCHO CHOCOHCH3 CHOIC3H6O CHV CJCYCCO CJVCCVCCVO CJVCCVO CN CO CO2 CVCC(OJ)CVC CVCCJCCCVC CVCCJCCVCC CVCCJCVC CVCCJCVCC CVCCJCVCCC CVCCJCVCOH CVCCOJCCCVC CVCCOJCCVCC CVCCOJCVCC CVCCOJCVCCC CVCCVCCJC CVCCVCCJCC CVCCVCCJVO CVCCVCCOH CVCCVCCOJ CVCCVCCOJC CVCCVCCOJCC CVCCVCCVO CYC3H3-1C2H5 CYC3H3-3C2H5 CYC3H4C2H5-1 CYC3H4C2H5-2 CYC3H4CHCH3 CYC3H5CHCH2 CYC3H5CHCH3 CYC4H6-2-CH3 CYC4H6-3-CH3 CYC5H9 CYC6H7 CYHEXDN13 CYHEXDN14 CYHEXEN-4J CYPENTN-4M3J CYPENTN-4M4J CYPENTN-4MJ CYPENTN-4MTHNE DC5H10O DC5H11 DC5H11O DC5H9O-A DC5H9O-B DC5H9O-C ET12IC4-1OOH FLUORENE FULVENE H H15DE25DM H15DE25DM-A H15DE25DM-AO H15DE25DM-S H15DE25DM-SO H15DE2M-T H2 H2C4O H2CC H2CCC(S) H2CN !H2COCO# H2NCHO H2NCO H2NN H2NO H2O H2O2 HE HCCO HCCOH HCN HCNH HCNO HCO HCOH HNC HNCN HNCNH HNCO HNO HNO2 HNO3 HNOH HO2 HO2CH2CHO HO2CH2CO HO2CH2OCHO HO2CHO HOC6H4CH2 HOC6H4CH2O HOC6H4CH3 HOC6H4CHO HOC6H4CO HOCH2CHO HOCH2CO HOCH2O HOCH2O2 HOCH2O2H HOCH2OCO HOCHCHO HOCHO HOCN HOCO HOCVCCJVO HOCVCCVO HON HONO HONO2 I2C8D3 I3C6 I3C6-1 I3C6-1O I3C6-2 I3C6-2O I3C6-3 I3C6-3O I3C6-4 I3C6-4O I3C6D1 I3C6D13 I3C6D1-3 I3C6D13-5 I3C6D13-6 I3C6D1-3O I3C6D1-4 I3C6D1-4O I3C6D15 I3C6D1-5 I3C6D15-3 I3C6D15-4 I3C6D1-5O I3C6D1-6 I3C6D1-6O I3C6D2 I3C6D25 I3C6D2-5 I3C6D2-5O I3C6D2-6 I3C6D2-6O I3C6D3 I3C6D3-1 I3C6D3-1O I3C6D3-2 I3C6D3-2O I3C6OH1-2J I3C6OH2-1J I3C6OH2-3J I3C6OH3-2J I3C6OH3-4J I3C6OH4-3J I3C7D1 I3C7D1-3 I3C7D1-3O I3C8D1 I4C8D2 IC3H4CHO-A IC3H5CHO IC3H5CO IC3H5COCH2 IC3H5COCH3 IC3H5OH IC3H5OOCH2 IC3H6CHO IC3H6CO IC3H6OHCHO IC3H7 IC3H7CHO IC3H7CO IC3H7COCH2 IC3H7O IC3H7OH IC4H10 IC4H6OH IC4H7 IC4H7CHO IC4H7CHO-A IC4H7CO IC4H7-I1 IC4H7O IC4H7O-1 IC4H7OH IC4H8 IC4H8OH IC4H8OH-IT IC4H8OH-TI IC4H9 IC4H9CO IC4H9O IC5D1T3 IC5D1T3-1J IC5D1T3-1V IC5D1T3-4J IC5H12 IC5T1 IC5T1-3 IC5T1-4 IC5Y3 IC5Y3-1J IC5Y3-2J IC6 IC6-1 IC6-1O IC6-2 IC6-2O IC6-3 IC6-3O IC6-4 IC6-4O IC6-5 IC6-5O IC6D1 IC6D1-1A IC6D1-1AO IC6D13 IC6D1-3 IC6D13-1AR IC6D13-5R IC6D1-3O IC6D14 IC6D1-4 IC6D14-1 IC6D1-5 IC6D2 IC6D24 IC6D2-5 IC6D3 IC6D3-1 IC6D3-2 IC6D3-2O IC6D4 IC6D4-1 IC6D4-2 IC6D4-3 IC6D4-3O IC6OH1-2J IC6OH2-1J IC6OH2-3J IC6OH3-2J IC6OH3-4J IC6OH4-3J IC6OH4-5J IC6OH5-4J IND IQC3H5OHPJC L-C6H4 MCP N N2 N2H2 N2H3 N2H4 N2O NAPH NAPH- NAPHO NAPHV NC3H7 NC3H7CHO NC3H7CO NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7OH NC52ONE-3 NC52ONE-4 NC53ONE-1 NC5D124 NC5D124-5R NC5H10CHO-1 NC5H10CHO-2 NC5H10CHO-3 NC5H10CHO-4 NC5H10CHO-5 NC5H11CHO NC5H11CO NC5H11OH NC5H12 NC6H14 NC7H16 NCCN NCN NCNO NCNOH NCO NEC6 NEC6-1 NEC6-1O NEC6-3 NEC6-3O NEC6-4 NEC6-4O NEC6D3 NEC6D3-1 NEC6OH3-4J NEC6OH4-3J NEOC5H11 NEOC5H11O NEOC5H12 NEOC5KEJOL NEOC5KETOX NH NH2 NH2OH NH3 NNH NO NO2 NO3 O O2 O2C2H4OH O2CCHOOJ O2CH2CHO O2CH2OCH2O2H O2CHO OC4H5O OC4H6O OC5H7O OC6H4CH2 OC6H4CH3 OC6H4OH OCH2CHO OCH2O2H OCH2OCHO OCH3C6H4O OCHCH2CH2O OCHO OH OHV O-OC6H5OJ OVCC(VC)COJ OVCCCJVO OVCCCVO OVCCVCCVO P13DE1J PC2H4OH PC3H4OH-1 PC3H4OH-2 PC4H8CHO-1 PC4H8CHO-2 PC4H8CHO-3 PC4H8CHO-4 PC4H8OH-1 PC4H8OH-2 PC4H8OH-3 PC4H8OH-4 PC4H9 PC4H9CHO PC4H9CO PC4H9O P-C6H3O2 QC3H5OHPO2 SC2H2OH SC2H4OH SC3H4OH SC3H5CHO SC3H5CO SC3H5OCH2-1 SC3H5OH SC4H7OH-I SC4H7OH-IP SC4H7O-I SC4H7OOH-I SC4H8CHO-1 SC4H8CHO-2 SC4H8CHO-3 SC4H8OH-1 SC4H8OH-2 SC4H8OH-3 SC4H9 SC4H9CHO SC4H9CO SC4H9O TC3H6CHO TC3H6OCHO TC3H6OH TC4H8CHO TC4H9 TC4H9CHO TC4H9CO TC4H9O XC6 XC6-1 XC6-1O XC6-2 XC6-2O XC6D1 XC6D1-1A XC6D1-1AO XC6D13 XC6D1-3 XC6D13-1AR XC6D1-3O XC6D1-4 XC6D2 XC6OH1-2J XC6OH2-1J XC6OH2-3J END !\END_SPECIES_LIST !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2+M<=>H+H+M +4.57700000E+019 -1.40000000E+000 +1.04400000E+005 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.8300 / CO / +1.9000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / CO2 / +3.8000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ O+H2<=>OH+H +3.80000000E+012 +0.00000000E+000 +7.94800000E+003 !\Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING DUP O+H2<=>OH+H +8.80000000E+014 +0.00000000E+000 +1.91750000E+004 !\Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING DUP H2+OH<=>H+H2O +2.20000000E+008 +1.51000000E+000 +3.43000000E+003 !\Author: UB !\Ref: J.V.MICHAEL SUTHERLAND, J.PHYS.CHEM. 92(1988) 3853 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: TERMOLECULARREACTIONH+O2+R<=>RH+O2!!AUTHOR !___________________________________________________________________________________________________________ H+O2+H=H2+O2 +8.80000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+H=OH+OH +4.00000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+O=OH+O2 +7.35000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+OH=H2O+O2 +2.56000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: O2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ O+O+M<=>O2+M +6.16500000E+015 -5.00000000E-001 +0.00000000E+000 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.8300 / AR / +0.8300 / CO / +1.9000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / CO2 / +3.8000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ O2+H<=>O+OH +1.04000000E+014 +0.00000000E+000 +1.52860000E+004 !\Author: AK !\Ref: HONG ET AL. PROC. OF THE COMB. INST. 33(2011) 309?16 !\Comment: 2 PARAMETER FIT !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: O2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2O !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H+OH(+M)<=>H2O(+M) +2.50000000E+013 +2.34000000E-001 -1.14000000E+002 !\Author: ABS_TEST SP !\Ref: SELLEVAG, S. R.;J. PHYS. CHEM. A 2008, 112, 50855095 ! !\Comment: WARNING LOW / +4.53000000E+021 -1.81000000E+000 +4.92000000E+002 / TROE / +7.30000000E-001 +1.00000000E-030 +1.00000000E+030 +1.00000000E+030 / AR / +0.4000 / HE / +0.5700 / N2 / +1.0000 / O2 / +1.0000 / H2 / +1.5000 / H2O / +13.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ OH+OH<=>H2O+O +2.88000000E+006 +1.79000000E+000 -1.75000000E+003 !\Author: WARNING !\Ref: G. ALTINAY, J. PHYS. CHEM. A, 118(2014), PP. 38-54 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ O+H+M<=>OH+M +4.71400000E+018 -1.00000000E+000 +0.00000000E+000 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.7500 / AR / +0.7500 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / H2O / +12.0000 / !=========================================================================================================== !\SUBSPECIES: OHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+O+M<=>OHV+M +4.43000000E+014 +0.00000000E+000 +1.00000000E+004 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING !!AR / +0.7500 / HE / +0.7500 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / H2O / +12.0000 / ! Author : ABS !\needs to be checked AR / +0.4000 / O2 / +0.8000 / H2 / +2.0000 / H2O / +12.0000 / CH4 / +2.0000 / CO2 / +2.0000 / ! Author : ABS !\needs to be checked !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ OHV+H2O<=>OH+H2O +5.92000000E+012 +5.00000000E-001 -8.60000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+H2<=>OH+H2 +2.95000000E+012 +5.00000000E-001 -4.44000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+N2<=>OH+N2 +2.10000000E+012 +5.00000000E-001 -4.82000000E+002 !\Author: ABS !\Ref: WARNING !\Comment: WARNING OHV+OH<=>OH+OH +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+H<=>OH+H +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+AR<=>OH+AR +2.17000000E+010 +5.00000000E-001 +2.06000000E+003 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV<=>OH +1.40000000E+006 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+O2<=>OH+O2 +2.10000000E+012 +5.00000000E-001 -4.82000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CO2<=>OH+CO2 +2.75000000E+012 +5.00000000E-001 -9.68000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CO<=>OH+CO +3.23000000E+012 +5.00000000E-001 -7.87000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CH4<=>OH+CH4 +3.36000000E+012 +5.00000000E-001 -6.35000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+O<=>OH+O +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: OHV !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2O2(+M)<=>OH+OH(+M) +2.00000000E+012 +9.00000000E-001 +4.87490000E+004 !\Author: UB !\Ref: TROE, COMBUST. FLAME, 158 !\Comment: RATE CONSTANT IS FOR N2, LOW / +2.35301810E+024 -2.29293580E+000 +4.87434050E+004 / TROE / +4.30000000E-001 +1.00000000E-030 +1.00000000E+030 / HE / +0.4400 / O2 / +0.7900 / CO2 / +1.0600 / N2 / +1.5000 / CO / +2.8000 / H2 / +3.7000 / H2O / +5.1000 / H2O2 / +5.2000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H2O2+H<=>H2O+OH +2.41000000E+013 +0.00000000E+000 +3.97000000E+003 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING H2O2+H=HO2+H2 +5.02000000E+006 +2.07000000E+000 +4.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2O2+O<=>OH+HO2 +9.55000000E+006 +2.00000000E+000 +3.97000000E+003 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING H2O2+OH<=>H2O+HO2 +1.74000000E+012 +0.00000000E+000 +3.18000000E+002 !\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING DUP H2O2+OH<=>H2O+HO2 +7.59000000E+013 +0.00000000E+000 +7.26900000E+003 !\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HO2+H=H2+O2 +2.80000000E+006 +2.09000000E+000 -1.45100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HO2+H<=>OH+OH +7.07900000E+013 +0.00000000E+000 +2.95000000E+002 !\Author: AK !\Ref: MUELLER ET AL., INT. J. CHEM. KINET. 31(10)(1999) 705724. !\Comment: WARNING HO2+O<=>OH+O2 +3.25000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: AK !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING OH+HO2<=>H2O+O2 +1.93000000E+020 -2.49000000E+000 +5.84240000E+002 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP OH+HO2<=>H2O+O2 +1.21000000E+009 +1.24000000E+000 -1.30758000E+003 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP HO2+HO2<=>H2O2+O2 +1.21400000E+010 +4.22000000E-001 -1.48052000E+003 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP HO2+HO2<=>H2O2+O2 +1.68800000E+016 -6.81000000E-001 +1.29316600E+004 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+O2(+M)=HO2(+M) +4.66000000E+012 +4.40000000E-001 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.22500000E+019 -1.20000000E+000 +0.00000000E+000 / !LOW / +1.33500000E+019 -1.20000000E+000 +0.00000000E+000 / TROE / +5.00000000E-001 +1.00000000E+000 +1.00000000E+010 / HE / +0.5200 / AR / +0.650 / O2 / +0.9000 / H2 / +1.3500 / CH4 / +2.0000 / CO2 / +3.2500 / H2O / +16.6000 / C2H6 / +3.0000 / CO / 3.0/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CO+O(+M)<=>CO2(+M) +1.36200000E+010 +0.00000000E+000 +2.38400000E+003 !\Author: ?? !\Ref: MEULLER 99 * 0.76 !\Comment: WARNING LOW / +1.17300000E+024 -2.79000000E+000 +4.19100000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.7500 / H2 / +2.0000 / CO2 / +3.6000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CO+OH<=>CO2+H +2.30000000E+007 +1.35000000E+000 +9.74000000E+002 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING PLOG / +1.31500000E-002 +2.10000000E+005 +1.90000000E+000 -1.06400000E+003 / PLOG / +1.31500000E-001 +2.50000000E+005 +1.88000000E+000 -1.04300000E+003 / PLOG / +1.31500000E+000 +8.70000000E+005 +1.73000000E+000 -6.85000000E+002 / PLOG / +1.31580000E+001 +6.80000000E+006 +1.48000000E+000 +4.80000000E+001 / PLOG / +1.31580000E+002 +2.30000000E+007 +1.35000000E+000 +9.74000000E+002 / CO+OH<=>HOCO +1.10000000E+020 -2.78000000E+000 +2.05600000E+003 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING PLOG / +1.31580000E-002 +1.70000000E+015 -2.68000000E+000 +8.59000000E+002 / PLOG / +1.31580000E-001 +5.90000000E+018 -3.35000000E+000 +8.87000000E+002 / PLOG / +1.31580000E+000 +2.60000000E+020 -3.50000000E+000 +1.30900000E+003 / PLOG / +1.31580000E+001 +7.10000000E+020 -3.32000000E+000 +1.76300000E+003 / PLOG / +1.31580000E+002 +1.10000000E+020 -2.78000000E+000 +2.05600000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ !CO+HO2<=>CO2+OH +8.55000000E+003 +2.52000000E+000 +1.55600000E+004 !\Author: UB !\Ref: S.J.KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING CO+HO2=CO2+OH 8.350E+03 2.550 1.656E+04 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CO+O2<=>CO2+O +1.11900000E+012 +0.00000000E+000 +4.77000000E+004 !\Author: ?? !\Ref: 86TSA / HAM * 0.44 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CO2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ H+CO2<=>OCHO +7.50000000E+013 +0.00000000E+000 +2.90000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CO2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HOCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ HOCO<=>CO2+H +1.89700000E+038 -8.04700000E+000 +3.42400000E+004 !\Author: ?? !\Ref: JOHN R. BARKER CALCULATION 7 / 3 / 2013 !\Comment: WARNING PLOG / +1.00000000E-003 +4.75800000E+018 -3.81700000E+000 +1.76760000E+004 / PLOG / +3.00000000E-003 +2.22500000E+020 -4.14900000E+000 +1.90370000E+004 / PLOG / +9.90000000E-003 +7.56400000E+021 -4.43400000E+000 +2.03250000E+004 / PLOG / +2.96000000E-002 +9.10700000E+024 -5.18900000E+000 +2.24190000E+004 / PLOG / +9.87000000E-002 +3.14400000E+029 -6.37600000E+000 +2.52330000E+004 / PLOG / +2.96100000E-001 +1.15000000E+032 -7.03700000E+000 +2.66620000E+004 / PLOG / +9.86900000E-001 +1.06900000E+036 -8.10700000E+000 +2.90640000E+004 / PLOG / +2.96070000E+000 +2.43800000E+036 -8.15300000E+000 +2.93360000E+004 / PLOG / +9.86900000E+000 +6.66300000E+035 -7.91900000E+000 +2.92170000E+004 / PLOG / +2.96070000E+001 +1.72300000E+038 -8.50600000E+000 +3.12730000E+004 / PLOG / +9.86900000E+001 +3.00700000E+041 -9.29000000E+000 +3.39660000E+004 / PLOG / +2.96070000E+002 +6.76700000E+036 -7.83200000E+000 +3.16130000E+004 / PLOG / +9.86900000E+002 +1.89700000E+038 -8.04700000E+000 +3.42400000E+004 / CO+H2O2<=>HOCO+OH +3.60000000E+004 +2.50000000E+000 +2.86600000E+004 !\Author: SP !\Ref: P GLARBORG P MARSHALL CPL 475(2009) 40-43 !\Comment: WARNING ! HOCO+H<=>CO2+H2 +3.10000000E+017 -1.34750000E+000 +5.55000000E+002 !\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING HOCO+H<=>CO+H2O +6.00000000E+015 -5.25000000E-001 +2.12500000E+003 !\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING HOCO+O<=>CO2+OH +8.67000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: H.G. YU, J.T. MUCKERMAN, J.S. FRANCISCO, J. CHEM. PHYS. 127(2007) 094302. !\Comment: WARNING HOCO+OH<=>CO2+H2O +4.56000000E+012 +0.00000000E+000 -8.90000000E+001 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING DUP HOCO+OH<=>CO2+H2O +9.54000000E+006 +2.00000000E+000 -8.90000000E+001 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING DUP HOCO+HO2<=>CO2+H2O2 +3.93000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU ET AL., JCP, 2008, 129(21) !\Comment: WARNING HOCO+O2<=>CO2+HO2 +4.00000000E+009 +1.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING HOCO+CH3<=>CO2+CH4 +1.36000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING HOCO+CH3<=>CH2CO+H2O +2.13000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH4 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+H(+M)<=>CH4(+M) +6.47000000E+013 +1.85000000E-001 -5.40000000E+001 !\Author: UB !\Ref: J.TROE, V.G. USHAKOV, J. CHEM. PHYS. 136(2012) 214309 !\Comment: WARNING LOW / +8.54000000E+032 -4.69000000E+000 +2.20000000E+003 / TROE / +5.16194000E-001 +3.63784820E+003 +1.00000000E+000 +1.00000000E+030 / !HE / +0.7000 / N2 / +1.4000 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / H2/4/ H2O/12.0/ CO/2.30/ CO2/4.0/ AR/1.0/ CH4/5.0/ C2H6/4.0/ N2/1.50/ HE/3.0/ CH3OH/6.0/ O2/1.5/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH4+H<=>CH3+H2 +4.08000000E+003 +3.16000000E+000 +8.75600000E+003 !\Author: UB !\Ref: J.W.SUTHERLAND, M.-C.SU, J.V.MICHAEL, INT.J.CHEM.KINET. 33(2001) 669-684 !\Comment: WARNING CH4+O<=>CH3+OH +4.90000000E+006 +2.20000000E+000 +7.59100000E+003 !\Author: UB !REF !\Ref: WARNING !\Comment: WARNING CH4+OH<=>CH3+H2O +5.65476000E+006 +1.93695000E+000 +2.65626980E+003 !\Author: UB !\Ref: ULTAN LEAST SQUARES FIT TO AVAILABLE EXPERIMENT 27-6-2018 !\Comment: WARNING CH4+HO2<=>CH3+H2O2 +1.12000000E+001 +3.74000000E+000 +2.10090000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: 1.695E+001 IN ARAMCOMECH1.3(WITH AX1.5) CH4+O2CHO<=>CH3+HO2CHO +3.22000000E+003 +3.13000000E+000 +1.52000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING CH4+CH3O2<=>CH3+CH3O2H +9.60000000E-001 +3.77000000E+000 +1.78100000E+004 !\Author: WARNING !\Ref: NEW FIT FROM HJC !\Comment: WARNING CH3+HO2<=>CH4+O2 1.819E+03 2.830 -3.730E+03!!\Author: WARNING !\Ref: zhu and lin et al. !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH2 !___________________________________________________________________________________________________________ CH4+CH2<=>CH3+CH3 +2.46000000E+006 +2.00000000E+000 +8.27000000E+003 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH2(S) !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ CH2(S)+N2<=>CH2+N2 +1.26000000E+013 +0.00000000E+000 +4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+AR<=>CH2+AR +6.62000000E+012 +0.00000000E+000 +4.54000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+H2O<=>CH2+H2O +5.48000000E+013 +0.00000000E+000 -4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+CO<=>CH2+CO +1.26000000E+013 +0.00000000E+000 +4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+CO2<=>CH2+CO2 +5.48000000E+013 +0.00000000E+000 -4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH2(S)+O2=>H+OH+CO +1.20140000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING CH2(S)+O2<=>CO+H2O +5.14880000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING CH2(S)+O<=>CO+H2 +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+O<=>HCO+H +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+H2<=>CH3+H +7.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+H<=>CH+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+OH<=>CH2O+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+CO2<=>CH2O+CO +1.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING C2H2+CH2(S)<=>C2H2+CH2 +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. HACH ET AL. BER. BUNSENGES. PHYS. CHEM. 93, 165(1989) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2(S) !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+CH2(+M)<=>CH3(+M) +6.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +1.04000000E+026 -2.76000000E+000 +1.60000000E+003 / TROE / +5.62000000E-001 +9.10000000E+001 +5.83600000E+003 +8.55200000E+003 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CO2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH+H2(+M)<=>CH3(+M) +1.97000000E+012 +4.30000000E-001 -3.70000000E+002 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +4.82000000E+025 -2.80000000E+000 +5.90000000E+002 / TROE / +5.78000000E-001 +1.22000000E+002 +2.53500000E+003 +9.36500000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH2+O2<=>CH2O+O +1.30000000E+005 +2.42020000E+000 +1.60400000E+003 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O2=>CO2+H+H +1.05000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O2=>CO+H+OH +6.50000000E+005 +9.92900000E-001 -2.69000000E+002 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O=>CO+H+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2+H<=>CH+H2 +1.00000000E+018 -1.56000000E+000 +0.00000000E+000 !\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING DUP CH2+H<=>CH+H2 +2.70000000E+011 +6.70000000E-001 +2.57000000E+004 !\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING DUP CH2+H2<=>CH3+H +4.40000000E+005 +2.39000000E+000 +7.35000000E+003 !\Author: UB !\Ref: K-W LU, H MATSUI, C-L HUANG, P RAGHUNATH, N-S WANG, MC LIN, J. PHYS. CHEM. A 2010, 114, 54935502 !\Comment: WARNING CH2+OH<=>CH+H2O +1.13000000E+007 +2.00000000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ CHV+AR<=>CH+AR +4.00000000E+011 +5.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: CHV+M<=>CH+M CHV+H2O<=>CH+H2O +5.30000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CO<=>CH+CO +2.44000000E+012 +5.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CO2<=>CH+CO2 +2.41000000E-001 +4.30000000E+000 -1.69400000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+O2<=>CH+O2 +2.48000000E+006 +2.14000000E+000 -1.72000000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+H2<=>CH+H2 +1.47000000E+014 +0.00000000E+000 +1.36100000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CH4<=>CH+CH4 +1.73000000E+013 +0.00000000E+000 +1.67000000E+002 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV<=>CH +1.86000000E+006 +0.00000000E+000 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+N2<=>CH+N2 +3.03000000E+002 +3.40000000E+000 -3.81000000E+002 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING C+H+M<=>CHV+M +6.00000000E+014 +0.00000000E+000 +6.94000000E+003 !\Author: ?? !\Ref: KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH+O2<=>CO+OHV +3.24000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING CH+O2<=>HCO+O +3.24000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O2=>H+CO+O +4.86000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O2<=>H+CO2 +4.86000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O<=>CO+H +5.70000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MESSING ET AL.,J. CHEM. PHYS. 74, 3874(1981) !\Comment: WARNING CH+H<=>C+H2 +1.10000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH+OH<=>HCO+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING CH+H2O<=>H+CH2O +1.77400000E+016 -1.22000000E+000 +2.38000000E+001 !\Author: WARNING !\Ref: BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21(2009) !\Comment: WARNING CH+CO2<=>HCO+CO +1.70000000E+012 +0.00000000E+000 +6.85000000E+002 !\Author: WARNING !\Ref: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\Comment: X0.5 !=========================================================================================================== !\ENDSUBSPECIES: CHV !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C+OH<=>CO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING C+O2<=>CO+O +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+O2(+M)<=>CH3O2(+M) +7.81200000E+009 +9.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: R.X. FERNANDES ET AL.,J PHYS. CHEM. A,(2006) 110 !\Comment: WARNING LOW / +6.85000000E+024 -3.00000000E+000 +0.00000000E+000 / TROE / +6.00000000E-001 +1.00000000E+003 +7.00000000E+001 +1.70000000E+003 / CH3+O2<=>CH3O+O +7.54600000E+012 +0.00000000E+000 +2.83200000E+004 !\Author: ?? !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING CH3+O2<=>CH2O+OH +2.64100000E+000 +3.28300000E+000 +8.10500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH3+O<=>CH2O+H +5.54000000E+013 +5.00000000E-002 -1.36000000E+002 !\Author: UB !\Ref: HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\Comment: REVERTING TO ORIGINAL PRODUCTS DUE TO CONVERGENCE PROBLEMS !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3+OH<=>CH2+H2O +4.29300000E+004 +2.56800000E+000 +3.99780000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING CH3+OH<=>CH2(S)+H2O +8.43300000E+019 -1.96200000E+000 +8.24400000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, DO NOT HAVE TO COMBINE THE K'S. IT'S NOT REALLY SIG !CH3+OH<=>CH2(S)+H2O +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 PLOG / +1.00000000E-002 +4.93600000E+014 -6.69000000E-001 -4.45800000E+002 / PLOG / +1.00000000E-001 +1.20700000E+015 -7.78000000E-001 -1.75600000E+002 / PLOG / +1.00000000E+000 +5.28200000E+017 -1.51800000E+000 +1.77200000E+003 / PLOG / +1.00000000E+001 +4.78800000E+023 -3.15500000E+000 +7.00300000E+003 / PLOG / +1.00000000E+002 +8.43300000E+019 -1.96200000E+000 +8.24400000E+003 / CH3+OH<=>CH2O+H2 +9.49400000E+018 -2.19900000E+000 +9.76900000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +3.50200000E+005 +1.44100000E+000 -3.24400000E+003 / PLOG / +1.00000000E-001 +8.85400000E+005 +1.32700000E+000 -2.97500000E+003 / PLOG / +1.00000000E+000 +1.65000000E+007 +9.73000000E-001 -2.01000000E+003 / PLOG / +1.00000000E+001 +5.37400000E+009 +2.87000000E-001 +2.80000000E+002 / PLOG / +1.00000000E+002 +9.49400000E+018 -2.19900000E+000 +9.76900000E+003 / CH3+OH=CH2OH+H +1.79500000E+014 -1.86000000E-001 +8.60100000E+003 !\Author: UB !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: 1.3*a\ PLOG / 1.00E-02 10536500000 9.65E-01 3.21E+03 / PLOG / 1.00E-01 11745500000 9.50E-01 3.25E+03 / PLOG / 1.00E+00 30459000000 8.33E-01 3.57E+03 / PLOG / 1.00E+01 9.9125E+12 1.34E-01 5.64E+03 / PLOG / 1.00E+02 2.3335E+14 -1.86E-01 8.60E+03 / CH3+OH<=>H+CH3O +5.24200000E+010 +5.51000000E-001 +1.30700000E+004 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +1.18600000E+009 +1.01600000E+000 +1.19400000E+004 / PLOG / +1.00000000E-001 +1.18800000E+009 +1.01600000E+000 +1.19400000E+004 / PLOG / +1.00000000E+000 +1.23000000E+009 +1.01100000E+000 +1.19500000E+004 / PLOG / +1.00000000E+001 +1.79800000E+009 +9.65000000E-001 +1.20600000E+004 / PLOG / +1.00000000E+002 +5.24200000E+010 +5.51000000E-001 +1.30700000E+004 / CH3+OH<=>HCOH+H2 +7.25000000E+020 -2.40200000E+000 +9.63900000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +8.67400000E+008 +7.87000000E-001 -3.04600000E+003 / PLOG / +1.00000000E-001 +3.11500000E+009 +6.30000000E-001 -2.66900000E+003 / PLOG / +1.00000000E+000 +1.55700000E+011 +1.56000000E-001 -1.36800000E+003 / PLOG / +1.00000000E+001 +1.70400000E+021 -2.64100000E+000 +6.41200000E+003 / PLOG / +1.00000000E+002 +7.25000000E+020 -2.40200000E+000 +9.63900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+HO2<=>CH3O+OH +1.00000000E+012 +2.69000000E-001 -6.87500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CH3O2+O<=>CH3O+O2 +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+H<=>CH3O+OH +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+OH<=>CH3OH+O2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+HO2<=>CH3O2H+O2 +2.47000000E+011 +0.00000000E+000 -1.57000000E+003 !\Author: WARNING !\Ref: LIGHTFOOT,P.D. ET AL., ATMOS. ENVIRON. PART A !\Comment: WARNING CH3O2+H2O2<=>CH3O2H+HO2 +2.41000000E+012 +0.00000000E+000 +9.93600000E+003 !\Author: WARNING !\Ref: !REF !\Comment: ADDED 29 / 07 / 2015 CH3O2+CH3=CH3O+CH3O +5.84900000E+011 +3.53000000E-001 -1.46000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3O2+CH3O2=>CH2O+CH3OH+O2 +3.11000000E+014 -1.61000000E+000 -1.05100000E+003 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+CH3O2=>O2+CH3O+CH3O +1.40000000E+016 -1.61000000E+000 +1.86000000E+003 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H2+CH3O2<=>H+CH3O2H +1.50000000E+014 +0.00000000E+000 +2.60300000E+004 !\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ CH3O2H(+M)<=>CH3O+OH(+M) +4.04972000E+019 -1.15300000E+000 +4.42504900E+004 !\Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING LOW / +3.80285000E+042 -7.50200000E+000 +4.67560970E+004 / TROE / +8.37500000E-001 +3.65620000E+004 +4.98800000E+002 +9.99000000E+003 / CH2O2H<=>CH2O+OH +7.00000000E+014 -1.06400000E+000 +1.74400000E+003 !\Author: UB !\Ref: ING W-C SHENG CY BOZZELLI JW FUEL PROC. TECHNOL. 83 !\Comment: WARNING PLOG / +4.00000000E-002 +9.60000000E+010 -9.25000000E-001 +1.56700000E+003 / PLOG / +1.00000000E+000 +2.40000000E+012 -9.25000000E-001 +1.56700000E+003 / PLOG / +1.00000000E+001 +2.50000000E+013 -9.27000000E-001 +1.57900000E+003 / PLOG / +1.00000000E+002 +7.00000000E+014 -1.06400000E+000 +1.74400000E+003 / CH3O+OH<=>CH2O+H2O +3.61920000E+002 +2.49760000E+000 +1.88944800E+003 !\Author: UB !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3O2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OH !\MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4 /CH3OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OH(+M)<=>CH3+OH(+M) +2.08400000E+018 -6.15000000E-001 +9.25406000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.50000000E+043 -6.99500000E+000 +9.79922000E+004 / TROE / +7.65600000E-001 +5.95100000E+001 +1.91000000E+003 +9.37400000E+003 / CH3OH(+M)<=>CH2(S)+H2O(+M) +3.12100000E+018 -1.01700000E+000 +9.17120000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.43000000E+047 -8.22700000E+000 +9.94171000E+004 / TROE / +9.92200000E-001 +4.73100000E+004 +9.43000000E+002 +4.71100000E+004 / CH3OH(+M)<=>CH2OH+H(+M) +7.89600000E-003 +5.03800000E+000 +8.44674000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +3.39000000E+042 -7.24400000E+000 +1.05230300E+005 / TROE / +6.84300000E-001 +4.14930000E+004 +3.70490000E+004 +3.98000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OH+H<=>CH2OH+H2 +1.35000000E+003 +3.20000000E+000 +3.48800000E+003 !\Author: UB !\Ref: J.T.JODKOWSKI, ET AL, J. PHYS. CHEM.A, 103(1999) 3750-3765 \ !COMMENT !\Comment: WARNING CH3OH+H<=>CH3O+H2 +4.10000000E+004 +2.65800000E+000 +9.22100000E+003 !\Author: UB !\Ref: J.I.MOSES ET AL. J. ASTROPHYS. 737(2011) 15 !\Comment: WARNING CH3OH+O<=>CH3O+OH +1.70000000E+012 +0.00000000E+000 +2.28500000E+003 !\Author: UB !\Ref: H.F.LEFEVRE ET AL. INT. J. CHEM. KINET. 4(1972) 103 !\Comment: WARNING CH3OH+O<=>CH2OH+OH +3.88000000E+005 +2.50000000E+000 +3.08000000E+003 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+OH<=>CH3O+H2O +1.50000000E+002 +3.03000000E+000 -7.63000000E+002 !\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING CH3OH+OH<=>CH2OH+H2O +3.08000000E+004 +2.65000000E+000 -8.06700000E+002 !\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING CH3O+HO2<=>CH3OH+O2 +1.40000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: MOUSAVIPOUR, S. H.; HOMAYOON, Z. J PHYS CHEM A 2011, 115, 3291-3300 !\Comment: WARNING CH3OH+O2<=>CH2OH+HO2 +3.58000000E+005 +2.27000000E+000 +4.27645000E+004 !\Author: UB !\Ref: S. J. KLIPPENSTEIN, L. B. HARDING, M. J. DAVIS, A. S. TOMLIN, R. T. SKODJE, PCI, 33(2011) 351-357 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HO2<=>CH3O+H2O2 +1.22000000E+012 +0.00000000E+000 +2.00707000E+004 !\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HO2<=>CH2OH+H2O2 +3.26000000E+013 +0.00000000E+000 +1.87822000E+004 !\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: EA INCREASED BY 500 CAL /MOL CH3OH+CH3<=>CH2OH+CH4 +2.13000000E-001 +3.95300000E+000 +7.05510000E+003 !\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+CH3<=>CH3O+CH4 +3.22000000E+003 +2.42500000E+000 +8.57950000E+003 !\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HCO<=>CH2OH+CH2O +9.63000000E+003 +2.90000000E+000 +1.31100000E+004 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+CH3O<=>CH2OH+CH3OH +3.00000000E+011 +0.00000000E+000 +4.07400000E+003 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+CH3O2<=>CH2OH+CH3O2H +1.81000000E+012 +0.00000000E+000 +1.37100000E+004 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH2OH+O2=CH2O+HO2 7.200E+13 0.000 3.736E+03 DUP CH2OH+O2=CH2O+HO2 2.9E16 -1.5 0.0E0 DUP CH2OH+H=CH2O+H2 +4.00000000E+006 +1.86000000E+000 +1.47000000E+002 !\Author: SP !\Ref: XU K XU ZF LIN MC MOL PHYS 105 !\Comment: WARNING CH2OH+HO2<=>CH2O+H2O2 +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING CH2OH+CH3O<=>CH2O+CH3OH +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING CH2OH+OH<=>H2O+CH2O +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH2OH+O<=>OH+CH2O +4.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH2OH+CH2OH<=>CH2O+CH3OH +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OH+HO2<=>HOCH2O+OH +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH3O+O2<=>CH2O+HO2 +2.17000000E+010 +0.00000000E+000 +1.74870000E+003 !\Author: UB !\Ref: BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 34(2005) 757 !\Comment: WARNING CH3O+H<=>CH2O+H2 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: HOYERMANN ET AL., 18TH SYMPOSIUM !\Comment: WARNING CH3O+HO2<=>CH2O+H2O2 +3.01000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3O+CH3<=>CH2O+CH4 +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3O+CH3O<=>CH3OH+CH2O +6.03000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HCOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HCOH+O2=>CO2+H+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O2<=>CO2+H2O +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O=>CO2+H+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O=>CO+OH+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+H<=>CH2O+H +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+OH<=>HCO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCOH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH2O !\MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION / CROSS-REACTIONS(KPS, 28 / 06 / 2015) !\MECHCOMMENTS: THE REACTION SEQUENCE H+CO2<=>OCHO=>PRODUCTS MEANS THAT THE THE CO / CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE".(KPS, 28 / 06 / 2015) !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ HCO+H(+M)<=>CH2O(+M) +1.09000000E+012 +4.80000000E-001 -2.60000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +1.35000000E+024 -2.57000000E+000 +1.42500000E+003 / TROE / +7.82400000E-001 +2.71000000E+002 +2.75500000E+003 +6.57000000E+003 / CO+H2(+M)<=>CH2O(+M) +4.30000000E+007 +1.50000000E+000 +7.96000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +5.07000000E+027 -3.42000000E+000 +8.43480000E+004 / TROE / +9.32000000E-001 +1.97000000E+002 +1.54000000E+003 +1.03000000E+004 / !CH2O(+M)=HCO+H(+M) 8.0E15 0.000 87726 !\Author: sp !\Ref: J. Troe, J. Phys. Chem. A 111 (2007) 3862-3867, Troe J JPCA 109:8320-8328 2005 !\Comment: WARNING !LOW / 1.3E36 -5.500 93932/ !CH2O(+M)=CO+H2(+M) 3.7E13 0.000 71969 !\Author: sp !\Ref: J. Troe, J. Phys. Chem. A 111 (2007) 3862-3867, Troe J JPCA 109:8320-8328 2005 !\Comment: WARNING !LOW / 4.4E38 -6.100 93932/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2O+O2<=>HCO+HO2 +8.07000000E+015 +0.00000000E+000 +5.34200000E+004 !\Author: WARNING !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING CH2O+O<=>HCO+OH +6.26000000E+009 +1.15000000E+000 +2.26000000E+003 !\Author: WARNING !\Ref: CURRAN FIT TO NIST DATABASE !\Comment: WARNING CH2O+H<=>HCO+H2 +1.06911540E+005 +2.73093000E+000 +1.88714000E+003 !\Author: UB !\Ref: S.WANG ET AL. J.PHYS.CHEM.A, 118(2014) 10201-10209 !\Comment: RE-FIT TO INCLUDE BRANCHING RATIO TO PROMPT PATHWAY CH2O+OH<=>HCO+H2O +2.18500000E+009 +1.17820000E+000 -5.76020000E+002 !\Author: UB !\Ref: V. VASUDEVAN ET AL. IJCK. 37 !\Comment: RE-FIT TO REMOVE NEGATIVE A-FACTOR BUT RETAIN BRANCHING RATIO TO PROMPT PATHWAY CH2O+HO2<=>HCO+H2O2 +7.10000000E-003 +4.51700000E+000 +6.58000000E+003 !\Author: UB/HJC !\Ref: ROBERTSON, S. H.; SEAKINS, P. W.; PILLING, M. J. CHEMICAL KINETICS, IN PILLING, M. J., ED.; ELSEVIER !\Comment: WARNING CH2O+CH3<=>HCO+CH4 +2.93000000E-002 +4.30000000E+000 +2.83100000E+003 !\Author: UB !\Ref: NIST FIT TO AVAILABLE EXP. 26-02-2018 !\Comment: WARNING CH2O+O2CHO<=>HCO+HO2CHO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3O2+CH2O TSANG / HAMPSON 1986 !\Comment: WARNING CH2O+OCHO<=>HCO+HOCHO +5.60000000E+012 +0.00000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2O+CH3O<=>HCO+CH3OH +6.62000000E+011 +0.00000000E+000 +2.29400000E+003 !\Author: WARNING !\Ref: FITTSCHEN, C., J. CHIM. PHYS. 95 !\Comment: WARNING CH2O+CH3O2<=>HCO+CH3O2H +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: PROMPT_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH2O+OH=>H+CO+H2O +2.56500000E+011 +6.93040000E-001 +9.36870000E+003 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING CH2O+H=>H+CO+H2 +1.94000000E+007 +2.19200000E+000 +1.17402900E+004 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ HCO+M<=>H+CO+M +4.75000000E+011 +6.60000000E-001 +1.48700000E+004 !\Author: UB !\Ref: LI ET AL. IJCK 2007 !\Comment: REMOVED X1.2 CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ HCO+O2<=>CO+HO2 +1.20000000E+010 +8.07000000E-001 -7.27000000E+002 !\Author: SP !\Ref: HSU ET AL. !\Comment: WARNING HCO+O<=>CO+OH +3.02000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+H<=>CO+H2 +9.13000000E+012 +4.10000000E-001 -2.15571500E+002 !\Author: UB !\Ref: L.B.HARDING, A.F.WAGNER, PROC. COMBUST. INST. 21(1986) 721-728 !\Comment: WARNING HCO+OH<=>CO+H2O +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+CH3<=>CO+CH4 +2.65000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MULENKO, S.A. REV. ROUM. PHYS. 32, 173(1987) !\Comment: WARNING HCO+HCO<=>CO+CH2O +2.70000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: G.FRIEDRICHS, J.T.HERBON, D.F.DAVIDSON, R.K.HANSON, PHYS. CHEM. CHEM. PHYS. 4(2002) 5778-5788 \COMMENT !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HCO+O<=>CO2+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+HO2=>CO2+H+OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+HCO=>H2+CO+CO +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH2OH(+M)<=>CH2O+H(+M) +7.37000000E+010 +8.11000000E-001 +3.95850000E+004 !\Author: SP !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING LOW / +3.50000000E+021 -1.99000000E+000 +2.40000000E+004 / TROE / +8.44000000E-001 +9.00000000E+002 +1.00000000E+000 +3.31500000E+003 / HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / CH2O / +2.5000 / CH3OH / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH3O(+M)<=>CH2O+H(+M) +1.13000000E+010 +1.21000000E+000 +2.40849000E+004 !\Author: UB !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING LOW / +6.02200000E+016 -5.47000000E-001 +1.80239000E+004 / TROE / +3.41000000E-001 +2.80000000E+001 +1.00000000E+003 +2.33900000E+003 / HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / CH3OH / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH2O+OH<=>HOCH2O +6.32000000E+006 +1.63000000E+000 +4.28400000E+003 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM XU /ZHU2006 HOCH2O<=>HOCHO+H +1.03200000E+017 -1.48000000E+000 +1.24800000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +2.04200000E+012 -1.61000000E+000 +7.28000000E+003 / PLOG / +4.00000000E-003 +8.06500000E+013 -1.90000000E+000 +8.11000000E+003 / PLOG / +1.80000000E-002 +3.55000000E+015 -2.20000000E+000 +8.99000000E+003 / PLOG / +7.50000000E-002 +1.56000000E+017 -2.50000000E+000 +9.91000000E+003 / PLOG / +3.16000000E-001 +5.38900000E+018 -2.77000000E+000 +1.08500000E+004 / PLOG / +1.33400000E+000 +8.62400000E+019 -2.93000000E+000 +1.17300000E+004 / PLOG / +5.62300000E+000 +2.40500000E+020 -2.87000000E+000 +1.24300000E+004 / PLOG / +2.37140000E+001 +3.21400000E+019 -2.42000000E+000 +1.27400000E+004 / PLOG / +1.00000000E+002 +1.03200000E+017 -1.48000000E+000 +1.24800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ CH2O+HO2<=>OCH2O2H +1.50000000E+011 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING OCH2O2H<=>HOCH2O2 +3.00000000E+011 +0.00000000E+000 +8.60000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING HOCH2O2+HO2<=>HOCH2O2H+O2 +3.50000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING HOCH2O+OH<=>HOCH2O2H +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ HCO+O2<=>O2CHO +1.20000000E+011 +0.00000000E+000 -1.10000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: HOCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ HOCHO(+M)<=>CO+H2O(+M) +7.50000000E+014 +0.00000000E+000 +6.87100000E+004 !\Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING LOW / +4.10000000E+015 +0.00000000E+000 +5.29800000E+004 / HOCHO(+M)<=>CO2+H2(+M) +4.50000000E+013 +0.00000000E+000 +6.82400000E+004 !\Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING LOW / +1.70000000E+015 +0.00000000E+000 +5.11100000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOCO+HO2<=>HOCHO+O2 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: H.G. YU, ET AL. J. CHEM. PHYS. 129(2008) 214307 !\Comment: WARNING HOCHO+O2<=>OCHO+HO2 +3.00000000E+013 +0.00000000E+000 +6.30000000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+H<=>HOCO+H2 +2.30000000E+002 +3.27200000E+000 +4.85800000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+H<=>OCHO+H2 +4.20000000E+005 +2.25500000E+000 +1.40910000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+O<=>HOCO+OH +5.10000000E+001 +3.42200000E+000 +4.21600000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+O<=>OCHO+OH +1.70000000E+005 +2.10300000E+000 +9.88000000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+OH<=>HOCO+H2O +7.80000000E-006 +5.57000000E+000 -2.36500000E+003 !\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING HOCHO+OH<=>OCHO+H2O +4.90000000E-005 +4.91000000E+000 -5.06700000E+003 !\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING HOCHO+CH3=>CH4+CO+OH +3.90000000E-007 +5.80000000E+000 +2.20000000E+003 !\Author: WARNING !\Ref: MARINOV ESTIMATE !\Comment: WARNING HOCHO+HO2<=>HOCO+H2O2 +4.70000000E-001 +3.97500000E+000 +1.67870000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+HO2<=>OCHO+H2O2 +3.90000000E+001 +3.08000000E+000 +2.52060000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ OCHO+O2<=>CO2+HO2 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH2O !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+CH3(+M)<=>C2H6(+M) +2.27700000E+015 -6.90000000E-001 +1.74900000E+002 !\Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING LOW / +8.05400000E+031 -3.75000000E+000 +9.81600000E+002 / TROE / +0.00000000E+000 +5.70000000E+002 +1.00000000E+030 +1.00000000E+030 / CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 / C2H5+H(+M)<=>C2H6(+M) +5.21000000E+017 -9.90000000E-001 +1.58000000E+003 !\Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING LOW / +1.99000000E+041 -7.08000000E+000 +6.68500000E+003 / TROE / +8.42000000E-001 +1.25000000E+002 +2.21900000E+003 +6.88200000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH3+CH3<=>H+C2H5 +1.03200000E+002 +3.23000000E+000 +1.12361000E+004 !\Author: WARNING !\Ref: STEWART ET AL C&F 1989 !\Comment: WARNING PLOG / +1.00000000E-002 +4.74000000E+012 +1.05000000E-001 +1.06643000E+004 / PLOG / +1.00000000E-001 +2.57000000E+013 -9.60000000E-002 +1.14061000E+004 / PLOG / +1.00000000E+000 +3.10000000E+014 -3.62000000E-001 +1.33725000E+004 / PLOG / +1.00000000E+001 +2.15000000E+010 +8.85000000E-001 +1.35325000E+004 / PLOG / +1.00000000E+002 +1.03200000E+002 +3.23000000E+000 +1.12361000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H6+O2<=>C2H5+HO2 +6.03000000E+013 +0.00000000E+000 +5.18700000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C2H6+O<=>C2H5+OH +3.55000000E+006 +2.40000000E+000 +5.83000000E+003 !\Author: WARNING !\Ref: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247(1993) !\Comment: WARNING C2H6+H<=>C2H5+H2 +7.35000000E+003 +3.10000000E+000 +5.34000000E+003 !\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING DUP C2H6+H<=>C2H5+H2 +3.26000000E+014 +0.00000000E+000 +1.37000000E+004 !\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING DUP C2H6+OH<=>C2H5+H2O +1.61390000E+006 +2.22400000E+000 +7.41230000E+002 !\Author: UB !\Ref: L.N. KRASNOPEROV, J.V.MICAHEL, J.PHYS.CHEM.A, 108(2004) 5643-5648 !\Comment: WARNING C2H6+HO2<=>C2H5+H2O2 2.77E+01 3.59 1.56E+04! new fit by SM C2H6+O2CHO<=>C2H5+HO2CHO +4.23000000E+003 +2.96000000E+000 +1.05000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING HO2CHO(+M)<=>OCHO + OH(+M) 4.04972E+19 -1.153 44250.49 !\Author: analogy to CH3CO2H = CH3O+OH (based on BDE) LOW / 3.80285E+42 -7.502 46756.097 / TROE / 0.8375 36562 498.8 9990 / C2H6+CH<=>C2H5+CH2 +1.10000000E+014 +0.00000000E+000 -2.60000000E+002 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H6+CH2(S)<=>C2H5+CH3 +1.20000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS / CI, AUTUMN 1988 !\Comment: WARNING C2H6+CH3<=>C2H5+CH4 +3.45000000E+001 +3.44000000E+000 +1.03910000E+004 !\Author: UB !\Ref: S.L.PEUKERT, N.J.LABBE, R.SIVARAMAKRISHNAN, J.V.MICHAEL, J.PHYS.CHEM.A, 117(2013) 10228-10238 !\Comment: WARNING C2H6+CH3O<=>C2H5+CH3OH +2.41000000E+011 +0.00000000E+000 +7.09000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H6+CH3O2=C2H5+CH3O2H +4.04000000E+001 +3.55000000E+000 +1.69000000E+004 !\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING C2H6+C2H5O2=C2H5+C2H5O2H +5.88000000E+001 +3.49000000E+000 +1.71000000E+004 !\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H4+H(+M)<=>C2H5(+M) +9.56900000E+008 +1.46300000E+000 +1.35500000E+003 !\Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING LOW / +1.41900000E+039 -6.64200000E+000 +5.76900000E+003 / TROE / -5.69000000E-001 +2.99000000E+002 -9.14700000E+003 +1.52400000E+002 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / HE / 0.5 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C2H5+H<=>C2H4+H2 +1.81000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: Y.ZHANG, Q.S.LI, S.W.ZHANG, J.MOL.STRUCT.(THEOCHEM) 682(2004) 163-170 !\Comment: WARNING C2H4+C2H4<=>C2H5+C2H3 +4.82000000E+014 +0.00000000E+000 +7.15300000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H5+CH3<=>CH4+C2H4 +1.18000000E+004 +2.45000000E+000 -2.92100000E+003 !\Author: WARNING !\Ref: ZHU, R.S. ET AL.,J. CHEM. PHYS. 120 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H5+O<=>C2H5O +3.17000000E+013 +3.00000000E-002 -3.94000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING C2H5+O<=>C2H4+OH +3.17000000E+012 +3.00000000E-002 -3.94000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H5+OH<=>C2H4+H2O +4.69610000E+018 -1.58050000E+000 +7.99920000E+003 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.29260000E+019 -1.96000000E+000 +2.72700000E+002 / PLOG / +1.00000000E-002 +1.21840000E+019 -1.95330000E+000 +2.38800000E+002 / PLOG / +1.00000000E-001 +4.10520000E+019 -2.10070000E+000 +6.25400000E+002 / PLOG / +1.00000000E+000 +7.94060000E+022 -2.98920000E+000 +3.86260000E+003 / PLOG / +1.00000000E+001 +2.79260000E+024 -3.32870000E+000 +7.74880000E+003 / PLOG / +1.00000000E+002 +4.69610000E+018 -1.58050000E+000 +7.99920000E+003 / C2H5+OH<=>CH3+CH2OH +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H5+HO2<=>C2H5O+OH +1.00000000E+012 +2.69000000E-001 -6.88000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5+HO2<=>C2H4+H2O2 +6.20000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W.LUDWIG, B.BRANDT, G.FRIEDRICHS, F.TEMPS, J.PHYS.CHEM.A, 110(2006) 3330-3337, 80 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3O2 !___________________________________________________________________________________________________________ C2H5+CH3O2<=>C2H5O+CH3O +8.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5+O2<=>C2H5O2 +1.59000000E+030 -5.56000000E+000 +5.90900000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.28000000E+042 -1.11200000E+001 +5.13700000E+003 / PLOG / +3.00000000E-004 +1.95000000E+043 -1.13000000E+001 +5.48500000E+003 / PLOG / +1.00000000E-003 +1.22000000E+044 -1.13600000E+001 +5.85000000E+003 / PLOG / +3.00000000E-003 +3.23000000E+044 -1.13200000E+001 +6.19800000E+003 / PLOG / +1.00000000E-002 +1.31000000E+045 -1.13300000E+001 +6.76100000E+003 / PLOG / +3.00000000E-002 +1.20000000E+045 -1.11500000E+001 +7.16300000E+003 / PLOG / +1.00000000E-001 +4.34000000E+044 -1.08300000E+001 +7.56400000E+003 / PLOG / +3.00000000E-001 +4.87000000E+043 -1.03700000E+001 +7.81000000E+003 / PLOG / +1.00000000E+000 +3.98000000E+042 -9.86000000E+000 +8.12400000E+003 / PLOG / +3.00000000E+000 +1.24000000E+040 -8.95000000E+000 +7.85700000E+003 / PLOG / +1.00000000E+001 +2.16000000E+037 -7.95000000E+000 +7.52500000E+003 / PLOG / +3.00000000E+001 +1.59000000E+034 -6.88000000E+000 +6.91300000E+003 / PLOG / +1.00000000E+002 +1.59000000E+030 -5.56000000E+000 +5.90900000E+003 / C2H5+O2<=>C2H4O2H +1.90000000E+015 -1.72000000E+000 +8.03400000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.23000000E+021 -5.53000000E+000 -8.35000000E+001 / PLOG / +3.00000000E-004 +4.60000000E+023 -6.12000000E+000 +5.86300000E+002 / PLOG / +1.00000000E-003 +2.86000000E+025 -6.60000000E+000 +1.27900000E+003 / PLOG / +3.00000000E-003 +2.90000000E+024 -6.19000000E+000 +1.22900000E+003 / PLOG / +1.00000000E-002 +5.88000000E+025 -6.49000000E+000 +2.02600000E+003 / PLOG / +3.00000000E-002 +2.90000000E+025 -6.26000000E+000 +2.44900000E+003 / PLOG / +1.00000000E-001 +4.63000000E+026 -6.47000000E+000 +3.59800000E+003 / PLOG / +3.00000000E-001 +4.74000000E+026 -6.29000000E+000 +4.51800000E+003 / PLOG / +1.00000000E+000 +3.59000000E+026 -6.03000000E+000 +5.71500000E+003 / PLOG / +3.00000000E+000 +6.32000000E+025 -5.58000000E+000 +6.79300000E+003 / PLOG / +1.00000000E+001 +6.63000000E+023 -4.74000000E+000 +7.75600000E+003 / PLOG / +3.00000000E+001 +7.71000000E+020 -3.63000000E+000 +8.31900000E+003 / PLOG / +1.00000000E+002 +1.90000000E+015 -1.72000000E+000 +8.03400000E+003 / C2H5+O2<=>C2H4+HO2 +1.89000000E+011 +1.40000000E-001 +6.37300000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +9.10000000E+000 +2.87000000E+000 -5.09900000E+003 / PLOG / +3.00000000E-004 +1.18000000E+001 +2.84000000E+000 -5.02900000E+003 / PLOG / +1.00000000E-003 +2.82000000E+001 +2.73000000E+000 -4.78000000E+003 / PLOG / +3.00000000E-003 +1.10000000E+002 +2.56000000E+000 -4.38000000E+003 / PLOG / +1.00000000E-002 +9.57000000E+002 +2.30000000E+000 -3.73500000E+003 / PLOG / +3.00000000E-002 +1.32000000E+004 +1.98000000E+000 -2.93300000E+003 / PLOG / +1.00000000E-001 +4.90000000E+005 +1.54000000E+000 -1.79000000E+003 / PLOG / +3.00000000E-001 +2.41000000E+007 +1.07000000E+000 -4.97700000E+002 / PLOG / +1.00000000E+000 +2.47000000E+009 +5.10000000E-001 +1.15700000E+003 / PLOG / +3.00000000E+000 +1.36000000E+011 +4.00000000E-002 +2.78900000E+003 / PLOG / +1.00000000E+001 +3.13000000E+012 -3.10000000E-001 +4.50100000E+003 / PLOG / +3.00000000E+001 +5.29000000E+012 -3.30000000E-001 +5.72800000E+003 / PLOG / +1.00000000E+002 +1.89000000E+011 +1.40000000E-001 +6.37300000E+003 / C2H5+O2<=>C2H4O1-2+OH +9.68000000E+014 -1.22000000E+000 +1.25000000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.37000000E-005 +4.20000000E+000 -5.61800000E+003 / PLOG / +3.00000000E-004 +1.85000000E-005 +4.16000000E+000 -5.53700000E+003 / PLOG / +1.00000000E-003 +4.96000000E-005 +4.04000000E+000 -5.26000000E+003 / PLOG / +3.00000000E-003 +2.27000000E-004 +3.85000000E+000 -4.82500000E+003 / PLOG / +1.00000000E-002 +2.59000000E-003 +3.55000000E+000 -4.12100000E+003 / PLOG / +3.00000000E-002 +5.18000000E-002 +3.18000000E+000 -3.23800000E+003 / PLOG / +1.00000000E-001 +4.06000000E+000 +2.65000000E+000 -1.92800000E+003 / PLOG / +3.00000000E-001 +6.08000000E+002 +2.04000000E+000 -3.70900000E+002 / PLOG / +1.00000000E+000 +4.86000000E+005 +1.22000000E+000 +1.80200000E+003 / PLOG / +3.00000000E+000 +4.99000000E+008 +3.90000000E-001 +4.21800000E+003 / PLOG / +1.00000000E+001 +8.78000000E+011 -4.90000000E-001 +7.19000000E+003 / PLOG / +3.00000000E+001 +1.69000000E+014 -1.09000000E+000 +9.93600000E+003 / PLOG / +1.00000000E+002 +9.68000000E+014 -1.22000000E+000 +1.25000000E+004 / C2H5O2<=>C2H4O2H +1.87000000E+008 +5.70000000E-001 +2.85900000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.15000000E+031 -8.25000000E+000 +2.93600000E+004 / PLOG / +3.00000000E-004 +3.50000000E+030 -7.88000000E+000 +2.93300000E+004 / PLOG / +1.00000000E-003 +1.52000000E+029 -7.37000000E+000 +2.92100000E+004 / PLOG / +3.00000000E-003 +3.47000000E+027 -6.77000000E+000 +2.90000000E+004 / PLOG / +1.00000000E-002 +3.57000000E+025 -6.04000000E+000 +2.87800000E+004 / PLOG / +3.00000000E-002 +1.60000000E+024 -5.51000000E+000 +2.88000000E+004 / PLOG / +1.00000000E-001 +1.44000000E+021 -4.40000000E+000 +2.84100000E+004 / PLOG / +3.00000000E-001 +2.85000000E+019 -3.73000000E+000 +2.84900000E+004 / PLOG / +1.00000000E+000 +1.27000000E+017 -2.81000000E+000 +2.85000000E+004 / PLOG / +3.00000000E+000 +5.27000000E+014 -1.90000000E+000 +2.84700000E+004 / PLOG / +1.00000000E+001 +4.67000000E+013 -1.40000000E+000 +2.89700000E+004 / PLOG / +3.00000000E+001 +4.21000000E+012 -9.20000000E-001 +2.93800000E+004 / PLOG / +1.00000000E+002 +1.87000000E+008 +5.70000000E-001 +2.85900000E+004 / C2H5O2<=>C2H4+HO2 +1.58000000E+026 -4.37000000E+000 +3.48400000E+004 !\Author: SERJIO !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.91000000E+046 -1.18500000E+001 +3.64400000E+004 / PLOG / +3.00000000E-004 +4.21000000E+046 -1.18800000E+001 +3.68200000E+004 / PLOG / +1.00000000E-003 +3.63000000E+046 -1.17700000E+001 +3.71000000E+004 / PLOG / +3.00000000E-003 +1.70000000E+046 -1.15800000E+001 +3.73300000E+004 / PLOG / +1.00000000E-002 +4.36000000E+045 -1.12800000E+001 +3.75700000E+004 / PLOG / +3.00000000E-002 +8.12000000E+044 -1.09400000E+001 +3.77800000E+004 / PLOG / +1.00000000E-001 +4.61000000E+043 -1.04300000E+001 +3.79100000E+004 / PLOG / +3.00000000E-001 +8.69000000E+041 -9.77000000E+000 +3.78600000E+004 / PLOG / +1.00000000E+000 +8.65000000E+039 -9.01000000E+000 +3.77800000E+004 / PLOG / +3.00000000E+000 +7.24000000E+036 -7.95000000E+000 +3.72400000E+004 / PLOG / +1.00000000E+001 +4.30000000E+033 -6.84000000E+000 +3.66600000E+004 / PLOG / +3.00000000E+001 +1.92000000E+030 -5.71000000E+000 +3.59100000E+004 / !PLOG / +1.00000000E+002 +1.58000000E+026 -4.37000000E+000 +3.48400000E+004 / PLOG / +1.00000000E+002 2.37E+26 -4.37 34840.0 / C2H5O2<=>C2H4O1-2+OH +2.45000000E+031 -6.10000000E+000 +4.45600000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +2.00000000E+049 -1.33200000E+001 +3.88200000E+004 / PLOG / +3.00000000E-004 +1.66000000E+050 -1.35200000E+001 +3.95100000E+004 / PLOG / +1.00000000E-003 +6.61000000E+050 -1.36200000E+001 +4.01800000E+004 / PLOG / +3.00000000E-003 +3.89000000E+048 -1.28500000E+001 +3.98300000E+004 / PLOG / +1.00000000E-002 +7.63000000E+048 -1.28200000E+001 +4.06200000E+004 / PLOG / +3.00000000E-002 +9.69000000E+046 -1.21100000E+001 +4.06400000E+004 / PLOG / +1.00000000E-001 +9.94000000E+046 -1.19400000E+001 +4.16700000E+004 / PLOG / +3.00000000E-001 +1.25000000E+045 -1.12000000E+001 +4.20200000E+004 / PLOG / +1.00000000E+000 +1.48000000E+044 -1.07100000E+001 +4.30400000E+004 / PLOG / +3.00000000E+000 +1.03000000E+042 -9.86000000E+000 +4.36400000E+004 / PLOG / +1.00000000E+001 +2.46000000E+039 -8.87000000E+000 +4.42900000E+004 / PLOG / +3.00000000E+001 +1.85000000E+036 -7.75000000E+000 +4.46600000E+004 / PLOG / +1.00000000E+002 +2.45000000E+031 -6.10000000E+000 +4.45600000E+004 / C2H4O2H<=>C2H4O1-2+OH +3.18000000E+021 -2.97000000E+000 +1.64000000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +2.20000000E+024 -5.76000000E+000 +1.24100000E+004 / PLOG / +3.00000000E-004 +7.31000000E+026 -6.39000000E+000 +1.33400000E+004 / PLOG / +1.00000000E-003 +1.26000000E+029 -6.91000000E+000 +1.42400000E+004 / PLOG / +3.00000000E-003 +1.68000000E+028 -6.45000000E+000 +1.42300000E+004 / PLOG / +1.00000000E-002 +2.19000000E+030 -6.94000000E+000 +1.52200000E+004 / PLOG / +3.00000000E-002 +1.40000000E+030 -6.70000000E+000 +1.55400000E+004 / PLOG / +1.00000000E-001 +9.95000000E+031 -7.10000000E+000 +1.66100000E+004 / PLOG / +3.00000000E-001 +6.33000000E+031 -6.87000000E+000 +1.70800000E+004 / PLOG / +1.00000000E+000 +2.01000000E+031 -6.53000000E+000 +1.75500000E+004 / PLOG / +3.00000000E+000 +1.19000000E+030 -6.00000000E+000 +1.77500000E+004 / PLOG / +1.00000000E+001 +4.00000000E+027 -5.08000000E+000 +1.75500000E+004 / PLOG / +3.00000000E+001 +7.84000000E+024 -4.12000000E+000 +1.71300000E+004 / PLOG / +1.00000000E+002 +3.18000000E+021 -2.97000000E+000 +1.64000000E+004 / C2H4+HO2<=>C2H4O2H +4.40000000E+018 -2.17000000E+000 +1.68400000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.14000000E+020 -5.24000000E+000 +1.10300000E+004 / PLOG / +3.00000000E-004 +2.70000000E+020 -5.14000000E+000 +1.14300000E+004 / PLOG / +1.00000000E-003 +2.57000000E+021 -5.24000000E+000 +1.21900000E+004 / PLOG / +3.00000000E-003 +1.17000000E+023 -5.53000000E+000 +1.29900000E+004 / PLOG / +1.00000000E-002 +6.65000000E+025 -6.13000000E+000 +1.41400000E+004 / PLOG / +3.00000000E-002 +2.22000000E+027 -6.37000000E+000 +1.49800000E+004 / PLOG / +1.00000000E-001 +8.69000000E+028 -6.60000000E+000 +1.60100000E+004 / PLOG / +3.00000000E-001 +3.44000000E+029 -6.55000000E+000 +1.68000000E+004 / PLOG / +1.00000000E+000 +2.67000000E+029 -6.27000000E+000 +1.75300000E+004 / PLOG / +3.00000000E+000 +2.15000000E+028 -5.71000000E+000 +1.79400000E+004 / PLOG / +1.00000000E+001 +1.49000000E+026 -4.82000000E+000 +1.80700000E+004 / PLOG / +3.00000000E+001 +2.14000000E+023 -3.77000000E+000 +1.78200000E+004 / PLOG / +1.00000000E+002 +4.40000000E+018 -2.17000000E+000 +1.68400000E+004 / C2H4+HO2<=>C2H4O1-2+OH +2.22000000E+012 +1.60000000E-001 +1.99800000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.03000000E+004 +2.42000000E+000 +1.20500000E+004 / PLOG / +3.00000000E-004 +1.07000000E+004 +2.41000000E+000 +1.20600000E+004 / PLOG / +1.00000000E-003 +1.09000000E+004 +2.41000000E+000 +1.20700000E+004 / PLOG / +3.00000000E-003 +1.15000000E+004 +2.41000000E+000 +1.20800000E+004 / PLOG / +1.00000000E-002 +1.34000000E+004 +2.39000000E+000 +1.21200000E+004 / PLOG / +3.00000000E-002 +2.01000000E+004 +2.34000000E+000 +1.22300000E+004 / PLOG / +1.00000000E-001 +5.97000000E+004 +2.20000000E+000 +1.25300000E+004 / PLOG / +3.00000000E-001 +4.15000000E+005 +1.96000000E+000 +1.30900000E+004 / PLOG / +1.00000000E+000 +1.32000000E+007 +1.54000000E+000 +1.41200000E+004 / PLOG / +3.00000000E+000 +9.33000000E+008 +1.02000000E+000 +1.54700000E+004 / PLOG / +1.00000000E+001 +1.08000000E+011 +4.50000000E-001 +1.72200000E+004 / PLOG / +3.00000000E+001 +2.12000000E+012 +1.10000000E-001 +1.87500000E+004 / PLOG / +1.00000000E+002 +2.22000000E+012 +1.60000000E-001 +1.99800000E+004 / !=========================================================================================================== !\SUBSPECIES: C2H5O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5O2+HO2<=>C2H5O2H+O2 +1.75000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING C2H5O2+CH2O<=>C2H5O2H+HCO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H5O2+CH4<=>C2H5O2H+CH3 +1.24000000E+001 +3.69000000E+000 +2.13000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C2H5O2+CH3OH<=>C2H5O2H+CH2OH +1.81000000E+012 +0.00000000E+000 +1.37100000E+004 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING C2H5O2+H2<=>C2H5O2H+H +1.50000000E+014 +0.00000000E+000 +2.60300000E+004 !\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ C2H5O2H(+M)<=>C2H5O+OH(+M) +4.04972000E+019 -1.15300000E+000 +4.42504900E+004 !\Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING LOW / +3.80285000E+042 -7.50200000E+000 +4.67560970E+004 / TROE / +8.37500000E-001 +3.65620000E+004 +4.98800000E+002 +9.99000000E+003 / !=========================================================================================================== !\ENDSUBSPECIES: C2H5O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H4O1-2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H4O1-2<=>CH3+HCO +3.63000000E+013 +0.00000000E+000 +5.72000000E+004 !\Author: WARNING !\Ref: LIFSHITZ ET AL. 1983 !\Comment: WARNING C2H4O1-2<=>CH3CHO +7.40700000E+012 +0.00000000E+000 +5.38000000E+004 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H4O1-2+H<=>C2H3O1-2+H2 +8.00000000E+013 +0.00000000E+000 +9.68000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+OH<=>C2H3O1-2+H2O +1.78000000E+013 +0.00000000E+000 +3.61000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+HO2<=>C2H3O1-2+H2O2 +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING C2H4O1-2+CH3<=>C2H3O1-2+CH4 +1.07000000E+012 +0.00000000E+000 +1.18300000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH +1.20000000E+011 +0.00000000E+000 +6.75000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C2H3O1-2<=>CH3CO +8.50000000E+014 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H3O1-2<=>CH2CHO +1.00000000E+014 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H4O1-2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H4 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+H<=>C2H4 +1.24950000E+019 -1.59200000E+000 +1.96108900E+003 !\Author: ABS REFIT_ARAMCO BASIS !\Ref: S.J.KLIPPENSTEIN, L.B.HARDING, PHYS.CHEM.CHEM.PHYS. 1(1999) 989 !\Comment: BASIS FOR THE CHEMICALLY ACTIVATED PATHWAY PLOG / +1.00000000E-003 +1.19350000E+026 -5.02100000E+000 +3.08975700E+003 / PLOG / +1.00000000E-002 +1.05350000E+027 -5.00000000E+000 +3.07336400E+003 / PLOG / +1.00000000E-001 +2.10700000E+028 -5.08500000E+000 +3.48577200E+003 / PLOG / +1.00000000E+000 +8.82000000E+029 -5.23600000E+000 +5.08016400E+003 / PLOG / +1.00000000E+001 +3.62390000E+022 -2.79100000E+000 +2.63700500E+003 / PLOG / +1.00000000E+002 +1.24950000E+019 -1.59200000E+000 +1.96108900E+003 / C2H4(+M)<=>H2+H2CC(+M) +8.00000000E+012 +4.40000000E-001 +8.88000000E+004 !\Author: ABS GLARBORG_ET AL 2016_WANG !\Ref: WARNING !\Comment: WARNING !!LOW / +1.58000000E+051 -9.30000000E+000 +9.78000000E+004 / !\GRI 3 LOW / +7.00000000E+050 -9.31000000E+000 +9.99000000E+004 / !\GLARBORG_ET AL 2016_WANG TROE / +7.34500000E-001 +1.80000000E+002 +1.03500000E+003 +5.41700000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H4+O2<=>C2H3+HO2 +7.17000000E+013 +0.00000000E+000 +6.00100000E+004 !\Author: UB !\Ref: H.HUA, B.RUSCIC, B.S.WANG, CHEM. PHYS. 311(2005) 335-341 !\Comment: WARNING C2H4+H<=>C2H3+H2 +6.18900000E+006 +2.31000000E+000 +1.28299000E+004 !\Author: UB !\Ref: K.P.SOMERS PERSONAL COMMUNICATION WB97XD/CC-PVTZ//QCISD-T !\Comment: WARNING C2H4+OH<=>C2H3+H2O +1.34880000E-001 +4.19650000E+000 -8.65630000E+002 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, J. PHYS. CHEM. A, 110(2006) 6960-6970 !\Comment: WARNING C2H4+HO2<=>C2H3+H2O2 +1.91400000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: C3 NUIG CALCULATION J.M !\Comment: ADDED AS ANALOGY TO ABSTRACTION FROM PROPENE VINYL SITE INCREASED AX2 TO ACCOUNT FOR NO. H-ATOMS C2H4+CH3O<=>C2H3+CH3OH +1.20000000E+011 +0.00000000E+000 +6.75000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H4+CH3O2<=>C2H3+CH3O2H +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 C2H4+C2H5O2<=>C2H3+C2H5O2H +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 C2H4+CH3CO3<=>C2H3+CH3CO3H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C2H4+CH3<=>C2H3+CH4 +9.75564000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING DUP C2H4+CH3<=>C2H3+CH4 +8.12970000E-005 +4.41700000E+000 +8.83580000E+003 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING DUP C2H4+C2H5<=>C2H3+C2H6 +4.87782000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3 DUP C2H4+C2H5<=>C2H3+C2H6 +4.06485000E-005 +4.41700000E+000 +8.83580000E+003 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3 DUP C2H4+C2H3OO<=>C2H3+C2H3OOH +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H4+O<=>CH3+HCO +5.70800000E+017 -1.71300000E+000 +2.88776000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH3CO+H +8.41400000E+012 -4.81000000E-001 +1.95250000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2CHO+H +3.00500000E+010 +7.95000000E-001 +1.95253000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2+CH2O +5.77500000E+006 +1.99100000E+000 +2.85975000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2CO+H2 +2.11800000E+016 -1.61700000E+000 +2.85963000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH+CH4<=>C2H4+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134(1980). !\Comment: WARNING CH2(S)+CH3<=>C2H4+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV ESTIMATE. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H4+OH<=>CH3+CH2O +2.76000000E+013 -5.00000000E-001 +1.14551000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +5.35000000E+000 +2.92000000E+000 -1.73270000E+003 / PLOG / +2.50000000E-002 +3.19000000E+001 +2.71000000E+000 -1.17230000E+003 / PLOG / +1.00000000E-001 +5.55000000E+002 +2.36000000E+000 -1.80800000E+002 / PLOG / +1.00000000E+000 +1.78000000E+005 +1.68000000E+000 +2.06050000E+003 / PLOG / +1.00000000E+001 +2.37000000E+009 +5.60000000E-001 +6.00670000E+003 / PLOG / +1.00000000E+002 +2.76000000E+013 -5.00000000E-001 +1.14551000E+004 / C2H4+OH<=>CH3CHO+H +6.80000000E+009 +8.10000000E-001 +1.38673000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E-007 +5.30000000E+000 -2.05060000E+003 / PLOG / +2.50000000E-002 +8.73000000E-005 +4.57000000E+000 -6.18000000E+002 / PLOG / +1.00000000E-001 +4.03000000E-001 +3.54000000E+000 +1.88170000E+003 / PLOG / +1.00000000E+000 +2.38000000E-002 +3.91000000E+000 +1.72270000E+003 / PLOG / +1.00000000E+001 +8.25000000E+008 +1.01000000E+000 +1.05073000E+004 / PLOG / +1.00000000E+002 +6.80000000E+009 +8.10000000E-001 +1.38673000E+004 / C2H4+OH<=>C2H3OH+H +8.55000000E+010 +7.50000000E-001 +1.14908000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +1.04000000E+004 +2.60000000E+000 +4.12100000E+003 / PLOG / +2.50000000E-002 +1.07000000E+004 +2.60000000E+000 +4.12900000E+003 / PLOG / +1.00000000E-001 +1.52000000E+004 +2.56000000E+000 +4.23830000E+003 / PLOG / +1.00000000E+000 +3.19000000E+005 +2.19000000E+000 +5.25560000E+003 / PLOG / +1.00000000E+001 +1.94000000E+008 +1.43000000E+000 +7.82880000E+003 / PLOG / +1.00000000E+002 +8.55000000E+010 +7.50000000E-001 +1.14908000E+004 / C2H4+OH<=>PC2H4OH +1.12000000E+026 -4.10100000E+000 +5.75700000E+003 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +1.74000000E+043 -1.04610000E+001 +7.69870000E+003 / PLOG / +2.50000000E-002 +3.25000000E+037 -8.62900000E+000 +5.21470000E+003 / PLOG / +1.00000000E-001 +1.84000000E+035 -7.75000000E+000 +4.90890000E+003 / PLOG / +1.00000000E+000 +2.56000000E+036 -7.75200000E+000 +6.94610000E+003 / PLOG / +1.00000000E+001 +3.70000000E+033 -6.57300000E+000 +7.60590000E+003 / PLOG / +1.00000000E+002 +1.12000000E+026 -4.10100000E+000 +5.75700000E+003 / !=========================================================================================================== !\SUBSPECIES: C2H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H2+H(+M)<=>C2H3(+M) +1.71000000E+010 +1.26600000E+000 +2.70900000E+003 !\Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING LOW / +6.34600000E+031 -4.66400000E+000 +3.78000000E+003 / TROE / +7.88000000E-001 -1.02000000E+004 +1.00000000E-030 / AR / +0.7000 / N2 / +1.4000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / HE/3.0/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+O2<=>C2H3OO +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+024 -5.45000000E+000 +9.66200000E+003 / PLOG / +1.00000000E-002 +1.78000000E-009 +4.15000000E+000 -4.70700000E+003 / PLOG / +1.00000000E-001 +3.48000000E+056 -1.50100000E+001 +1.91600000E+004 / PLOG / +1.00000000E-001 +2.36000000E+022 -4.52000000E+000 +2.83900000E+003 / PLOG / +3.16000000E-001 +1.25000000E+064 -1.69700000E+001 +2.12900000E+004 / PLOG / +3.16000000E-001 +2.00000000E+026 -5.43000000E+000 +2.72500000E+003 / PLOG / +1.00000000E+000 +3.34000000E+061 -1.57900000E+001 +2.01500000E+004 / PLOG / +1.00000000E+000 +6.13000000E+028 -5.89000000E+000 +3.15400000E+003 / PLOG / +3.16000000E+000 +7.34000000E+053 -1.31100000E+001 +1.73000000E+004 / PLOG / +3.16000000E+000 +2.14000000E+029 -5.80000000E+000 +3.52000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+048 -1.12100000E+001 +1.60000000E+004 / PLOG / +1.00000000E+001 +3.48000000E+028 -5.37000000E+000 +3.63600000E+003 / PLOG / +3.16000000E+001 +2.33000000E+043 -9.38000000E+000 +1.48100000E+004 / PLOG / +3.16000000E+001 +3.32000000E+027 -4.95000000E+000 +3.61000000E+003 / PLOG / +1.00000000E+002 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 / PLOG / +1.00000000E+002 +1.03000000E+027 -4.72000000E+000 +3.68000000E+003 / C2H3+O2<=>CHCHO+OH +1.65000000E+030 -5.35000000E+000 +1.84300000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.91000000E+011 -1.10000000E-001 +2.13100000E+003 / PLOG / +1.00000000E-002 +9.91000000E+011 -6.60000000E-001 -6.00000000E-001 / PLOG / +1.00000000E-001 +1.13000000E+009 +5.50000000E-001 +4.60000000E+001 / PLOG / +1.00000000E-001 +6.94000000E+014 -1.16000000E+000 +4.54200000E+003 / PLOG / +3.16000000E-001 +8.46000000E+008 +5.60000000E-001 +7.00000000E-001 / PLOG / +3.16000000E-001 +2.79000000E+013 -7.20000000E-001 +3.47900000E+003 / PLOG / +1.00000000E+000 +2.75000000E+014 -1.83000000E+000 +4.60000000E+000 / PLOG / +1.00000000E+000 +4.99000000E+011 -1.40000000E-001 +1.99500000E+003 / PLOG / +3.16000000E+000 +2.58000000E+020 -2.84000000E+000 +7.53000000E+003 / PLOG / +3.16000000E+000 +2.35000000E+010 +2.30000000E-001 +1.57300000E+003 / PLOG / +1.00000000E+001 +9.18000000E+014 -2.26000000E+000 -4.00000000E-001 / PLOG / +1.00000000E+001 +1.70000000E+014 -8.20000000E-001 +4.45000000E+003 / PLOG / +3.16000000E+001 +6.11000000E+025 -4.21000000E+000 +1.30500000E+004 / PLOG / +3.16000000E+001 +1.42000000E+011 +5.00000000E-002 +3.77400000E+003 / PLOG / +1.00000000E+002 +1.65000000E+030 -5.35000000E+000 +1.84300000E+004 / PLOG / +1.00000000E+002 +3.17000000E+011 -2.00000000E-002 +5.33800000E+003 / C2H3+O2<=>CH2CHO+O +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C2H3+O2<=>C2H2+HO2 +1.06000000E+017 -1.45000000E+000 +1.22300000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.08000000E+007 +1.28000000E+000 +3.32200000E+003 / PLOG / +1.00000000E-002 +4.76000000E+001 +2.75000000E+000 -7.96400000E+002 / PLOG / +1.00000000E-001 +7.75000000E+006 +1.33000000E+000 +3.21600000E+003 / PLOG / +1.00000000E-001 +5.16000000E+001 +2.73000000E+000 -7.68300000E+002 / PLOG / +3.16000000E-001 +1.21000000E+007 +1.27000000E+000 +3.31100000E+003 / PLOG / +3.16000000E-001 +5.55000000E+001 +2.73000000E+000 -6.58500000E+002 / PLOG / +1.00000000E+000 +2.15000000E+007 +1.19000000E+000 +3.36700000E+003 / PLOG / +1.00000000E+000 +4.60000000E+001 +2.76000000E+000 -4.92800000E+002 / PLOG / +3.16000000E+000 +1.13000000E+008 +1.00000000E+000 +3.69500000E+003 / PLOG / +3.16000000E+000 +3.75000000E+000 +3.07000000E+000 -6.01000000E+002 / PLOG / +1.00000000E+001 +1.31000000E+011 +1.20000000E-001 +5.87200000E+003 / PLOG / +1.00000000E+001 +5.48000000E+000 +3.07000000E+000 +8.57000000E+001 / PLOG / +3.16000000E+001 +1.19000000E+009 +8.20000000E-001 +5.61700000E+003 / PLOG / +3.16000000E+001 +4.47000000E+008 +0.00000000E+000 +9.55000000E+002 / PLOG / +1.00000000E+002 +1.06000000E+017 -1.45000000E+000 +1.22300000E+004 / PLOG / +1.00000000E+002 +2.02000000E+001 +2.94000000E+000 +1.84700000E+003 / C2H3+O2<=>CHOCHO+H +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +4.79000000E+014 -1.03000000E+000 +9.12000000E+002 / PLOG / +1.00000000E-002 +2.80000000E-004 +4.04000000E+000 -7.01900000E+003 / PLOG / +1.00000000E-001 +5.03000000E+014 -1.04000000E+000 +9.22500000E+002 / PLOG / +1.00000000E-001 +3.45000000E-004 +4.01000000E+000 -6.97800000E+003 / PLOG / +3.16000000E-001 +6.43000000E+014 -1.07000000E+000 +9.82900000E+002 / PLOG / +3.16000000E-001 +9.73000000E-004 +3.89000000E+000 -6.76800000E+003 / PLOG / +1.00000000E+000 +3.73000000E+015 -1.29000000E+000 +1.44100000E+003 / PLOG / +1.00000000E+000 +4.98000000E-001 +3.15000000E+000 -5.49600000E+003 / PLOG / +3.16000000E+000 +2.44000000E+018 -2.13000000E+000 +3.23400000E+003 / PLOG / +3.16000000E+000 +1.34000000E+005 +1.67000000E+000 -2.93100000E+003 / PLOG / +1.00000000E+001 +1.30000000E+015 -1.09000000E+000 +2.39300000E+003 / PLOG / +1.00000000E+001 +4.50000000E+015 -3.08000000E+000 -4.83600000E+003 / PLOG / +3.16000000E+001 +3.57000000E+033 -6.50000000E+000 +1.49100000E+004 / PLOG / +3.16000000E+001 +3.84000000E+010 +2.20000000E-001 +9.41300000E+002 / PLOG / +1.00000000E+002 +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 / PLOG / +1.00000000E+002 +2.75000000E+008 +8.30000000E-001 +8.57600000E+002 / C2H3+O2<=>CH2CO+OH +1.66000000E+010 +3.60000000E-001 +1.20100000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +8.66000000E+002 +2.41000000E+000 +6.06100000E+003 / PLOG / +1.00000000E-002 +1.82000000E-001 +3.12000000E+000 +1.33100000E+003 / PLOG / +1.00000000E-001 +8.91000000E+002 +2.41000000E+000 +6.07800000E+003 / PLOG / +1.00000000E-001 +2.07000000E-001 +3.11000000E+000 +1.38300000E+003 / PLOG / +3.16000000E-001 +9.43000000E+002 +2.40000000E+000 +6.11200000E+003 / PLOG / +3.16000000E-001 +2.71000000E-001 +3.08000000E+000 +1.49600000E+003 / PLOG / +1.00000000E+000 +1.06000000E+003 +2.39000000E+000 +6.18000000E+003 / PLOG / +1.00000000E+000 +5.26000000E-001 +3.01000000E+000 +1.77700000E+003 / PLOG / +3.16000000E+000 +1.09000000E+003 +2.38000000E+000 +6.17900000E+003 / PLOG / +3.16000000E+000 +1.37000000E+000 +2.90000000E+000 +2.22500000E+003 / PLOG / +1.00000000E+001 +1.39000000E+003 +2.36000000E+000 +6.07400000E+003 / PLOG / +1.00000000E+001 +4.19000000E-001 +2.93000000E+000 +2.05200000E+003 / PLOG / +3.16000000E+001 +2.49000000E+006 +1.42000000E+000 +8.48000000E+003 / PLOG / +3.16000000E+001 +1.19000000E-004 +4.21000000E+000 +2.04300000E+003 / PLOG / +1.00000000E+002 +1.66000000E+010 +3.60000000E-001 +1.20100000E+004 / PLOG / +1.00000000E+002 +1.30000000E-003 +3.97000000E+000 +3.41400000E+003 / C2H3+O2<=>CH2O+HCO +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.77000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.04000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +2.70000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.10000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.17000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +5.34000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.03000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.59000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.05000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +5.76000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +2.84000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +3.54000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.14000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+010 +1.90000000E-001 +8.30600000E+002 / C2H3+O2=>CH2O+H+CO +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.47000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +1.18000000E+016 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +6.29000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +1.19000000E+016 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +5.06000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +1.26000000E+016 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +7.07000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +1.58000000E+016 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +3.72000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +2.44000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +1.34000000E+036 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +6.64000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +8.26000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +2.66000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+011 +1.90000000E-001 +8.30600000E+002 / C2H3+O2<=>CO+CH3O +5.79000000E+032 -6.45000000E+000 +1.68100000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +8.19000000E+018 -2.66000000E+000 +3.20100000E+003 / PLOG / +1.00000000E-002 +1.29000000E+009 +1.80000000E-001 -1.71700000E+003 / PLOG / +1.00000000E-001 +4.06000000E+014 -1.32000000E+000 +8.85800000E+002 / PLOG / +1.00000000E-001 +5.99000000E+011 -2.93000000E+000 -9.56400000E+003 / PLOG / +3.16000000E-001 +4.34000000E+014 -1.33000000E+000 +9.00600000E+002 / PLOG / +3.16000000E-001 +2.91000000E+011 -2.93000000E+000 -1.01200000E+004 / PLOG / +1.00000000E+000 +1.03000000E+011 -3.30000000E-001 -7.47800000E+002 / PLOG / +1.00000000E+000 +5.77000000E+021 -3.54000000E+000 +4.77200000E+003 / PLOG / +3.16000000E+000 +1.89000000E+012 -3.00000000E+000 -8.99500000E+003 / PLOG / +3.16000000E+000 +4.99000000E+015 -1.62000000E+000 +1.84900000E+003 / PLOG / +1.00000000E+001 +1.93000000E+024 -5.63000000E+000 +1.80000000E+000 / PLOG / +1.00000000E+001 +9.33000000E+016 -1.96000000E+000 +3.32400000E+003 / PLOG / +3.16000000E+001 +1.10000000E+018 -2.22000000E+000 +5.17800000E+003 / PLOG / +3.16000000E+001 +1.02000000E+072 -2.06900000E+001 +1.58600000E+004 / PLOG / +1.00000000E+002 +5.79000000E+032 -6.45000000E+000 +1.68100000E+004 / PLOG / +1.00000000E+002 +1.10000000E+009 +3.10000000E-001 +1.02400000E+003 / C2H3+O2<=>CO2+CH3 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+035 -7.76000000E+000 +1.26300000E+004 / PLOG / +1.00000000E-002 +6.27000000E+013 -1.16000000E+000 +4.06300000E+002 / PLOG / +1.00000000E-001 +1.73000000E+035 -7.72000000E+000 +1.25200000E+004 / PLOG / +1.00000000E-001 +6.24000000E+013 -1.16000000E+000 +4.01400000E+002 / PLOG / +3.16000000E-001 +4.47000000E+034 -7.55000000E+000 +1.21400000E+004 / PLOG / +3.16000000E-001 +6.12000000E+013 -1.16000000E+000 +3.97000000E+002 / PLOG / +1.00000000E+000 +7.25000000E+031 -6.70000000E+000 +1.04400000E+004 / PLOG / +1.00000000E+000 +5.32000000E+013 -1.14000000E+000 +4.46700000E+002 / PLOG / +3.16000000E+000 +3.63000000E+035 -7.75000000E+000 +1.28300000E+004 / PLOG / +3.16000000E+000 +1.45000000E+014 -1.26000000E+000 +9.87700000E+002 / PLOG / +1.00000000E+001 +2.09000000E+035 -7.53000000E+000 +1.40500000E+004 / PLOG / +1.00000000E+001 +5.02000000E+013 -1.11000000E+000 +1.40900000E+003 / PLOG / +3.16000000E+001 +3.84000000E+018 -2.44000000E+000 +5.40800000E+003 / PLOG / +3.16000000E+001 +1.40000000E+070 -2.01100000E+001 +1.54300000E+004 / PLOG / +1.00000000E+002 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 / PLOG / +1.00000000E+002 +9.21000000E+008 +2.50000000E-001 +8.55300000E+002 / C2H3OO<=>CHCHO+OH +9.54000000E+195 -5.22700000E+001 +1.63500000E+005 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.64000000E+049 -1.21300000E+001 +6.74200000E+004 / PLOG / +1.00000000E-002 +1.17000000E+056 -1.48100000E+001 +6.07000000E+004 / PLOG / +1.00000000E-001 +1.44000000E+036 -9.92000000E+000 +4.12200000E+004 / PLOG / +1.00000000E-001 +2.32000000E+040 -9.39000000E+000 +5.04200000E+004 / PLOG / +3.16000000E-001 +4.18000000E+040 -1.05300000E+001 +4.36700000E+004 / PLOG / +3.16000000E-001 +1.61000000E+043 -9.99000000E+000 +5.02900000E+004 / PLOG / +1.00000000E+000 +3.79000000E+046 -1.07200000E+001 +5.19000000E+004 / PLOG / +1.00000000E+000 +2.33000000E+124 -3.67700000E+001 +7.01000000E+004 / PLOG / +3.16000000E+000 +1.60000000E+049 -1.12400000E+001 +5.41500000E+004 / PLOG / +3.16000000E+000 +1.88000000E+103 -2.94900000E+001 +6.54100000E+004 / PLOG / +1.00000000E+001 +2.38000000E+051 -1.16400000E+001 +5.69800000E+004 / PLOG / +1.00000000E+001 +5.96000000E+086 -2.38100000E+001 +6.21700000E+004 / PLOG / +3.16000000E+001 +2.00000000E+054 -1.22200000E+001 +6.18400000E+004 / PLOG / +3.16000000E+001 +1.51000000E+057 -1.39400000E+001 +5.53900000E+004 / PLOG / +1.00000000E+002 +9.54000000E+195 -5.22700000E+001 +1.63500000E+005 / PLOG / +1.00000000E+002 +1.79000000E+034 -6.40000000E+000 +5.00000000E+004 / C2H3OO<=>CH2CHO+O +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.70000000E+180 -4.81900000E+001 +1.69300000E+005 / PLOG / +1.00000000E-002 +1.47000000E+030 -6.64000000E+000 +4.11100000E+004 / PLOG / +1.00000000E-001 +9.65000000E-012 +5.96000000E+000 +2.28900000E+004 / PLOG / +1.00000000E-001 +3.90000000E+038 -8.69000000E+000 +4.27700000E+004 / PLOG / +3.16000000E-001 +4.57000000E+047 -1.12100000E+001 +4.70500000E+004 / PLOG / +3.16000000E-001 +3.95000000E+022 -3.71000000E+000 +3.62700000E+004 / PLOG / +1.00000000E+000 +7.62000000E+081 -2.12800000E+001 +6.50800000E+004 / PLOG / +1.00000000E+000 +2.39000000E+033 -6.62000000E+000 +4.12800000E+004 / PLOG / +3.16000000E+000 +1.86000000E+068 -1.68300000E+001 +6.06800000E+004 / PLOG / +3.16000000E+000 +6.37000000E+031 -5.96000000E+000 +4.12600000E+004 / PLOG / +1.00000000E+001 +2.02000000E+055 -1.26900000E+001 +5.58400000E+004 / PLOG / +1.00000000E+001 +2.13000000E+029 -5.10000000E+000 +4.07100000E+004 / PLOG / +3.16000000E+001 +1.11000000E+053 -1.17900000E+001 +5.66900000E+004 / PLOG / +3.16000000E+001 +4.66000000E+027 -4.50000000E+000 +4.05300000E+004 / PLOG / +1.00000000E+002 +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 / PLOG / +1.00000000E+002 +5.99000000E+025 -3.85000000E+000 +4.01200000E+004 / C2H3OO<=>CHOCHO+H +1.30000000E+032 -5.92000000E+000 +4.06600000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.41000000E+080 -2.22000000E+001 +5.17500000E+004 / PLOG / +1.00000000E-002 +1.19000000E+028 -6.01000000E+000 +2.87400000E+004 / PLOG / +1.00000000E-001 +3.31000000E+065 -1.70100000E+001 +4.80900000E+004 / PLOG / +1.00000000E-001 +1.40000000E+025 -4.80000000E+000 +2.89400000E+004 / PLOG / +3.16000000E-001 +5.98000000E+051 -1.26200000E+001 +4.30000000E+004 / PLOG / +3.16000000E-001 +2.91000000E+020 -3.29000000E+000 +2.75500000E+004 / PLOG / +1.00000000E+000 +1.48000000E+044 -1.01200000E+001 +4.07900000E+004 / PLOG / +1.00000000E+000 +1.58000000E+019 -2.82000000E+000 +2.76200000E+004 / PLOG / +3.16000000E+000 +1.26000000E+059 -1.43300000E+001 +5.13900000E+004 / PLOG / +3.16000000E+000 +1.93000000E+022 -3.54000000E+000 +2.99800000E+004 / PLOG / +1.00000000E+001 +4.93000000E+026 -4.67000000E+000 +3.43200000E+004 / PLOG / +1.00000000E+001 +7.51000000E+029 -5.75000000E+000 +3.44900000E+004 / PLOG / +3.16000000E+001 +2.06000000E+033 -6.38000000E+000 +3.95200000E+004 / PLOG / +3.16000000E+001 +7.14000000E+061 -1.61600000E+001 +4.32800000E+004 / PLOG / +1.00000000E+002 +1.30000000E+032 -5.92000000E+000 +4.06600000E+004 / PLOG / +1.00000000E+002 +1.14000000E+019 -2.56000000E+000 +2.96700000E+004 / C2H3OO<=>CH2CO+OH +9.08000000E+035 -7.21000000E+000 +5.75500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E+047 -1.22800000E+001 +7.53300000E+004 / PLOG / +1.00000000E-002 +2.31000000E+002 -7.30000000E-001 +2.57100000E+004 / PLOG / +1.00000000E-001 +8.43000000E+009 -2.06000000E+000 +3.37200000E+004 / PLOG / +1.00000000E-001 +1.83000000E-023 +7.84000000E+000 +2.01900000E+004 / PLOG / +3.16000000E-001 +6.06000000E+004 +1.70000000E-001 +3.42200000E+004 / PLOG / +3.16000000E-001 +3.82000000E+063 -2.04400000E+001 +4.34200000E+004 / PLOG / +1.00000000E+000 +1.51000000E+019 -3.61000000E+000 +4.30600000E+004 / PLOG / +1.00000000E+000 +3.18000000E+027 -7.76000000E+000 +3.72300000E+004 / PLOG / +3.16000000E+000 +2.13000000E+033 -7.39000000E+000 +5.16100000E+004 / PLOG / +3.16000000E+000 +2.32000000E-005 +3.47000000E+000 +3.15600000E+004 / PLOG / +1.00000000E+001 +4.44000000E+036 -7.99000000E+000 +5.46800000E+004 / PLOG / +1.00000000E+001 +1.06000000E-001 +2.64000000E+000 +3.41600000E+004 / PLOG / +3.16000000E+001 +1.19000000E+037 -7.80000000E+000 +5.64600000E+004 / PLOG / +3.16000000E+001 +5.62000000E+002 +1.70000000E+000 +3.64500000E+004 / PLOG / +1.00000000E+002 +9.08000000E+035 -7.21000000E+000 +5.75500000E+004 / PLOG / +1.00000000E+002 +1.11000000E+007 +5.20000000E-001 +3.86700000E+004 / C2H3OO<=>CH2O+HCO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C2H3OO=>CH2O+H+CO +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.88000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +5.29000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +2.11000000E+067 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +4.85000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +4.26000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +3.37000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +2.02000000E+034 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +2.46000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +1.70000000E+172 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +5.49000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +2.40000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +5.09000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +4.32000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +2.49000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+003 +1.81000000E+000 +1.81000000E+004 / C2H3OO=CO+CH3O 1.60E+04 1.676 22805.65 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / 1.00E-02 5.20E+33 -7.920 31320 / PLOG / 1.00E-02 2.31E+129 -41.860 45850 / PLOG / 1.00E-01 1.26E+98 -27.090 64060 / PLOG / 1.00E-01 2.42E+28 -5.990 30540 / PLOG / 3.16E-01 1.80E+33 -7.270 33760 / PLOG / 3.16E-01 8.69E-50 16.630 -3900 / PLOG / 1.00E+00 3.83E+33 -7.200 35100 / PLOG / 1.00E+00 1.19E-39 13.610 -1317 / PLOG / 3.16E+00 1.28E+79 -19.610 74870 / PLOG / 3.16E+00 8.80E+86 -23.080 61010 / PLOG / 1.00E+01 4.07E+32 -6.620 37210 / PLOG / 1.00E+01 1.27E+03 1.440 18660 / PLOG / 3.16E+01 6.86E+44 -10.040 47030 / PLOG / 3.16E+01 1.97E+17 -2.230 28590 / !DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 -1.07E+04 1.330 15620 / !DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 1.16E-07 4.810 12010 / PLOG / 1.00E+02 8.18E-07 4.747 19711.98 / ! fit btw. 500 and 2000 K with MAE of 76%, 40% PLOG / 1.00E+02 1.60E+04 1.676 22805.65 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ C2H3+H<=>C2H2+H2 +4.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: !MONKS PS NESBITT FL PAYNE WA SCANLON M STIEF LJ SHALLCROSS DE JPC 99 !\Comment: WARNING C2H3+H<=>H2CC+H2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: USC ESTIMATE !\Comment: WARNING C2H3+OH<=>C2H3OH +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: PRODUCT CHANGED BASED ON G.X.LIU, ET AL. CHEM. J. CHIN. UNIV. 23(2002) 1147-1150 C2H3+CH3<=>C2H2+CH4 +2.05000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING C2H3+C2H3<=>C2H2+C2H4 +1.45000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING C2H3+HO2=>CH2CHO+OH +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W.TSANG, R.F.HAMPSON, J. PHYS. CHEM. REF. DATA, 15(1986) !\Comment: WARNING C2H3+O<=>CH2CHO +1.03000000E+013 +2.00000000E-001 -4.27000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING C2H3+O<=>C2H2+OH +1.03000000E+012 +2.00000000E-001 -4.27000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING C2H3+HCO<=>C2H4+CO +9.03300000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3OOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3OOH<=>CH2CHO+OH +2.22000000E+017 -4.20000000E-001 +4.46220000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E+000 +2.00000000E+035 -6.70000000E+000 +4.74500000E+004 / PLOG / +1.00000000E+001 +1.12000000E+028 -4.15000000E+000 +4.61900000E+004 / PLOG / +5.00000000E+001 +2.80000000E+026 -3.50000000E+000 +4.63400000E+004 / PLOG / +1.00000000E+002 +2.22000000E+017 -4.20000000E-001 +4.46220000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H3OOH+H<=>C2H3OO+H2 +4.30000000E+010 +0.00000000E+000 +1.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+H<=>CH2CHO+H2O +1.20000000E+010 +0.00000000E+000 +1.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+O<=>C2H3OO+OH +8.70000000E+012 +0.00000000E+000 +4.75000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+OH<=>C2H3OO+H2O +1.10000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+HO2<=>C2H3OO+H2O2 +4.10000000E+004 +2.50000000E+000 +1.02060000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ C2H3OO+H<=>CH2CHO+OH +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+O<=>CH2CHO+O2 +1.60000000E+013 +0.00000000E+000 -1.45000000E+002 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+OH<=>C2H3OH+O2 +2.00000000E+015 -6.00000000E-001 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+OH<=>CH2CHO+HO2 +4.00000000E+011 +6.00000000E-001 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+O2=C2H3OO+HO2 +9.00000000E+013 +0.00000000E+000 +4.04000000E+004 !\Author: SP !GK_RATE_ESTIAMTES BASED ON SWW ANALYSIS.. GK ! ! !\Ref: WARNING !\Comment: WARNING C2H3OO+CO<=>CH2CHO+CO2 +1.60000000E+005 +2.18000000E+000 +1.79400000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH3<=>CH2CHO+CH3O +5.10000000E+012 +0.00000000E+000 -1.41100000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH4<=>C2H3OOH+CH3 +4.70000000E+004 +2.50000000E+000 +2.10000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH3OH<=>C2H3OOH+CH2OH +4.00000000E+013 +0.00000000E+000 +1.94000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH2O<=>C2H3OOH+HCO +4.10000000E+004 +2.50000000E+000 +1.02060000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+C2H6<=>C2H3OOH+C2H5 +8.60000000E+000 +3.76000000E+000 +1.72000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3OOH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ CHCHO+H<=>CH2CO+H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING CHCHO+O2=>CO2+H+HCO +4.80E+03 2.882 -1621.672!\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: BR increased CHCHO+O2<=>CHOCHO+O +1.02E+06 2.42E+00 1606.686!\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CHCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHOCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CHOCHO<=>CH2O+CO +5.50000000E+056 -1.26000000E+001 +7.99640000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +4.20000000E+053 -1.25000000E+001 +7.08450000E+004 / PLOG / +4.93500000E-002 +5.10000000E+054 -1.26000000E+001 +7.30120000E+004 / PLOG / +9.86900000E-002 +1.00000000E+055 -1.26000000E+001 +7.38770000E+004 / PLOG / +4.93500000E-001 +4.50000000E+055 -1.26000000E+001 +7.58690000E+004 / PLOG / +9.86900000E-001 +8.00000000E+055 -1.26000000E+001 +7.67130000E+004 / PLOG / +4.93500000E+000 +1.10000000E+056 -1.22000000E+001 +7.76430000E+004 / PLOG / +9.86900000E+000 +5.50000000E+056 -1.26000000E+001 +7.99640000E+004 / CHOCHO<=>HCOH+CO +5.70000000E+059 -1.33000000E+001 +8.35390000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +8.40000000E+052 -1.26000000E+001 +7.23930000E+004 / PLOG / +4.93500000E-002 +8.30000000E+054 -1.29000000E+001 +7.51130000E+004 / PLOG / +9.86900000E-002 +4.40000000E+055 -1.30000000E+001 +7.62570000E+004 / PLOG / +4.93500000E-001 +1.30000000E+057 -1.32000000E+001 +7.88510000E+004 / PLOG / +9.86900000E-001 +2.60000000E+057 -1.32000000E+001 +7.97540000E+004 / PLOG / +4.93500000E+000 +1.00000000E+057 -1.29000000E+001 +8.11610000E+004 / PLOG / +9.86900000E+000 +5.70000000E+059 -1.33000000E+001 +8.35390000E+004 / CHOCHO=>CO+CO+H2 +3.40000000E+059 -1.33000000E+001 +8.42940000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +6.00000000E+051 -1.21000000E+001 +7.18540000E+004 / PLOG / +4.93500000E-002 +1.40000000E+054 -1.25000000E+001 +7.47510000E+004 / PLOG / +9.86900000E-002 +1.80000000E+055 -1.27000000E+001 +7.61370000E+004 / PLOG / +4.93500000E-001 +1.30000000E+057 -1.30000000E+001 +7.89720000E+004 / PLOG / +9.86900000E-001 +6.10000000E+057 -1.31000000E+001 +8.01470000E+004 / PLOG / +4.93500000E+000 +5.80000000E+057 -1.29000000E+001 +8.18710000E+004 / PLOG / +9.86900000E+000 +3.40000000E+059 -1.33000000E+001 +8.42940000E+004 / CHOCHO<=>HCO+HCO +3.00000000E+060 -1.33000000E+001 +8.89930000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +1.00000000E+042 -9.70000000E+000 +7.35340000E+004 / PLOG / +4.93500000E-002 +6.00000000E+048 -1.11000000E+001 +7.74620000E+004 / PLOG / +9.86900000E-002 +1.70000000E+051 -1.16000000E+001 +7.91110000E+004 / PLOG / +4.93500000E-001 +5.30000000E+055 -1.25000000E+001 +8.27740000E+004 / PLOG / +9.86900000E-001 +1.90000000E+057 -1.28000000E+001 +8.43210000E+004 / PLOG / +4.93500000E+000 +2.20000000E+059 -1.31000000E+001 +8.72580000E+004 / PLOG / +9.86900000E+000 +3.00000000E+060 -1.33000000E+001 +8.89930000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTIONLUMPED !___________________________________________________________________________________________________________ CHOCHO+OH=>HCO+CO+H2O +6.13299000E+004 +2.65000000E+000 -4.58640000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING CHOCHO+O=>HCO+CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: UB !\Ref: ANALOGY TO CH3CHO+O<=>CH3CO+OH !\Comment: WARNING CHOCHO+HO2=>HCO+CO+H2O2 1.700E+13 0.000 1.629E+04!\Author: sp\Ref: ANALOGY TO CH3CHO+HO2<=>CH3CO+H2O2 !\Comment: CHOCHO+HO2=>HOCHO+CO+OH +3.30000000E-004 +3.99500000E+000 +3.00000000E+002 !\Author: UB !\Ref: G. DA SILVA J. PHYS. CHEM. A, 115(2011) 191-197 !\Comment: WARNING CHOCHO+O2=>HCO+CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: UB !\Ref: ANALOGY TO CH3CHO+O2<=>CH3CO+HO2 !\Comment: WARNING CHOCHO+H<=>CH2O+HCO +5.40000000E+013 +0.00000000E+000 +4.30000000E+003 !\Author: UB !\Ref: M. COLBERG, G. FRIEDRICHS, J. PHYS. CHEM. A, 110(2006) 160-170 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CHOCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ C2H2+O2<=>HCO+HCO +6.10000000E+012 +0.00000000E+000 +5.32500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUP C2H2+O2<=>HCO+HCO +1.70000000E+007 +1.67000000E+000 +7.09600000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H+H2<=>H+C2H2 +4.10000000E+005 +2.39000000E+000 +8.64000000E+002 !\Author: UB !\Ref: L.B. HARDING ET AL. J. CHEM. PHYS. 76, 10(1982) 5172 !\Comment: WARNING C2H2+OH<=>C2H+H2O +2.63200000E+006 +2.14000000E+000 +1.70600000E+004 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H+H(+M)<=>C2H2(+M) +2.25000000E+013 +3.20000000E-001 +0.00000000E+000 !\Author: UB !\Ref: L.B.HARDING, Y.GEORGIEVSKII, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A. 109(2005) 4646-4656 !\Comment: WARNING LOW / +3.75000000E+033 -4.80000000E+000 +1.90000000E+003 / TROE / +6.46000000E-001 +1.32000000E+002 +1.31500000E+003 +5.56600000E+003 / AR / +0.7000 / HE / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H2(+M)<=>H2CC(+M) +8.00000000E+014 -5.20000000E-001 +5.07500000E+004 !\Author: WARNING !\Ref: 99 LAS / WA !\Comment: WARNING LOW / +2.45000000E+015 -6.40000000E-001 +4.97000000E+004 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H4 / +2.5000 / C2H2 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHCO !___________________________________________________________________________________________________________ C2H2+HCO<=>C2H3+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3O2 !___________________________________________________________________________________________________________ C2H2+CH3O2<=>CH2O+CH2CHO +4.45800000E-003 +4.30100000E+000 +9.04302000E+003 !\Author: UB !\Ref: K EST. BASED ON TOTAL K FOR C2H2+HO2, P'S BASED ON ADD-ISOM-BETA-S !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H2+OH<=>HCCOH+H +7.34700000E+006 +1.89000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +2.80000000E+005 +2.28000000E+000 +1.24200000E+004 / PLOG / +2.50000000E-002 +7.46700000E+005 +2.16000000E+000 +1.25500000E+004 / PLOG / +1.00000000E-001 +1.77600000E+006 +2.04000000E+000 +1.26700000E+004 / PLOG / +1.00000000E+000 +2.41500000E+006 +2.00000000E+000 +1.27100000E+004 / PLOG / +1.00000000E+001 +3.21000000E+006 +1.97000000E+000 +1.28100000E+004 / PLOG / +1.00000000E+002 +7.34700000E+006 +1.89000000E+000 +1.36000000E+004 / C2H2+OH<=>CH2CO+H +1.45700000E+004 +2.45000000E+000 +4.47700000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +1.57800000E+003 +2.56000000E+000 -8.44500000E+002 / PLOG / +2.50000000E-002 +1.51800000E+004 +2.28000000E+000 -2.92100000E+002 / PLOG / +1.00000000E-001 +3.01700000E+005 +1.92000000E+000 +5.98100000E+002 / PLOG / +1.00000000E+000 +7.52800000E+006 +1.55000000E+000 +2.10600000E+003 / PLOG / +1.00000000E+001 +5.10100000E+006 +1.65000000E+000 +3.40000000E+003 / PLOG / +1.00000000E+002 +1.45700000E+004 +2.45000000E+000 +4.47700000E+003 / C2H2+OH<=>CH3+CO +8.25000000E+005 +1.77000000E+000 +4.69700000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +4.75700000E+005 +1.68000000E+000 -3.29800000E+002 / PLOG / +2.50000000E-002 +4.37200000E+006 +1.40000000E+000 +2.26500000E+002 / PLOG / +1.00000000E-001 +7.64800000E+007 +1.05000000E+000 +1.11500000E+003 / PLOG / +1.00000000E+000 +1.27700000E+009 +7.30000000E-001 +2.57900000E+003 / PLOG / +1.00000000E+001 +4.31200000E+008 +9.20000000E-001 +3.73600000E+003 / PLOG / +1.00000000E+002 +8.25000000E+005 +1.77000000E+000 +4.69700000E+003 / C2H2+OH<=>C2H2OH +6.20000000E+020 -2.80000000E+000 +2.83100000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +2.90000000E+064 -1.85700000E+001 +1.00090000E+004 / PLOG / +1.00000000E-002 +2.60000000E+033 -7.36000000E+000 +6.39200000E+003 / PLOG / +2.50000000E-002 +4.70000000E+059 -1.68700000E+001 +9.08700000E+003 / PLOG / +2.50000000E-002 +4.40000000E+032 -7.02000000E+000 +5.93300000E+003 / PLOG / +1.00000000E-001 +1.20000000E+028 -5.56000000E+000 +3.72400000E+003 / PLOG / +1.00000000E-001 +6.40000000E+042 -9.96000000E+000 +1.17370000E+004 / PLOG / +1.00000000E+000 +1.90000000E+044 -1.13800000E+001 +6.29900000E+003 / PLOG / +1.00000000E+000 +3.50000000E+031 -6.20000000E+000 +6.63500000E+003 / PLOG / +1.00000000E+001 +1.50000000E+024 -4.06000000E+000 +3.26100000E+003 / PLOG / +1.00000000E+001 +4.50000000E+031 -5.92000000E+000 +8.76100000E+003 / PLOG / +1.00000000E+002 +6.20000000E+020 -2.80000000E+000 +2.83100000E+003 / PLOG / +1.00000000E+002 +1.60000000E+029 -4.91000000E+000 +9.73400000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H2+O<=>CH2+CO +7.39500000E+008 +1.28000000E+000 +2.47200000E+003 !\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING C2H2+O<=>HCCO+H +2.95800000E+009 +1.28000000E+000 +2.47200000E+003 !\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING C2H2+O<=>CHCHO +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 !\Author: UB !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: ANALOGY TO THE DECOMPOSITION OF ALLYL RADICAL !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H2+HO2<=>CHCHO+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / !PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / !PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / !PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / !PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / !PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / !PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / !PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / !PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / !PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / !PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / !PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / !PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / !PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / !PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / !PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / ! PLOG / 1.00E-02 4.22E+09 9.10E-01 1.85E+04 / PLOG / 1.00E-02 1.85E+07 1.54E+00 1.47E+04 / PLOG / 1.00E-01 4.56E+09 9.00E-01 1.86E+04 / PLOG / 1.00E-01 1.91E+07 1.54E+00 1.47E+04 / PLOG / 3.16E-01 5.23E+09 8.80E-01 1.86E+04 / PLOG / 3.16E-01 2.02E+07 1.54E+00 1.47E+04 / PLOG / 1.00E+00 1.20E+10 7.70E-01 1.90E+04 / PLOG / 1.00E+00 1.92E+07 1.56E+00 1.48E+04 / PLOG / 3.16E+00 2.68E+09 9.90E-01 1.88E+04 / PLOG / 3.16E+00 1.13E+08 1.32E+00 1.51E+04 / PLOG / 1.00E+01 4.15E+10 6.10E-01 2.07E+04 / PLOG / 1.00E+01 1.24E+08 1.36E+00 1.54E+04 / PLOG / 3.16E+01 2.85E+08 1.23E+00 1.60E+04 / PLOG / 3.16E+01 1.28E+07 1.59E+00 1.59E+04 / PLOG / 1.00E+02 1.12E+11 4.80E-01 1.77E+04 / PLOG / 1.00E+02 5.55E+06 1.73E+00 1.60E+04 / C2H2+HO2<=>CH2CHO+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C2H2+HO2<=>CHOCHO+H +5.91000000E+021 -3.32000000E+000 +2.50300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +8.51000000E+007 +4.80000000E-001 +1.17200000E+004 / PLOG / +1.00000000E-002 +2.43000000E-006 +4.43000000E+000 +5.57800000E+003 / PLOG / +1.00000000E-001 +7.43000000E+007 +5.00000000E-001 +1.16900000E+004 / PLOG / +1.00000000E-001 +2.00000000E-006 +4.45000000E+000 +5.56400000E+003 / PLOG / +3.16000000E-001 +7.91000000E+007 +4.90000000E-001 +1.17000000E+004 / PLOG / +3.16000000E-001 +1.81000000E-006 +4.46000000E+000 +5.65400000E+003 / PLOG / +1.00000000E+000 +2.18000000E+009 +6.00000000E-002 +1.24700000E+004 / PLOG / +1.00000000E+000 +2.24000000E-005 +4.17000000E+000 +6.41600000E+003 / PLOG / +3.16000000E+000 +7.00000000E+049 -1.01800000E+001 +7.71100000E+004 / PLOG / +3.16000000E+000 +7.65000000E+005 +1.18000000E+000 +1.13400000E+004 / PLOG / +1.00000000E+001 +4.06000000E+016 -2.03000000E+000 +1.76300000E+004 / PLOG / +1.00000000E+001 +2.01000000E-002 +3.38000000E+000 +8.69600000E+003 / PLOG / +3.16000000E+001 +9.38000000E+016 -2.03000000E+000 +1.95900000E+004 / PLOG / +3.16000000E+001 +6.06000000E-003 +3.53000000E+000 +9.21700000E+003 / PLOG / +1.00000000E+002 +5.91000000E+021 -3.32000000E+000 +2.50300000E+004 / PLOG / +1.00000000E+002 +6.76000000E-002 +3.27000000E+000 +1.07600000E+004 / C2H2+HO2<=>CH2CO+OH +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +6.25000000E-007 +4.75000000E+000 +1.55300000E+004 / PLOG / +1.00000000E-002 +1.31000000E-014 +6.58000000E+000 +1.02700000E+004 / PLOG / +1.00000000E-001 +6.70000000E-007 +4.74000000E+000 +1.55500000E+004 / PLOG / +1.00000000E-001 +1.29000000E-014 +6.59000000E+000 +1.03300000E+004 / PLOG / +3.16000000E-001 +4.18000000E-007 +4.81000000E+000 +1.54100000E+004 / PLOG / +3.16000000E-001 +3.99000000E-014 +6.36000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +5.28000000E-007 +4.78000000E+000 +1.54600000E+004 / PLOG / +1.00000000E+000 +3.28000000E-015 +6.70000000E+000 +1.00900000E+004 / PLOG / +3.16000000E+000 +1.04000000E-006 +4.69000000E+000 +1.56400000E+004 / PLOG / +3.16000000E+000 +8.71000000E-021 +8.30000000E+000 +8.10700000E+003 / PLOG / +1.00000000E+001 +4.68000000E-005 +4.22000000E+000 +1.67800000E+004 / PLOG / +1.00000000E+001 +8.36000000E-022 +8.76000000E+000 +8.80400000E+003 / PLOG / +3.16000000E+001 +8.99000000E-001 +2.97000000E+000 +1.97300000E+004 / PLOG / +3.16000000E+001 +6.87000000E-014 +6.67000000E+000 +1.31300000E+004 / PLOG / +1.00000000E+002 +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 / PLOG / +1.00000000E+002 +6.63000000E-012 +6.15000000E+000 +1.47300000E+004 / C2H2+HO2<=>CH2O+HCO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C2H2+HO2=>CH2O+H+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / C2H2+HO2<=>CO+CH3O +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.54000000E+011 +0.00000000E+000 +4.95100000E+004 / PLOG / +1.00000000E-002 +2.89000000E+004 +1.23000000E+000 +9.90300000E+003 / PLOG / +1.00000000E-001 +2.78000000E+008 +1.00000000E-002 +1.19200000E+004 / PLOG / +1.00000000E-001 +9.67000000E-007 +4.15000000E+000 +5.17300000E+003 / PLOG / +3.16000000E-001 +8.06000000E+007 +1.80000000E-001 +1.16500000E+004 / PLOG / +3.16000000E-001 +1.84000000E-008 +4.62000000E+000 +4.51700000E+003 / PLOG / +1.00000000E+000 +8.94000000E+069 -1.58500000E+001 +1.02500000E+005 / PLOG / +1.00000000E+000 +5.38000000E+005 +8.60000000E-001 +1.07000000E+004 / PLOG / +3.16000000E+000 +5.66000000E+012 -1.25000000E+000 +1.45700000E+004 / PLOG / +3.16000000E+000 +5.37000000E-004 +3.42000000E+000 +7.21800000E+003 / PLOG / +1.00000000E+001 +3.30000000E+023 -4.45000000E+000 +2.12100000E+004 / PLOG / +3.16000000E+001 +2.43000000E+022 -3.96000000E+000 +2.26500000E+004 / PLOG / +3.16000000E+001 +8.11000000E+000 +2.30000000E+000 +1.05600000E+004 / PLOG / +1.00000000E+002 +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 / PLOG / +1.00000000E+002 +6.86000000E-004 +3.42000000E+000 +9.32900000E+003 / C2H2+HO2<=>CO2+CH3 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E-007 +4.31000000E+000 +4.61400000E+003 / PLOG / +1.00000000E-002 +2.01000000E+008 +0.00000000E+000 +1.17900000E+004 / PLOG / +1.00000000E-001 +1.10000000E-007 +4.32000000E+000 +4.62200000E+003 / PLOG / +1.00000000E-001 +2.01000000E+008 +0.00000000E+000 +1.17800000E+004 / PLOG / +3.16000000E-001 +1.75000000E+142 -3.50400000E+001 +1.88700000E+005 / PLOG / +3.16000000E-001 +1.55000000E+005 +9.50000000E-001 +1.02000000E+004 / PLOG / +1.00000000E+000 +3.96000000E+084 -1.98000000E+001 +1.19800000E+005 / PLOG / +1.00000000E+000 +1.38000000E+006 +6.80000000E-001 +1.08100000E+004 / PLOG / +3.16000000E+000 +5.02000000E+013 -1.60000000E+000 +1.49800000E+004 / PLOG / +3.16000000E+000 +9.29000000E-003 +3.00000000E+000 +7.65900000E+003 / PLOG / +1.00000000E+001 +8.56000000E+028 -6.15000000E+000 +2.40300000E+004 / PLOG / +1.00000000E+001 +1.86000000E+004 +1.26000000E+000 +1.12300000E+004 / PLOG / +3.16000000E+001 +1.28000000E+027 -5.42000000E+000 +2.53800000E+004 / PLOG / +3.16000000E+001 +2.89000000E+002 +1.79000000E+000 +1.12400000E+004 / PLOG / +1.00000000E+002 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 / PLOG / +1.00000000E+002 +3.90000000E-007 +4.21000000E+000 +7.31400000E+003 / C2H2+HO2<=>C2H3OO +2.53000000E+035 -7.26000000E+000 +2.63900000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +4.99000000E+006 -1.02000000E+000 +9.15200000E+003 / PLOG / +1.00000000E-002 +1.88000000E+026 -8.34000000E+000 +9.24900000E+003 / PLOG / +1.00000000E-001 +6.02000000E+017 -3.82000000E+000 +1.07900000E+004 / PLOG / +1.00000000E-001 +5.26000000E+129 -4.17400000E+001 +3.59300000E+004 / PLOG / +3.16000000E-001 +2.47000000E+048 -1.28200000E+001 +2.52200000E+004 / PLOG / +3.16000000E-001 +1.96000000E+018 -3.67000000E+000 +1.04800000E+004 / PLOG / +1.00000000E+000 +4.06000000E+050 -1.30700000E+001 +2.72200000E+004 / PLOG / +1.00000000E+000 +4.93000000E+021 -4.37000000E+000 +1.22200000E+004 / PLOG / +3.16000000E+000 +9.08000000E+046 -1.15700000E+001 +2.68800000E+004 / PLOG / +3.16000000E+000 +1.92000000E+022 -4.28000000E+000 +1.30800000E+004 / PLOG / +1.00000000E+001 +4.60000000E+043 -1.02400000E+001 +2.69300000E+004 / PLOG / +1.00000000E+001 +2.11000000E+021 -3.78000000E+000 +1.33800000E+004 / PLOG / +3.16000000E+001 +5.61000000E+038 -8.49000000E+000 +2.62100000E+004 / PLOG / +3.16000000E+001 +1.39000000E+020 -3.30000000E+000 +1.34100000E+004 / PLOG / +1.00000000E+002 +2.53000000E+035 -7.26000000E+000 +2.63900000E+004 / PLOG / +1.00000000E+002 +1.42000000E+019 -2.91000000E+000 +1.34200000E+004 / !=========================================================================================================== !\SUBSPECIES: H2CC !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ H2CC+OH<=>CH2CO+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: USC II !\Comment: WARNING H2CC+O2<=>HCO+HCO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: FROM USCII/A.LASKIN, H.WANG CHEM. PHYS. LETT. 30(1999) 43-49 !\Comment: WARNING H2CC+H<=>C2H2+H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: USC II !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: H2CC !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION !___________________________________________________________________________________________________________ C2H+O2<=>CO2+CHV +2.17000000E+010 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261(1996) 450, C2H+O2 !\Comment: WARNING C2H+O2=>CO+CO+H +4.70000000E+013 -1.60000000E-001 +0.00000000E+000 !\Author: UB !\Ref: H. THIESEMANN, C.A. TAATJES, CHEM. PHYS. LETT. 270, 5-6(1997) 580-586 !\Comment: WARNING C2H+O<=>CO+CHV +6.20000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: OHV KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING C2H+O<=>CO+CH +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING C2+H2<=>C2H+H +4.00000000E+005 +2.40000000E+000 +1.00000000E+003 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2H+CH4<=>CH3+C2H2 +7.20000000E+012 +0.00000000E+000 +9.76000000E+002 !\Author: UB !\Ref: B.J. OPANSKY ET AL. J. PHYS. CHEM., 100(1996) 4888-4892 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C2+M<=>C+C+M +1.50000000E+016 +0.00000000E+000 +1.42300000E+005 !\Author: UB !\Ref: T. KRUSE, P. ROTH, J. PHYS. CHEM. A, 101(1997) 2138-2146 !\Comment: WARNING C2+O<=>C+CO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2+OH<=>C2O+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2+O2<=>CO+CO +9.00000000E+012 +0.00000000E+000 +9.80000000E+002 !\Author: UB !\Ref: S.L. BAUGHUM, R.C. OLDENBORG, AMERICAN CHEM. SOC. SYMP. SER., 249, ED. T.M. SLOANE, WASHINGTON DC, 1984, 257-266 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C2O+M=>C+CO+M +2.00000000E+015 +0.00000000E+000 +4.42000000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING C2O+H<=>CH+CO +1.30000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING C2O+O<=>CO+CO +5.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING C2O+OH=>CO+CO+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2O+O2=>CO+CO+O +1.00000000E+013 +0.00000000E+000 +2.60000000E+003 !\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89 C2O+O2<=>CO+CO2 +1.00000000E+013 +0.00000000E+000 +2.60000000E+003 !\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89 C2O+C<=>CO+C2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HCCOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ H+HCCOH<=>H2+HCCO +3.00000000E+007 +2.00000000E+000 +1.00000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ OH+HCCOH<=>H2O+HCCO +1.00000000E+007 +2.00000000E+000 +1.00000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCCOH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H2OH<=>HCCOH+H +5.50000000E+029 -5.05700000E+000 +5.23770000E+004 !\Author: UB !\Ref: W.-C. ING ET AL. FUEL PROC. TECH. 83, 1-3(2003) 111-145 !\Comment: WARNING PLOG / +4.00000000E-002 +4.40000000E+029 -6.15300000E+000 +5.13830000E+004 / PLOG / +1.00000000E+000 +1.10000000E+031 -6.15300000E+000 +5.13830000E+004 / PLOG / +1.00000000E+001 +1.50000000E+032 -6.16800000E+000 +5.22390000E+004 / PLOG / +1.00000000E+002 +5.50000000E+029 -5.05700000E+000 +5.23770000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C2H2OH+H<=>CH2CHO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2H2OH+H<=>HCCOH+H2 +2.40881250E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: ESTIMATED BASED ON C2H3+H !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H2OH+OH<=>HCCOH+H2O +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H2OH+O<=>CHOCHO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ C2H2OH+O2=CHOCHO+OH 1.8E12 0.000 -187 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H2OH+O2=HOCHO+HCO 1.278E+22 -2.871 8251.3 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUPLICATE C2H2OH+O2=HOCHO+HCO 5.895E+15 -1.195 1190.5 DUPLICATE C2H2OH+O2=HOCHO+H+CO 1.435E+22 -2.528 20345.4 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ C2H2OH+CH2O<=>C2H3OH+HCO +5.40000000E+003 +2.81000000E+000 +5.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H2OH+HCO<=>C2H3OH+CO +9.03300000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: BASE ON VINYL+RADICAL C2H2OH+CH3<=>HCCOH+CH4 +2.05000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: BASE ON VINYL+RADICAL !=========================================================================================================== !\ENDSUBSPECIES: C2H2OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CHO(+M)<=>CH3+HCO(+M) +2.7200000E+022 -1.7400000E+000 +8.6355000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. LOW / +1.1440000E+059 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT TROE / +1.8300000E-001 +4.6200000E+002 +1.6773000E+005 +1.5800000E+006/ !TROE PARAMETERS CH3CHO<=>CH4+CO +1.6390000E+045 -9.1000000E+000 +9.2793000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. PLOG / +5.0000000E-002 +5.1240000E+045 -9.8500000E+000 +8.9018000E+004 / PLOG / +1.0000000E-001 +1.4380000E+045 -9.6500000E+000 +8.7925000E+004 / PLOG / +1.0000000E+000 +1.8670000E+045 -9.4300000E+000 +8.9415000E+004 / PLOG / +1.0000000E+001 +1.6390000E+045 -9.1000000E+000 +9.2793000E+004 / CH3CHO<=>CH2CO+H2 +2.2190000E+045 -9.5500000E+000 +9.4879000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. PLOG / +5.0000000E-002 +3.9790000E+044 -1.0070000E+001 +8.7428000E+004 / PLOG / +1.0000000E-001 +7.3800000E+044 -1.0050000E+001 +8.8422000E+004 / PLOG / +1.0000000E+000 +8.5440000E+044 -9.7700000E+000 +9.0905000E+004 / PLOG / +1.0000000E+001 +2.2190000E+045 -9.5500000E+000 +9.4879000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3CHO+O2 = CH3CO+HO2 1.20E+05 2.5 37560! BAULCH ET AL., J. PHYS. CHEM. REF DATA, 2005 !CH3CHO+O2 = CH3CO+HO2 1.20E+05 2.50E+00 3.66E+04 CH3CHO+O<=>CH3CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING CH3CHO+H=CH3CO+H2 6.900E+05 2.400 1905 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 CH3CHO+H=CH2CHO+H2 1.050E+05 2.500 8041 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 CH3CHO+OH=CH3CO+H2O 2.80E+12 0 -709!\Author: SP !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING CH3CHO+OH<=>CH2CHO+H2O +8.50E+13 0 5313!\Author: SP !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING !CH3CHO+HO2<=>CH3CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING CH3CHO+HO2=CH3CO+H2O2 1.7E13 0.000 16293! M Altarawneh J Comput Chem 32: 1725-1733, 2011 CH3CHO+HO2=CH2CHO+H2O2 1.1E13 0.000 23248! M Altarawneh J Comput Chem 32: 1725-1733, 2011 CH3CHO+CH3<=>CH3CO+CH4 7.08E-04 4.58E+00 9.66E+02! FITTED TO BALDWIN 1970 CH3CHO+CH3<=>CH2CHO+CH4 +1.4370000E+000 +3.7000000E+000 +8.8570000E+003 !\Mendes et al, J. Phys. Chem. A 118 (2014) 12089-12104. CH3CHO+C2H3<=>CH3CO+C2H4 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH3CHO+CH3O2<=>CH3CO+CH3O2H +4.83E-01 3.94E+00 9.50E+03 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH3CO+CH3O2H +4.9900000E-006 +4.9756000E+000 +5.2682000E+003 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH2CHO+CH3O2H +8.2300000E-003 +4.2759000E+000 +1.6817000E+004 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH2CHO+CH3O2H +7.0800000E-009 +5.6571000E+000 +1.1699000E+004 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP !CH3CHO+CH3CO3<=>CH3CO+CH3CO3H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING CH3CHO+CH3CO3 = CH2CHO+CH3CO3H 2.54E-03 4.3574 13426 !2.54E-03 DUP CH3CHO+CH3CO3 = CH2CHO+CH3CO3H 3.60E-11 6.2 7350.8 !3.60E-11 DUP CH3CHO+CH3CO3 = CH3CO+CH3CO3H 1.9158 3.6426 5641.9 !1.9158 DUP CH3CHO+CH3CO3 = CH3CO+CH3CO3H 9.81E-04 4.3201 2636.1 !9.81E-04 DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3CHO+OH<=>CH3+HOCHO +3.00000000E+015 -1.07600000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TAYLOR ET AL. 1996 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH3CO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3CO(+M)<=>CH3+CO(+M) +1.07000000E+012 +6.30000000E-001 +1.69000000E+004 !\Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: WARNING LOW / +5.65000000E+018 -9.70000000E-001 +1.46000000E+004 / TROE / +6.29000000E-001 +8.73000000E+009 +5.52000000E+000 +7.60000000E+007 / CH2CO+H=CH3CO 2.3E08 1.610 2627 ! (HPL) ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ CH3CO+H<=>CH2CO+H2 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CO+O<=>CH2CO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CO+CH3<=>CH2CO+CH4 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CO+O2=CH3CO3 3.15E+59 -1.53E+01 1.46E+04 PLOG/ 0.1 1.08E+95 -27.336 25141.00/ PLOG/ 0.1 1.21E+45 -11.733 5358.30/ PLOG/ 1.0 9.27E+68 -1.87E+01 1.67E+04/ PLOG/ 1.0 6.18E+43 -1.10E+01 5.69E+03/ PLOG/ 10. 3.15E+59 -1.53E+01 1.46E+04/ PLOG/ 10. 2.46E+45 -1.14E+01 6.41E+03/ CH2CO2=CH2(S)+CO2 1.24E+011 -0.850 16563 !2007 Hou J. Chem. Phys !H2COCO# = CH2O+CO 1.21E+12 0.000 36000 CH3CHO+CH3O = CH3CO+CH3OH 1.69E+05 2.0438 2353.2 ! 1.69E+05 DUP CH3CHO+CH3O = CH3CO+CH3OH 9.62E+03 2.5005 158.95 ! 9.62E+03 DUP CH3CHO+CH3O = CH2CHO+CH3OH 26.502 3.4519 5873.3 ! 26.502 DUP CH3CHO+CH3O = CH2CHO+CH3OH 5.64E-06 4.93 627.69 ! 5.64E-06 DUP !2015 Shen PCI C2H2 LFS CH2CHO+HO2=>CO+CH2O+H2O 1.00E+13 0.0 0.0 CH2CHO+HO2=>HCO+CH2O+OH 1.00E+13 0.0 0.0 !=========================================================================================================== !\ENDSUBSPECIES: CH3CO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3OH(+M)<=>CH3CHO(+M) +9.66000000E+023 -3.29000000E+000 +5.99875300E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +2.87000000E+043 -8.12000000E+000 +5.21984900E+004 / TROE / +5.00000000E-001 +8.63000000E+002 +3.20000000E+002 +1.00000000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H3OH+O2<=>CH2CHO+HO2 +5.31000000E+011 +2.10000000E-001 +3.98300000E+004 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+O<=>CH2CHO+OH +1.87500000E+006 +1.90000000E+000 -8.60000000E+002 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+H<=>CH2CHO+H2 +1.48000000E+003 +3.07700000E+000 +7.22000000E+003 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING C2H3OH+OH<=>CH2CHO+H2O +3.33000000E+009 +1.10000000E+000 +5.40500000E+002 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+CH3<=>CH2CHO+CH4 +2.03000000E-008 +5.90000000E+000 +1.05200000E+003 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+CH3O2<=>CH2CHO+CH3O2H +3.40000000E+003 +2.50000000E+000 +8.92200000E+003 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+H<=>C2H2OH+H2 +2.47000000E+007 +2.03000000E+000 +1.52000000E+004 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C2H3OH+H<=>PC2H4OH +3.01000000E+008 +1.57700000E+000 +3.67000000E+003 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H3OH+HO2<=>CH3CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483(2009) 25-29 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CHO<=>H+CH2CO +1.18000000E+036 -6.48000000E+000 +5.51710000E+004 !\Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING PLOG / +1.00000000E-002 +2.39000000E+025 -4.80000000E+000 +4.34240000E+004 / PLOG / +2.50000000E-002 +2.48000000E+027 -5.23000000E+000 +4.43040000E+004 / PLOG / +1.00000000E-001 +2.37000000E+030 -5.86000000E+000 +4.61140000E+004 / PLOG / +1.00000000E+000 +1.32000000E+034 -6.57000000E+000 +4.94540000E+004 / PLOG / +1.00000000E+001 +3.46000000E+036 -6.92000000E+000 +5.29790000E+004 / PLOG / +1.00000000E+002 +1.18000000E+036 -6.48000000E+000 +5.51710000E+004 / CH2CHO<=>CH3+CO +2.23000000E+033 -5.97000000E+000 +5.04480000E+004 !\Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING PLOG / +1.00000000E-002 +1.16000000E+030 -6.07000000E+000 +4.13320000E+004 / PLOG / +2.50000000E-002 +1.54000000E+031 -6.27000000E+000 +4.24780000E+004 / PLOG / +1.00000000E-001 +6.37000000E+032 -6.57000000E+000 +4.42820000E+004 / PLOG / +1.00000000E+000 +6.51000000E+034 -6.87000000E+000 +4.71910000E+004 / PLOG / +1.00000000E+001 +2.15000000E+035 -6.67000000E+000 +4.95480000E+004 / PLOG / +1.00000000E+002 +2.23000000E+033 -5.97000000E+000 +5.04480000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+H<=>CH3+HCO +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.48650000E+017 -9.03000000E-001 +3.02350000E+003 / PLOG / +1.00000000E-002 +1.93310000E+017 -9.35000000E-001 +3.11980000E+003 / PLOG / +1.00000000E-001 +2.53580000E+018 -1.24300000E+000 +4.06180000E+003 / PLOG / +1.00000000E+000 +1.92820000E+022 -2.30000000E+000 +7.69270000E+003 / PLOG / +1.00000000E+001 +2.78760000E+025 -3.10000000E+000 +1.24544000E+004 / PLOG / +1.00000000E+002 +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 / CH2CHO+H<=>H+CH3CO +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +3.60192000E+013 +5.13900000E-002 +4.30182000E+003 / PLOG / +1.00000000E-002 +4.63879000E+013 +2.10100000E-002 +4.39221300E+003 / PLOG / +1.00000000E-001 +3.37344000E+014 -2.16860000E-001 +5.11319290E+003 / PLOG / +1.00000000E+000 +9.20824000E+017 -1.15762000E+000 +8.19254000E+003 / PLOG / +1.00000000E+001 +1.58439000E+022 -2.27331000E+000 +1.32607140E+004 / PLOG / +1.00000000E+002 +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 / !C2H5+HCO<=>CH3+CH2CHO +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING !PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / !PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / !PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / !PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / !PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / !PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+OH<=>CH2CO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING CH2CHO+OH<=>CH2OH+HCO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+O<=>CH2O+HCO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+O2<=>O2CH2CHO +3.05000000E+050 -1.22000000E+001 +1.56300000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.58000000E+077 -2.19000000E+001 +1.93500000E+004 / PLOG / +1.00000000E-001 +3.88000000E+069 -1.88400000E+001 +1.92400000E+004 / PLOG / +1.00000000E+000 +7.80000000E+059 -1.54000000E+001 +1.76500000E+004 / PLOG / +1.00000000E+001 +3.05000000E+050 -1.22000000E+001 +1.56300000E+004 / CH2CHO+O2<=>CH2CO+HO2 +7.05000000E+007 +1.63000000E+000 +2.52900000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+005 +2.37000000E+000 +2.37300000E+004 / PLOG / +1.00000000E-001 +1.88000000E+005 +2.37000000E+000 +2.73700000E+004 / PLOG / +1.00000000E+000 +2.51000000E+005 +2.33000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+001 +7.05000000E+007 +1.63000000E+000 +2.52900000E+004 / CH2CHO+O2=>CH2O+CO+OH +8.95300000E+013 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.68000000E+017 -1.84000000E+000 +6.53000000E+003 / PLOG / +1.00000000E-001 +1.52000000E+020 -2.58000000E+000 +8.98000000E+003 / PLOG / +1.00000000E+000 +1.65000000E+019 -2.22000000E+000 +1.03400000E+004 / PLOG / +1.00000000E+001 +8.95300000E+013 -6.00000000E-001 +1.01200000E+004 / CH2CHO+O2<=>HO2CH2CO +4.80000000E+038 -1.21400000E+001 +1.49600000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +3.64000000E+065 -2.18700000E+001 +1.90200000E+004 / PLOG / +1.00000000E-001 +3.64000000E+058 -1.90000000E+001 +1.90900000E+004 / PLOG / +1.00000000E+000 +6.65000000E+048 -1.55500000E+001 +1.74600000E+004 / PLOG / +1.00000000E+001 +4.80000000E+038 -1.21400000E+001 +1.49600000E+004 / O2CH2CHO<=>HO2CH2CO +1.43000000E+016 -1.67000000E+000 +2.12100000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +8.27000000E+030 -6.65000000E+000 +2.45000000E+004 / PLOG / +1.00000000E-001 +1.73000000E+026 -4.99000000E+000 +2.37600000E+004 / PLOG / +1.00000000E+000 +9.03000000E+019 -2.92000000E+000 +2.21700000E+004 / PLOG / +1.00000000E+001 +1.43000000E+016 -1.67000000E+000 +2.12100000E+004 / O2CH2CHO<=>CH2CO+HO2 +1.12000000E+061 -1.60400000E+001 +6.00100000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.05000000E+040 -1.33100000E+001 +5.21500000E+004 / PLOG / +1.00000000E-001 +5.72000000E+045 -1.40000000E+001 +5.22000000E+004 / PLOG / +1.00000000E+000 +4.16000000E+055 -1.57600000E+001 +5.50800000E+004 / PLOG / +1.00000000E+001 +1.12000000E+061 -1.60400000E+001 +6.00100000E+004 / HO2CH2CO=>CO+CH2O+OH +4.16000000E+020 -3.02000000E+000 +8.24000000E+003 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.36000000E+017 -2.95000000E+000 +8.10000000E+003 / PLOG / +1.00000000E-001 +2.38000000E+018 -2.95000000E+000 +8.10000000E+003 / PLOG / +1.00000000E+000 +2.51000000E+019 -2.95000000E+000 +8.11000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+020 -3.02000000E+000 +8.24000000E+003 / HO2CH2CO<=>CH2CO+HO2 +2.09000000E+009 -3.55000000E+000 +2.12200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.12000000E+007 -3.76000000E+000 +2.16800000E+004 / PLOG / +1.00000000E-001 +1.10000000E+008 -3.76000000E+000 +2.16800000E+004 / PLOG / +1.00000000E+000 +9.20000000E+008 -3.73000000E+000 +2.16300000E+004 / PLOG / +1.00000000E+001 +2.09000000E+009 -3.55000000E+000 +2.12200000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: CH2CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3CO3H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CO3H(+M)<=>CH3CO2+OH(+M) 1.82237E+20 -1.153 44250.49 !\ Author: A*4.5_to match 1 bar data analogy to ch3co2h/jasper LOW / 1.71128E+43 -7.502 46756.097 / TROE / 0.8375 36562 498.8 9990 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3CO3+CH2O<=>CH3CO3H+HCO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING CH3CO3+C2H6<=>CH3CO3H+C2H5 +1.01000000E+002 +3.37000000E+000 +9.64000000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING CH3CO3+HO2<=>CH3CO3H+O2 +1.75000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3CO3+H2O2<=>CH3CO3H+HO2 +2.41000000E+012 +0.00000000E+000 +9.93600000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3CO3+CH4<=>CH3CO3H+CH3 +7.26000000E+001 +3.60000000E+000 +1.42000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3CO2+M<=>CH3+CO2+M +4.40000000E+015 +0.00000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: ANALOGY TO CH3CO<=>CH3+CO !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3CO3H !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH2CO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2+CO(+M)<=>CH2CO(+M) +8.10000000E+011 +5.00000000E-001 +4.51000000E+003 !\Author: UB !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: HPL CORRECTED TO USCII VALUE LOW / +2.69000000E+033 -5.11000000E+000 +7.09500000E+003 / TROE / +5.90700000E-001 +2.75000000E+002 +1.22600000E+003 +5.18500000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2CO+H<=>HCCO+H2 +1.40100000E+015 -1.71000000E-001 +8.78320000E+003 !\Author: WARNING !\Ref: WKM(SEE COMMENTS AT BEGINNING OF FILE 15 / 09 / 2011 !\Comment: WARNING CH2CO + OH => HCCO + H2O 3.93E+04 2.45 4524.0 DUPLICATE CH2CO + OH => HCCO + H2O 2.60E+02 2.70 1279.0 DUPLICATE CH2CO + OH = CH2OH + CO 3.50E+07 1.41 -1249.0 DUPLICATE CH2CO + OH = CH2OH + CO 4.09E+06 1.76 2088.0 DUPLICATE CH2CO + OH => CH3 + CO2 4.57E-02 3.80 1933.0 PLOG /1.000E-04 1.17E+12 -0.11 36.7/ PLOG /1.000E-04 3.61E-15 -15.54 -90580.0/ ! fit btw . 300 and 3000 K with MAE of 2.4% , 6.3% PLOG /1.000E-03 1.17E+12 -0.11 36.4/ PLOG /1.000E-03 2.81E-07 -0.80 -26580.0/ ! fit btw . 300 and 3000 K with MAE of 2.4% , 6.3% PLOG /1.000E-02 1.54E+12 -0.15 133.4/ PLOG /1.000E-02 1.34E-08 -0.62 -27880.0/ ! fit btw . 300 and 3000 K with MAE of 2.5% , 6.6% PLOG /1.000E+00 2.70E+25 -3.95 9988.0/ PLOG /1.000E+00 3.06E+08 0.91 374.8/ ! fit btw . 300 and 3000 K with MAE of 0.5% , 1.8% PLOG /1.000E+01 4.64E+23 -3.26 12900.0/ PLOG /1.000E+01 3.92E+05 1.68 431.6/ ! fit btw . 300 and 3000 K with MAE of 1.7% , 4.7% PLOG /2.000E+01 4.58E+22 -2.93 13610.0/ PLOG /2.000E+01 4.22E+04 1.93 348.5/ ! fit btw . 300 and 3000 K with MAE of 2.3% , 6.8% PLOG /5.000E+01 1.70E+22 -2.76 15250.0/ PLOG /5.000E+01 9.90E+02 2.38 196.4/ ! fit btw . 300 and 3000 K with MAE of 3.1% , 9.7% PLOG /1.000E+02 9.59E+21 -2.66 16670.0/ PLOG /1.000E+02 2.67E+01 2.83 3.0/ ! fit btw . 300 and 3000 K with MAE of 3.8% , 10.6% CH2CO + OH => CH2COOH 4.22E+11 0.17 474.4 PLOG /1.000E-04 4.32E-12 -4.31 -52150.0/ PLOG /1.000E-04 1.55E+39 -10.42 15460.0/ ! fit btw . 400 and 1300 K with MAE of 10.3% , 29.9% PLOG /1.000E-03 2.17E+30 -7.46 6325.0/ PLOG /1.000E-03 1.10E+26 -6.52 2253.0/ ! fit btw . 300 and 1400 K with MAE of 1.4% , 3.2% PLOG /1.000E-02 3.60E+40 -9.90 9611.0/ PLOG /1.000E-02 3.69E+33 -8.17 3450.0/ ! fit btw . 300 and 1600 K with MAE of 1.0% , 2.1% PLOG /1.000E+00 7.99E+39 -8.61 12690.0/ PLOG /1.000E+00 7.01E+27 -5.50 3350.0/ ! fit btw . 300 and 2000 K with MAE of 1.2% , 3.2% PLOG /1.000E+01 4.40E+37 -7.57 14670.0/ PLOG /1.000E+01 1.34E+22 -3.48 2325.0/ ! fit btw . 300 and 2200 K with MAE of 2.3% , 7.4% PLOG /2.000E+01 4.54E+36 -7.19 15140.0/ PLOG /2.000E+01 3.63E+20 -2.94 2011.0/ ! fit btw . 300 and 2300 K with MAE of 2.6% , 8.5% PLOG /5.000E+01 1.64E+35 -6.66 15720.0/ PLOG /5.000E+01 6.51E+18 -2.34 1657.0/ ! fit btw . 300 and 2500 K with MAE of 3.0% , 9.8% PLOG /1.000E+02 6.97E+33 -6.19 15970.0/ PLOG /1.000E+02 2.20E+17 -1.85 1331.0/ ! fit btw . 300 and 2600 K with MAE of 3.3% , 9.9% CH2COOH => CH3 + CO2 2.66E+10 0.43 32660.0 !PLOG /1.000E-04 1.67E+29 -6.49 33280.0/ !PLOG /1.000E-04 1.03E-23 4.43 -13970.0/ ! fit btw . 400 and 1300 K with MAE of 8.3% , 30.9% !PLOG /1.000E-03 4.40E+12 -1.39 25740.0/ !PLOG /1.000E-03 2.48E+12 -1.53 23050.0/ ! fit btw . 500 and 1400 K with MAE of 16.7% , 39.4% !PLOG /1.000E-02 -8.86E+14 -9.06 -23460.0/ !PLOG /1.000E-02 1.45E+03 1.60 20450.0/ ! fit btw . 400 and 1600 K with MAE of 4727376701.8% , PLOG /1.000E+00 2.32E-03 3.86 21910.0/ PLOG /1.000E+00 2.21E-31 -1.24 -36360.0/ ! fit btw . 300 and 2000 K with MAE of 56.5% , 252.1% PLOG /1.000E+01 1.47E-65 20.37 -9836.0/ PLOG /1.000E+01 4.20E+23 -3.49 39350.0/ ! fit btw . 300 and 2200 K with MAE of 11.4% , 29.6% PLOG /2.000E+01 1.47E+33 -6.10 47410.0/ PLOG /2.000E+01 5.22E+15 -1.57 32890.0/ ! fit btw . 300 and 2300 K with MAE of 3.1% , 10.4% PLOG /5.000E+01 1.36E+32 -5.74 47740.0/ PLOG /5.000E+01 2.77E+14 -1.13 32620.0/ ! fit btw . 300 and 2500 K with MAE of 2.8% , 8.9% PLOG /1.000E+02 2.37E+30 -5.20 47150.0/ PLOG /1.000E+02 6.78E+13 -0.93 32480.0/ ! fit btw . 300 and 2600 K with MAE of 2.8% , 6.6% CH2COOH => CH2CO + OH 9.09E+20 -2.03 50340.0 PLOG /1.000E-04 1.41E-04 -5.95 -2914.0/ PLOG /1.000E-04 7.47E+46 -12.08 64910.0/ ! fit btw . 400 and 1300 K with MAE of 10.7% , 30.0% PLOG /1.000E-03 1.02E+37 -8.84 54820.0/ PLOG /1.000E-03 1.62E+30 -7.25 50040.0/ ! fit btw . 300 and 1400 K with MAE of 1.3% , 2.4% PLOG /1.000E-02 1.32E+53 -13.12 60790.0/ PLOG /1.000E-02 5.96E+35 -8.05 51360.0/ ! fit btw . 300 and 1600 K with MAE of 1.0% , 2.6% PLOG /1.000E+00 2.89E+51 -11.47 63640.0/ PLOG /1.000E+00 2.65E+31 -5.84 51560.0/ ! fit btw . 300 and 2000 K with MAE of 1.6% , 3.4% PLOG /1.000E+01 6.20E+45 -9.43 63540.0/ PLOG /1.000E+01 6.53E+28 -4.89 51200.0/ ! fit btw . 300 and 2200 K with MAE of 2.3% , 6.5% PLOG /2.000E+01 2.08E+44 -8.92 63590.0/ PLOG /2.000E+01 4.71E+27 -4.49 50980.0/ ! fit btw . 300 and 2300 K with MAE of 2.5% , 8.0% PLOG /5.000E+01 1.36E+42 -8.18 63470.0/ PLOG /5.000E+01 1.34E+26 -3.95 50680.0/ ! fit btw . 300 and 2500 K with MAE of 2.7% , 9.1% PLOG /1.000E+02 1.77E+40 -7.57 63170.0/ PLOG /1.000E+02 1.25E+25 -3.60 50460.0/ ! fit btw . 300 and 2600 K with MAE of 2.8% , 10.0% !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH2CO+H=CH3+CO 7.8E08 1.45 2780 ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! CH+CH2O<=>H+CH2CO +9.46000000E+013 +0.00000000E+000 -5.15000000E+002 !\Author: WARNING !\Ref: REG 2.11 !\Comment: WARNING O2+CH2CO=>CO2+CH2O 1.0000e+14 0.000 37000.00 O2+CH2CO=>OH+CO+HCO 3.0000e+14 0.000 40000.00 O2+CH2CO=>HO2+HCCO 1.3600e+07 2.000 54526.43 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 !\AUTHOR: !\REF:WKM ESTIMATE, llnl CH2CO+O=CO2+CH2 1.8E12 0.000 1350 ! Washida N Hatakeyama S Takagi H Kyogoku T Sato S JCP 78:4533-4540 1983 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ CH2CO+CH2(S)<=>C2H4+CO +1.60000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT CH2CO+CH3<=>C2H5+CO +4.76900000E+004 +2.31200000E+000 +9.46800000E+003 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT !=========================================================================================================== !\SUBSPECIES: HCCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH+CO(+M)<=>HCCO(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +2.69000000E+028 -3.74000000E+000 +1.93600000E+003 / TROE / +5.75700000E-001 +2.37000000E+002 +1.65200000E+003 +5.06900000E+003 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ HCCO+O2=>OH+CO+CO +1.91000000E+011 -2.00000000E-002 +1.02000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING HCCO+O2=>CO2+CO+H +4.78000000E+012 -1.42000000E-001 +1.15000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING HCCO+O2=>HCO+CO+O +2.18000000E+002 +2.69200000E+000 +3.54100000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ HCCO+OH<=>CO+HCOH +1.50000000E+014 -5.75000000E-002 +2.60770000E+002 !\Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ HCCO+O=>H+CO+CO +8.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT HCCO+CH<=>CO+C2H2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING HCCO+CH2<=>C2H3+CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING HCCO+H<=>CH2(S)+CO +1.02000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GLASS ET AL. J.PHYS.CHEM.A, 104(2000) 8360-8367 !\Comment: WARNING HCCO+HCCO=>C2H2+CO+CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH2CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5OH !\MECHCOMMENTS: KPS, 30 / 07 / 2015,LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL / P-DEPENDENT KINETICS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5OH<=>C2H4+H2O +3.84000000E+020 -2.06000000E+000 +6.94655000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +3.41000000E+059 -1.42000000E+001 +8.36726000E+004 / PLOG / +1.00000000E-002 +2.62000000E+057 -1.33000000E+001 +8.52622000E+004 / PLOG / +1.00000000E-001 +1.65000000E+052 -1.15000000E+001 +8.47456000E+004 / PLOG / +1.00000000E+000 +5.23000000E+043 -8.90000000E+000 +8.15067000E+004 / PLOG / +1.00000000E+001 +4.59000000E+032 -5.60000000E+000 +7.60624000E+004 / PLOG / +1.00000000E+002 +3.84000000E+020 -2.06000000E+000 +6.94655000E+004 / C2H5OH<=>CH3+CH2OH +1.78000000E+047 -8.96000000E+000 +1.01058800E+005 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +1.20000000E+054 -1.29000000E+001 +1.00005700E+005 / PLOG / +1.00000000E-002 +5.18000000E+059 -1.40000000E+001 +9.99064000E+004 / PLOG / +1.00000000E-001 +1.62000000E+066 -1.53000000E+001 +1.05390500E+005 / PLOG / +1.00000000E+000 +5.55000000E+064 -1.45000000E+001 +1.06183000E+005 / PLOG / +1.00000000E+001 +1.55000000E+058 -1.23000000E+001 +1.05768000E+005 / PLOG / +1.00000000E+002 +1.78000000E+047 -8.96000000E+000 +1.01058800E+005 / C2H5OH<=>C2H5+OH +6.17000000E+051 -1.03000000E+001 +1.09940700E+005 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +8.10000000E+046 -1.13000000E+001 +1.11053400E+005 / PLOG / +1.00000000E-002 +1.86000000E+056 -1.35000000E+001 +1.07238400E+005 / PLOG / +1.00000000E-001 +4.65000000E+063 -1.50000000E+001 +1.09622800E+005 / PLOG / +1.00000000E+000 +4.46000000E+065 -1.49000000E+001 +1.12345000E+005 / PLOG / +1.00000000E+001 +2.79000000E+061 -1.34000000E+001 +1.13080200E+005 / PLOG / +1.00000000E+002 +6.17000000E+051 -1.03000000E+001 +1.09940700E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5OH+O<=>C2H5O+OH +1.46000000E-003 +4.73000000E+000 +1.72700000E+003 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+OH<=>C2H5O+H2O +5.81000000E-003 +4.28000000E+000 -3.56000000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR C2H5OH+H<=>C2H5O+H2 +9.45000000E+002 +3.14000000E+000 +8.70110000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+HO2<=>C2H5O+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+CH3<=>C2H5O+CH4 +2.03500000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>C2H5O+CH3O2H +3.23600000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+O2<=>SC2H4OH+HO2 +1.50000000E+013 +0.00000000E+000 +5.01500000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+O<=>SC2H4OH+OH +1.45000000E+005 +2.47000000E+000 +8.76000000E+002 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+H<=>SC2H4OH+H2 +8.79000000E+004 +2.68000000E+000 +2.91000000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+OH<=>SC2H4OH+H2O +7.52000000E+004 +2.49000000E+000 -1.47410000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR !C2H5OH+HO2<=>SC2H4OH+H2O2 +2.99510000E-007 +6.00000000E+000 +9.00000000E+003 !\Author: WARNING !\Ref: ACCHEN RATE !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+HO2=SC2H4OH+H2O2 2.80E-05 5.26 7967.907 !\ Ref: Zhou et al., Int J Chem Kinet 44: 155 164, 2012!\Comment: Ea-300 cal/mol C2H5OH+CH3<=>SC2H4OH+CH4 +1.99300000E+001 +3.37000000E+000 +7.63400000E+003 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>SC2H4OH+CH3O2H +1.22500000E-005 +5.26000000E+000 +7.47510000E+003 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING C2H5OH+O2<=>PC2H4OH+HO2 +2.00000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+O<=>PC2H4OH+OH +9.69000000E+002 +3.23000000E+000 +4.65800000E+003 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+H<=>PC2H4OH+H2 +5.31000000E+004 +2.81000000E+000 +7.49000000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+OH<=>PC2H4OH+H2O +3.76000000E+003 +2.78000000E+000 -1.81020000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW RE C2H5OH+HO2<=>PC2H4OH+H2O2 +3.98600000E-002 +4.30000000E+000 +1.53330000E+004 !\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+CH3<=>PC2H4OH+CH4 +3.30000000E+002 +3.30000000E+000 +1.22900000E+004 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>PC2H4OH+CH3O2H +1.99500000E-002 +4.30000000E+000 +1.53330000E+004 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+C2H5<=>PC2H4OH+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: 1 / 2 OF C4H10+C2H5 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ SC2H4OH(+M)=CH3CHO+H(+M) +6.20000000E+009 +1.31000000E+000 +3.37780000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +1.80000000E+016 +0.00000000E+000 +2.07820000E+004 / TROE / +1.87000000E-001 +6.52000000E+001 +2.56800000E+003 +4.12260000E+004 / SC2H4OH(+M)=C2H3OH+H(+M) +6.40000000E+009 +1.33000000E+000 +3.59740000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +8.20000000E+014 +0.00000000E+000 +2.15170000E+004 / TROE / +4.73000000E-001 +1.00000000E+001 +2.21800000E+003 +2.61500000E+003 / SC2H4OH(+M)=CH3+CH2O(+M) +2.20000000E+009 +1.18000000E+000 +3.39870000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +5.90000000E+015 +0.00000000E+000 +2.13330000E+004 / TROE / +1.24000000E-001 +1.00000000E+000 +1.72900000E+003 +5.00000000E+004 / CH3CHO+H<=>C2H5O +4.61000000E+007 +1.71000000E+000 +7.09000000E+003 !\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING C2H5O(+M)<=>CH3+CH2O(+M) +6.30000000E+010 +9.30000000E-001 +1.70980000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +4.70000000E+025 -3.00000000E+000 +1.65320000E+004 / TROE / +4.26000000E-001 +3.00000000E-001 +2.27800000E+003 +1.00000000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5O+O2<=>CH3CHO+HO2 +4.28000000E+010 +0.00000000E+000 +1.09700000E+003 !\Author: WARNING !\Ref: HARTMANN ET AL. 1990 !\Comment: WARNING O2C2H4OH<=>PC2H4OH+O2 +3.90000000E+016 -1.00000000E+000 +3.00000000E+004 !\Author: WARNING !\Ref: BASED ON C3H6OH+O2 REACTION !\Comment: WARNING SC2H4OH+O2<=>CH3CHO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING SC2H4OH+O2<=>C2H3OH+HO2 +4.38000000E+005 +1.69900000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING PLOG / +1.00000000E-002 +5.12000000E+002 +2.49600000E+000 -4.14000000E+002 / PLOG / +1.00000000E-001 +5.33000000E+002 +2.49000000E+000 -4.02000000E+002 / PLOG / +1.00000000E+000 +7.62000000E+002 +2.44600000E+000 -2.96000000E+002 / PLOG / +1.00000000E+001 +8.92000000E+003 +2.14600000E+000 +4.70000000E+002 / PLOG / +1.00000000E+002 +4.38000000E+005 +1.69900000E+000 +2.33000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ O2C2H4OH=>OH+CH2O+CH2O +3.80000000E+018 -2.60000000E+000 +1.99720000E+004 !\Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING PLOG / +1.30000000E-002 +5.60000000E+013 -1.90000000E+000 +1.43380000E+004 / PLOG / +1.00000000E-001 +2.20000000E+014 -1.92000000E+000 +1.48700000E+004 / PLOG / +1.00000000E+000 +2.00000000E+015 -2.03000000E+000 +1.59130000E+004 / PLOG / +1.00000000E+001 +5.00000000E+016 -2.26000000E+000 +1.75520000E+004 / PLOG / +1.00000000E+002 +3.80000000E+018 -2.60000000E+000 +1.99720000E+004 / O2C2H4OH<=>C2H3OH+HO2 +5.80000000E+014 -1.51000000E+000 +2.05610000E+004 !\Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING PLOG / +1.30000000E-002 +2.00000000E+009 -1.01000000E+000 +1.31600000E+004 / PLOG / +1.00000000E-001 +2.10000000E+009 -8.10000000E-001 +1.35980000E+004 / PLOG / +1.00000000E+000 +1.40000000E+010 -7.80000000E-001 +1.48360000E+004 / PLOG / +1.00000000E+001 +8.50000000E+011 -1.01000000E+000 +1.70450000E+004 / PLOG / +1.00000000E+002 +5.80000000E+014 -1.51000000E+000 +2.05610000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OCH3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH3(+M)<=>CH3+CH3O(+M) +2.33000000E+019 -6.61000000E-001 +8.41390000E+004 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J.V. MICHAEL, A.F. WAGNER, R. DAWES, A.W. JASPER, L.B. HARDING, Y. GEORGIEVSKII, S.J. KLIPPENSTEIN, COMBUSTION AND FLAME, 158(2011) 61 !\Comment: WARNING LOW / +1.72000000E+059 -1.14000000E+001 +9.32956000E+004 / TROE / +1.00000000E+000 +1.00000000E-030 +8.80000000E+002 / N2 / +1.5000 / CO / +2.2500 / H2 / +3.0000 / CH4 / +3.0000 / CO2 / +3.0000 / C2H6 / +4.5000 / CH3OCH3 / +5.0000 / H2O / +9.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCH3+OH<=>CH3OCH2+H2O +9.35000000E+005 +2.29000000E+000 -7.80700000E+002 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+H<=>CH3OCH2+H2 +7.72100000E+006 +2.09000000E+000 +3.38400000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING CH3OCH3+O<=>CH3OCH2+OH +7.75000000E+008 +1.36000000E+000 +2.25000000E+003 !\Author: WARNING !\Ref: CURRAN 08 NIST FIT !\Comment: WARNING CH3OCH3+HO2<=>CH3OCH2+H2O2 +3.17000000E-003 +4.64000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H +1.26800000E-003 +4.64000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING CH3OCH3+CH3<=>CH3OCH2+CH4 +4.59000000E+000 +3.78000000E+000 +9.69400000E+003 !\Author: KPS, RESTORED TO ORIGINAL TRANTER RATE CONSTANT, 30 / 05 / 2016 !\Ref: R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116(2012) 7287-7292. !\Comment: (A-FACTOR - 3.0) CH3OCH3+O2<=>CH3OCH2+HO2 +4.10000000E+013 +0.00000000E+000 +4.49100000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH3O<=>CH3OCH2+CH3OH +6.02000000E+011 +0.00000000E+000 +4.07400000E+003 !\Author: WARNING !\Ref: ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H +5.00000000E+012 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO +4.42500000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+OCHO<=>CH3OCH2+HOCHO +1.00000000E+013 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH2+CH2O<=>CH3OCH3+HCO +5.49000000E+003 +2.80000000E+000 +5.86200000E+003 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO +1.26000000E+012 +0.00000000E+000 +8.49900000E+003 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH2OCHO<=>CH3OCH2+CH3OCHO +8.86600000E-003 +4.36800000E+000 +1.32350000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH3+CH3OCO<=>CH3OCH2+CH3OCHO +1.81200000E+004 +2.75000000E+000 +1.75300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ CH3OCH2+CH3O<=>CH3OCH3+CH2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3OCH2<=>CH3+CH2O +2.65900000E+029 -4.93580000E+000 +3.17855000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: KPS PLOG / +1.00000000E-002 +7.49400000E+023 -4.51520000E+000 +2.52361000E+004 / PLOG / +1.00000000E-001 +6.92100000E+028 -5.72710000E+000 +2.74949000E+004 / PLOG / +1.00000000E+000 +4.22900000E+029 -5.61030000E+000 +2.88983000E+004 / PLOG / +1.00000000E+001 +6.60800000E+027 -4.70730000E+000 +2.97352000E+004 / PLOG / +1.00000000E+002 +2.65900000E+029 -4.93580000E+000 +3.17855000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2+O2<=>CH3OCH2O2 +5.43000000E+017 -1.73000000E+000 +2.21000000E+003 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.12000000E+018 -3.37000000E+000 -4.29400000E+003 / PLOG / +1.00000000E-002 +1.33000000E+021 -3.95000000E+000 -2.61500000E+003 / PLOG / +1.00000000E+000 +1.13000000E+028 -5.24000000E+000 +4.08800000E+003 / PLOG / +2.00000000E+000 +3.91000000E+027 -5.00000000E+000 +4.51200000E+003 / PLOG / +1.00000000E+001 +2.75000000E+024 -3.87000000E+000 +4.29000000E+003 / PLOG / +2.00000000E+001 +2.97000000E+022 -3.23000000E+000 +3.78100000E+003 / PLOG / +5.00000000E+001 +5.19000000E+019 -2.35000000E+000 +2.90800000E+003 / PLOG / +1.00000000E+002 +5.43000000E+017 -1.73000000E+000 +2.21000000E+003 / CH3OCH2+O2<=>CH2OCH2O2H +1.62000000E+020 -2.81000000E+000 +8.61900000E+003 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +5.08000000E+020 -4.39000000E+000 +4.69000000E+002 / PLOG / +1.00000000E-002 +5.47000000E+023 -4.96000000E+000 +2.18300000E+003 / PLOG / +1.00000000E+000 +2.81000000E+028 -5.63000000E+000 +7.84800000E+003 / PLOG / +2.00000000E+000 +5.19000000E+027 -5.33000000E+000 +8.14400000E+003 / PLOG / +1.00000000E+001 +9.67000000E+024 -4.36000000E+000 +8.41700000E+003 / PLOG / +2.00000000E+001 +4.08000000E+023 -3.90000000E+000 +8.49400000E+003 / PLOG / +5.00000000E+001 +5.08000000E+021 -3.28000000E+000 +8.58500000E+003 / PLOG / +1.00000000E+002 +1.62000000E+020 -2.81000000E+000 +8.61900000E+003 / CH3OCH2+O2=>CH2O+CH2O+OH +2.41000000E+027 -4.55000000E+000 +1.61070000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +8.01000000E+021 -3.18000000E+000 +3.06700000E+003 / PLOG / +1.00000000E-002 +1.73000000E+023 -3.55000000E+000 +4.05000000E+003 / PLOG / +1.00000000E+000 +2.04000000E+031 -5.76000000E+000 +1.15940000E+004 / PLOG / +2.00000000E+000 +5.99000000E+031 -5.87000000E+000 +1.27100000E+004 / PLOG / +1.00000000E+001 +9.39000000E+030 -5.59000000E+000 +1.45170000E+004 / PLOG / +2.00000000E+001 +1.09000000E+030 -5.30000000E+000 +1.50510000E+004 / PLOG / +5.00000000E+001 +3.58000000E+028 -4.88000000E+000 +1.56640000E+004 / PLOG / +1.00000000E+002 +2.41000000E+027 -4.55000000E+000 +1.61070000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2O2=>CH2O+CH2O+OH +1.22000000E+030 -5.20000000E+000 +3.95490000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +2.06000000E+036 -8.32000000E+000 +3.34150000E+004 / PLOG / +1.00000000E-002 +2.07000000E+039 -8.86000000E+000 +3.58420000E+004 / PLOG / +1.00000000E+000 +1.12000000E+040 -8.42000000E+000 +3.98350000E+004 / PLOG / +2.00000000E+000 +9.72000000E+038 -8.04000000E+000 +3.99230000E+004 / PLOG / +1.00000000E+001 +6.28000000E+035 -6.97000000E+000 +3.99000000E+004 / PLOG / +2.00000000E+001 +1.60000000E+034 -6.46000000E+000 +3.98500000E+004 / PLOG / +5.00000000E+001 +8.32000000E+031 -5.75000000E+000 +3.97190000E+004 / PLOG / +1.00000000E+002 +1.22000000E+030 -5.20000000E+000 +3.95490000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>QOOH !___________________________________________________________________________________________________________ CH3OCH2O2<=>CH2OCH2O2H +3.70000000E+014 -1.13000000E+000 +2.00340000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.94000000E+029 -6.99000000E+000 +2.24460000E+004 / PLOG / +1.00000000E-002 +4.07000000E+027 -6.16000000E+000 +2.16190000E+004 / PLOG / +1.00000000E+000 +2.52000000E+025 -4.76000000E+000 +2.26910000E+004 / PLOG / +2.00000000E+000 +5.97000000E+024 -4.48000000E+000 +2.28680000E+004 / PLOG / +1.00000000E+001 +4.44000000E+021 -3.38000000E+000 +2.23860000E+004 / PLOG / +2.00000000E+001 +4.52000000E+019 -2.74000000E+000 +2.18030000E+004 / PLOG / +5.00000000E+001 +5.72000000E+016 -1.82000000E+000 +2.08290000E+004 / PLOG / +1.00000000E+002 +3.70000000E+014 -1.13000000E+000 +2.00340000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCH2O2H=>CH2O+CH2O+OH +1.40000000E+022 -2.72000000E+000 +2.44070000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.66000000E+023 -4.53000000E+000 +2.22430000E+004 / PLOG / +1.00000000E-002 +5.30000000E+025 -4.93000000E+000 +2.41580000E+004 / PLOG / +1.00000000E+000 +7.81000000E+022 -3.50000000E+000 +2.31560000E+004 / PLOG / +2.00000000E+000 +4.98000000E+022 -3.35000000E+000 +2.30620000E+004 / PLOG / +1.00000000E+001 +8.46000000E+022 -3.22000000E+000 +2.35590000E+004 / PLOG / +2.00000000E+001 +9.09000000E+022 -3.14000000E+000 +2.38990000E+004 / PLOG / +5.00000000E+001 +4.59000000E+022 -2.94000000E+000 +2.42620000E+004 / PLOG / +1.00000000E+002 +1.40000000E+022 -2.72000000E+000 +2.44070000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCH2O2H+O2<=>O2CH2OCH2O2H +4.87000000E+012 -3.20000000E-001 +4.28000000E+002 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +9.42000000E+012 -1.68000000E+000 -4.99800000E+003 / PLOG / +1.00000000E-002 +8.16000000E+016 -2.50000000E+000 -2.75300000E+003 / PLOG / +1.00000000E+000 +1.06000000E+022 -3.30000000E+000 +3.38900000E+003 / PLOG / +2.00000000E+000 +3.48000000E+020 -2.79000000E+000 +3.13100000E+003 / PLOG / +1.00000000E+001 +2.86000000E+016 -1.48000000E+000 +1.87300000E+003 / PLOG / +2.00000000E+001 +8.55000000E+014 -1.01000000E+000 +1.31200000E+003 / PLOG / +5.00000000E+001 +2.68000000E+013 -5.40000000E-001 +7.27000000E+002 / PLOG / +1.00000000E+002 +4.87000000E+012 -3.20000000E-001 +4.28000000E+002 / CH2OCH2O2H+O2<=>HO2CH2OCHO+OH +3.96000000E+018 -2.31000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L PLOG / +1.00000000E-003 +5.90000000E+020 -2.88000000E+000 +3.23400000E+003 / PLOG / +1.00000000E-002 +2.06000000E+023 -3.59000000E+000 +5.11600000E+003 / PLOG / +1.00000000E+000 +4.45000000E+029 -5.29000000E+000 +1.27910000E+004 / PLOG / +2.00000000E+000 +2.44000000E+028 -4.92000000E+000 +1.28910000E+004 / PLOG / +1.00000000E+001 +9.42000000E+023 -3.68000000E+000 +1.20490000E+004 / PLOG / +2.00000000E+001 +1.04000000E+022 -3.16000000E+000 +1.15050000E+004 / PLOG / +5.00000000E+001 +6.95000000E+019 -2.60000000E+000 +1.08610000E+004 / PLOG / +1.00000000E+002 +3.96000000E+018 -2.31000000E+000 +1.05000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: O2QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ O2CH2OCH2O2H<=>HO2CH2OCHO+OH +3.86000000E+007 +9.80000000E-001 +1.74670000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L PLOG / +1.00000000E-003 +9.05000000E+023 -4.88000000E+000 +1.88050000E+004 / PLOG / +1.00000000E-002 +6.84000000E+026 -5.32000000E+000 +2.25330000E+004 / PLOG / +1.00000000E+000 +5.07000000E+016 -1.81000000E+000 +2.11750000E+004 / PLOG / +2.00000000E+000 +2.66000000E+014 -1.11000000E+000 +2.03100000E+004 / PLOG / +1.00000000E+001 +1.69000000E+010 +1.80000000E-001 +1.86040000E+004 / PLOG / +2.00000000E+001 +1.11000000E+009 +5.40000000E-001 +1.81000000E+004 / PLOG / +5.00000000E+001 +1.07000000E+008 +8.40000000E-001 +1.76610000E+004 / PLOG / +1.00000000E+002 +3.86000000E+007 +9.80000000E-001 +1.74670000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2_RO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O +1.59600000E+023 -4.50000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +3.28900000E-002 +8.76820000E+020 -4.02060000E+000 -7.00070000E+002 / PLOG / +6.57900000E-002 +9.10630000E+020 -3.98130000E+000 -7.00067000E+002 / PLOG / +1.31580000E-001 +5.67034000E+023 -5.07465000E+000 -7.00067000E+002 / PLOG / +2.63160000E-001 +5.36207000E+022 -4.64244000E+000 -7.00067000E+002 / PLOG / +5.26316000E-001 +1.25374000E+021 -3.93198000E+000 -7.00067000E+002 / PLOG / +7.89470000E-001 +4.37972000E+019 -3.33450000E+000 -7.00067000E+002 / PLOG / +1.05263000E+000 +1.48289000E+020 -3.51727000E+000 -6.98022000E+002 / PLOG / +1.00000000E+002 +1.59600000E+023 -4.50000000E+000 +0.00000000E+000 / CH3OCH2O2+CH3OCH2O2=>O2+CH3OCHO+CH3OCH2OH +6.84000000E+022 -4.50000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +3.28900000E-002 +3.75780000E+020 -4.02060000E+000 -7.00070000E+002 / PLOG / +6.57900000E-002 +3.90270000E+020 -3.98130000E+000 -7.00067000E+002 / PLOG / +1.31580000E-001 +2.43014000E+023 -5.07465000E+000 -7.00067000E+002 / PLOG / +2.63160000E-001 +2.29803000E+022 -4.64244000E+000 -7.00067000E+002 / PLOG / +5.26316000E-001 +5.37315000E+020 -3.93198000E+000 -7.00067000E+002 / PLOG / +7.89470000E-001 +1.87702000E+019 -3.33450000E+000 -7.00067000E+002 / PLOG / +1.05263000E+000 +6.35523000E+019 -3.51727000E+000 -6.98022000E+002 / PLOG / +1.00000000E+002 +6.84000000E+022 -4.50000000E+000 +0.00000000E+000 / !=========================================================================================================== !\SUBSPECIES: CH3OCH2O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ CH3OCH2O2H<=>CH3OCH2O+OH +2.10600000E+022 -2.12000000E+000 +4.38300000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO +1.00000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: 1 / 2 CH3O2+CH2O<=>CH3O2H+HCO CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO +2.80000000E+012 +0.00000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3OCH2O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HO2CH2OCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ HO2CH2OCHO<=>OCH2OCHO+OH +4.00000000E+015 +0.00000000E+000 +4.09000000E+004 !\Author: KPS, ADOPTED FROM DAMES 30 / 05 / 2016 !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HO2CH2OCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: OCH2OCHOHOCH2OCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ OCH2OCHO<=>HOCH2OCO +1.00000000E+011 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: ESTIMATE WKM RECOMMENDATION 8 / 9 / 2010 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ OCH2OCHO<=>HOCHO+HCO +4.14700000E+014 -8.00000000E-001 +1.46300000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +1.64700000E+022 -4.50000000E+000 +1.36000000E+004 / PLOG / +4.00000000E-003 +4.39800000E+023 -4.73000000E+000 +1.43000000E+004 / PLOG / +1.80000000E-002 +1.14500000E+025 -4.96000000E+000 +1.51200000E+004 / PLOG / +7.50000000E-002 +1.43900000E+026 -5.10000000E+000 +1.59600000E+004 / PLOG / +3.16000000E-001 +2.36300000E+026 -4.97000000E+000 +1.66200000E+004 / PLOG / +1.33400000E+000 +1.21300000E+025 -4.38000000E+000 +1.68100000E+004 / PLOG / +5.62300000E+000 +1.34600000E+022 -3.31000000E+000 +1.64000000E+004 / PLOG / +2.37140000E+001 +1.58300000E+018 -1.98000000E+000 +1.55400000E+004 / PLOG / +1.00000000E+002 +4.14700000E+014 -8.00000000E-001 +1.46300000E+004 / HOCH2OCO<=>CH2OH+CO2 +1.11700000E+017 -1.52600000E+000 +2.07719000E+004 !\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING HOCH2OCO<=>HOCH2O+CO +2.92000000E+018 -1.96500000E+000 +1.96190000E+004 !\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: OCH2OCHOHOCH2OCO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3OCH2O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3OCH2O<=>CH3OCHO+H +8.97400000E+020 -2.56000000E+000 +1.48400000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: PATHWAY FORMING CH3O+CH2O NO LONGER INCLUDED AS PER DAMES MECHANISM PLOG / +1.00000000E-003 +1.42600000E+017 -3.03000000E+000 +9.58000000E+003 / PLOG / +4.00000000E-003 +1.42700000E+019 -3.44000000E+000 +1.05400000E+004 / PLOG / +1.80000000E-002 +1.56000000E+021 -3.86000000E+000 +1.15500000E+004 / PLOG / +7.50000000E-002 +1.52200000E+023 -4.26000000E+000 +1.26000000E+004 / PLOG / +3.16000000E-001 +8.85700000E+024 -4.59000000E+000 +1.36500000E+004 / PLOG / +1.33400000E+000 +1.39500000E+026 -4.75000000E+000 +1.46000000E+004 / PLOG / +5.62300000E+000 +1.62800000E+026 -4.56000000E+000 +1.52500000E+004 / PLOG / +2.37140000E+001 +3.44800000E+024 -3.85000000E+000 +1.53800000E+004 / PLOG / +1.00000000E+002 +8.97400000E+020 -2.56000000E+000 +1.48400000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH3OCH2O+O2<=>CH3OCHO+HO2 +5.00000000E+010 +0.00000000E+000 +5.00000000E+002 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL CH3OCH2O+CH3OCH2<=>CH3OCHO+CH3OCH3 +9.64000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH2O+CH3OCH2O2<=>CH3OCHO+CH3OCH2O2H +1.37000000E+010 +1.00400000E+000 +1.53000000E-001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH2O+CH2OCH2O2H<=>CH3OCHO+CH3OCH2O2H +9.64000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3OCH2O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OCHO !\MECHCOMMENTS: KPS, 30 / 07 / 2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3O+HCO<=>CH3OCHO +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: ULTAN REMOVED 21 / 08 / 15 CH3O+HCO<=>CH3OH+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FRIEDRICHS, G.; DAVIDSON, D. F.; HANSON, R. K. INT J. CHEM. KINET. 2004, 36, 157. !\Comment: ULTAN ADDED 21 / 08 / 15 CH3+OCHO<=>CH3OCHO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2OCHO+H<=>CH3OCHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING CH3OCO+H<=>CH3OCHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCHO+O2<=>CH3OCO+HO2 +1.00000000E+013 +0.00000000E+000 +4.97000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+OH<=>CH3OCO+H2O +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3OCHO+HO2<=>CH3OCO+H2O2 +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH3OCHO+O<=>CH3OCO+OH +2.75500000E+005 +2.45000000E+000 +2.83000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+H<=>CH3OCO+H2 +6.50000000E+005 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3<=>CH3OCO+CH4 +7.55000000E-001 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3O<=>CH3OCO+CH3OH +5.48000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+CH3O2<=>CH3OCO+CH3O2H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH3OCHO+HCO<=>CH3OCO+CH2O +5.40000000E+006 +1.90000000E+000 +1.70100000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCO+CH3OCH2O2H<=>CH3OCHO+CH2OCH2O2H +9.06000000E+003 +2.75000000E+000 +1.75300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCHO+O2<=>CH2OCHO+HO2 +2.05000000E+013 +0.00000000E+000 +5.20000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+OH<=>CH2OCHO+H2O +5.27000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3OCHO+HO2<=>CH2OCHO+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH3OCHO+O<=>CH2OCHO+OH +9.80000000E+005 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: FIT TO COHEN / WESTBERG '86 !\Comment: WARNING CH3OCHO+H<=>CH2OCHO+H2 +6.65000000E+005 +2.54000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3<=>CH2OCHO+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3O<=>CH2OCHO+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH3OCHO+HCO<=>CH2OCHO+CH2O +1.02500000E+005 +2.50000000E+000 +1.84300000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2OCHO+CH3OCH2O2H<=>CH3OCHO+CH2OCH2O2H +4.43300000E-003 +4.36800000E+000 +1.32350000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCHO+HO2CH2OCHO=>CH3OCHO+HO2+2HCO +2.95900000E-003 +4.24100000E+000 +5.00400000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCO+HO2CH2OCHO=>CH3OCHO+HO2+2HCO +1.18000000E+008 +1.35000000E+000 +2.60300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3 !___________________________________________________________________________________________________________ CH3OCH3+HCO<=>CH3OCHO+CH3 +2.03400000E+000 +3.66200000E+000 +2.99590000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3OCO<=>CH3+CO2 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / CH3OCO<=>CH3O+CO +2.82500000E+022 -3.44000000E+000 +2.35924000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +1.03000000E+003 +1.29000000E+000 +2.54010000E+004 / PLOG / +1.00000000E+000 +4.09000000E+005 +8.10000000E-001 +2.19691000E+004 / PLOG / +1.00000000E+001 +9.02000000E+014 -1.72000000E+000 +2.17675000E+004 / PLOG / +1.00000000E+002 +2.82500000E+022 -3.44000000E+000 +2.35924000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2OCHO<=>CH2O+HCO +1.10500000E+017 -1.21000000E+000 +3.36100000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +8.27300000E+036 -8.38000000E+000 +3.65900000E+004 / PLOG / +4.00000000E-003 +8.01900000E+036 -8.18000000E+000 +3.71800000E+004 / PLOG / +1.80000000E-002 +1.54800000E+036 -7.77000000E+000 +3.75600000E+004 / PLOG / +7.50000000E-002 +3.74400000E+034 -7.10000000E+000 +3.76300000E+004 / PLOG / +3.16000000E-001 +9.93100000E+031 -6.16000000E+000 +3.73300000E+004 / PLOG / +1.33400000E+000 +3.99900000E+028 -4.99000000E+000 +3.66700000E+004 / PLOG / +5.62300000E+000 +5.00700000E+024 -3.69000000E+000 +3.57400000E+004 / PLOG / +2.37140000E+001 +5.00700000E+020 -2.38000000E+000 +3.46700000E+004 / PLOG / +1.00000000E+002 +1.10500000E+017 -1.21000000E+000 +3.36100000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OCHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H8 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H8(+M)<=>C2H5+CH3(+M) +1.55000000E+024 -2.03400000E+000 +9.03880000E+004 !\Author: SP !\Ref: SIVARAMAKRISHNAN ET AL., DX.DOI.ORG / 10.1021 / JP2006205 / / J. PHYS. CHEM. A 2011, 115, 3366-3379, !\Comment: WARNING LOW / +4.77000000E+077 -1.66700000E+001 +1.00100000E+005 / TROE / +8.10000000E-001 +3.09100000E+003 +1.28000000E+002 +8.82900000E+003 / N2 / +1.5000 / H2 / +2.0000 / CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 / NC3H7+H(+M)<=>C3H8(+M) +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1988, 17, 887 !\Comment: WARNING LOW / +3.01000000E+048 -9.32000000E+000 +5.83360000E+003 / TROE / +4.98000000E-001 +1.31400000E+003 +1.31400000E+003 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ IC3H7+H<=>C3H8 +1.66000000E+013 +2.20000000E-001 +0.00000000E+000 !\Author: SP !\Ref: HARDING ET AL., J. PHYS. CHEM. A, 2005, 109(21), PP 4646-4656 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H8+IC3H7<=>NC3H7+C3H8 +8.44000000E-003 +4.20000000E+000 +8.72400000E+003 !\Author: SP !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C3H8+O2<=>NC3H7+HO2 +3.97000000E+013 +0.00000000E+000 +5.09000000E+004 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING C3H8+H<=>NC3H7+H2 +1.29000000E+004 +2.93000000E+000 +5.24568000E+003 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>NC3H7+H2 +1.47000000E+010 +1.31000000E+000 +1.03000000E+004 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>IC3H7+H2 +3.06000000E+004 +2.80000000E+000 +3.47327600E+003 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>IC3H7+H2 +5.73000000E+013 +1.00000000E-001 +1.06000000E+004 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+O<=>NC3H7+OH +3.71000000E+006 +2.40000000E+000 +5.50500000E+003 !\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R., THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF O ATOMS WITH ALKANES, INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING C3H8+OH<=>NC3H7+H2O +6.86508000E+006 +2.00000000E+000 +6.77308690E+002 !\Author: SP !\Ref: FAROOQ ET AL., SITE-SPECIFIC RATE CONSTANT MEASUREMENTS FOR PRIMARY AND SECONDARY H-ABSTRACTION BY OH RADICALS !\Comment: WARNING C3H8+OH<=>IC3H7+H2O +3.73838198E+005 +2.30514000E+000 -5.61322330E+002 !\Author: SP !\Ref: NEW FIT !\Comment: WARNING C3H8+HO2<=>NC3H7+H2O2 2.08E+01 3.59 1.56E+04!!\Author: sp !\Ref: 60% OF NEW FIT C3H8+HO2<=>IC3H7+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING C3H8+CH3<=>IC3H7+CH4 +1.510E+00 3.460 5480 !\Author: WARNING !\Ref: FIT TO NIST DATABASE !\Comment: WARNING C3H8+CH3<=>NC3H7+CH4 3.45E+01 3.44E+00 1.04E+04! C2H6+CH3 C3H8+C2H3<=>NC3H7+C2H4 +8.40000000E+002 +3.05000000E+000 +6.00000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H8+C2H5<=>NC3H7+C2H6 +3.13200000E-001 +3.76000000E+000 +9.58580000E+003 !\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING C3H8+C3H5-A<=>NC3H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING C3H8+CH3O<=>NC3H7+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING C3H8+CH3O2<=>NC3H7+CH3O2H +6.71000000E+000 +3.72000000E+000 +1.69000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+C2H5O2<=>NC3H7+C2H5O2H +7.14000000E+000 +3.65000000E+000 +1.71000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+CH3CO3<=>NC3H7+CH3CO3H +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING C3H8+O2CHO<=>NC3H7+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: HO2 !\Comment: WARNING C3H8+O2<=>IC3H7+HO2 +3.97000000E+013 +0.00000000E+000 +4.77000000E+004 !\Author: SP ! !\Ref: TSANG 1988 !\Comment: WARNING C3H8+O<=>IC3H7+OH +5.49000000E+005 +2.50000000E+000 +3.14000000E+003 !\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R., THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF O ATOMS WITH ALKANES, INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING C3H8+C2H3<=>IC3H7+C2H4 +1.02000000E+003 +2.92000000E+000 +4.20000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H8+C2H5<=>IC3H7+C2H6 +1.56600000E-001 +3.71000000E+000 +6.55540000E+003 !\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING C3H8+C3H5-A<=>IC3H7+C3H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING C3H8+CH3O<=>IC3H7+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING C3H8+CH3O2<=>IC3H7+CH3O2H +4.02000000E+001 +3.41000000E+000 +1.41000000E+004 !\Author: SP !\Ref: C2H5O2 !\Comment: WARNING C3H8+C2H5O2<=>IC3H7+C2H5O2H +4.02000000E+001 +3.41000000E+000 +1.41000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+CH3CO3<=>IC3H7+CH3CO3H +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H8+O2CHO<=>IC3H7+HO2CHO +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: HO2 !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H7+H<=>C2H5+CH3 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\Comment: WARNING IC3H7+OH<=>C3H6+H2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING IC3H7+O<=>CH3COCH3+H +4.10000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING IC3H7+O<=>CH3CHO+CH3 +4.56000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING IC3H7+O<=>C3H6+OH +2.74000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ NC3H7+HO2<=>NC3H7O+OH +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7+CH3O2<=>NC3H7O+CH3O +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7+HO2<=>IC3H7O+OH +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7+CH3O2<=>IC3H7O+CH3O +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ O2+NC3H7<=>HO2+C3H6 +7.37000000E+002 +2.71000000E+000 +5.49647000E+003 !\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING PLOG / +1.00000000E-002 +5.05000000E+010 +2.06000000E-002 +5.01905000E+002 / PLOG / +1.00000000E-001 +7.47000000E+015 -1.45000000E+000 +4.11290000E+003 / PLOG / +1.00000000E+000 +1.18000000E+019 -2.35000000E+000 +7.29953000E+003 / PLOG / +1.00000000E+001 +2.63000000E+000 +3.46000000E+000 +2.48117000E+003 / PLOG / +1.00000000E+002 +7.37000000E+002 +2.71000000E+000 +5.49647000E+003 / O2+IC3H7<=>HO2+C3H6 +9.84000000E+007 +1.34000000E+000 +5.37912000E+003 !\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING PLOG / +1.00000000E-002 +5.91000000E+009 +4.28000000E-001 -1.43857000E+003 / PLOG / +1.00000000E-001 +1.60000000E+014 -8.45000000E-001 +1.42377000E+003 / PLOG / +1.00000000E+000 +4.05000000E+018 -2.07000000E+000 +4.97147000E+003 / PLOG / +1.00000000E+001 +4.91000000E+017 -1.66000000E+000 +6.96404000E+003 / PLOG / +1.00000000E+002 +9.84000000E+007 +1.34000000E+000 +5.37912000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ OCHCH2CH2O<=>CH2O+CH2CHO +4.94000000E+010 +8.57000000E-001 +5.80920000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING CH3COCH2O<=>CH3CO+CH2O +5.73000000E+013 -2.47000000E-002 +4.47348000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING C2H4OCHO<=>CH3+CHOCHO +1.74000000E+011 +8.33000000E-001 +9.83314000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING C2H4OCHO<=>HCO+CH3CHO +2.12000000E+014 -1.41000000E-001 +1.10866000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: NC3H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ NC3H7+O<=>C2H5CHO+H +8.57000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG AND HAMPSON 1988 !\Comment: WARNING NC3H7+H<=>C3H6+H2 +1.81000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING NC3H7+OH<=>C3H6+H2O +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING NC3H7+CH3<=>CH4+C3H6 +1.10000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC3H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ IC3H7+H<=>C3H6+H2 +3.61000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING IC3H7+C3H5-A<=>C3H8+C3H4-A +4.58000000E+012 -3.50000000E-001 -1.31000000E+002 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING IC3H7+C2H4<=>C3H6+C2H5 +2.65000000E+010 +0.00000000E+000 +6.59800000E+003 !\Author: SP !\Ref: NIST !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CJCYCCO=CH3+CH2CO +1.51000000E+014 +0.00000000E+000 +5.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CJCYCCO=C2H4+HCO +2.45000000E+014 +0.00000000E+000 +5.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CJCYCCO=C2H3+CH2O +3.24000000E+013 +0.00000000E+000 +5.88000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=CH3CHCHO +8.70000000E+031 -6.90000000E+000 +1.49940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=CH3CHCO+H +5.00000000E+013 +0.00000000E+000 +1.48630000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=C2H5+CO +7.10000000E+012 +0.00000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CCYCCO-T1=CH3COCH2 +8.70000000E+031 -6.90000000E+000 +1.49940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CCYCJCO=CH3+CH2CO +7.10000000E+012 +0.00000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+H=CH2CHOCH2+H2 +1.00000000E+014 +0.00000000E+000 +9.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+CH3=CH2CHOCH2+CH4 +5.00000000E+002 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+C2H5=CH2CHOCH2+C2H6 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2OCHCH2=CH2O+C2H3 +3.20000000E+014 +0.00000000E+000 +2.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2=CH2CHO+CH3 +2.60000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+OH=CH2CHOCH2+H2O +4.68000000E+005 +2.30000000E+000 -7.80700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+O=CH2CHOCH2+OH +3.88000000E+008 +1.40000000E+000 +2.25000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+HO2=CH2CHOCH2+H2O2 +1.59000000E-003 +4.60000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3O1-2+H=C2H4O1-2 +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CHO+H=CH3CHO 1.00E+14 0.00 0.0 ! [LIF1994] CH3CO+H=CH3CHO 1.00E+14 0.00 0.0 ! Est. [LIF1994] !=========================================================================================================== !\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2(S)+C2H4<=>CC3H6 +2.71000000E+050 -1.12000000E+001 +1.67000000E+004 !\Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +1.44000000E+051 -1.31000000E+001 +1.42000000E+004 / PLOG / +1.00000000E-002 +6.16000000E+040 -1.05000000E+001 +5.42810000E+003 / PLOG / +1.00000000E-001 +3.38000000E+054 -1.36000000E+001 +1.65000000E+004 / PLOG / +1.00000000E-001 +6.93000000E+041 -1.03000000E+001 +6.18890000E+003 / PLOG / +1.00000000E+000 +1.35000000E+054 -1.30000000E+001 +1.89000000E+004 / PLOG / +1.00000000E+000 +1.81000000E+037 -8.55000000E+000 +5.52100000E+003 / PLOG / +1.00000000E+001 +2.73000000E+047 -1.08000000E+001 +1.42000000E+004 / PLOG / +1.00000000E+001 +4.26000000E+037 -8.32000000E+000 +4.77020000E+003 / PLOG / +1.00000000E+002 +2.71000000E+050 -1.12000000E+001 +1.67000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+035 -7.37000000E+000 +4.68910000E+003 / CH2(S)+C2H4<=>C3H6 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.82000000E+057 -1.43000000E+001 +1.71000000E+004 / PLOG / +1.00000000E-002 +1.15000000E+045 -1.11000000E+001 +6.14520000E+003 / PLOG / +1.00000000E-001 +3.84000000E+059 -1.44000000E+001 +1.84000000E+004 / PLOG / +1.00000000E-001 +1.83000000E+045 -1.07000000E+001 +6.63850000E+003 / PLOG / +1.00000000E+000 +2.13000000E+058 -1.35000000E+001 +2.04000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+040 -8.77000000E+000 +5.86380000E+003 / PLOG / +1.00000000E+001 +8.48000000E+052 -1.16000000E+001 +2.07000000E+004 / PLOG / +1.00000000E+001 +2.27000000E+032 -6.14000000E+000 +4.31790000E+003 / PLOG / +1.00000000E+002 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 / PLOG / +1.00000000E+002 +1.28000000E+024 -3.49000000E+000 +2.52990000E+003 / CH2(S)+C2H4<=>C3H5-A+H +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.20000000E+019 -2.06000000E+000 +1.15000000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.62000000E+000 -3.17460000E+003 / PLOG / +1.00000000E-001 +2.27000000E+021 -2.44000000E+000 +2.65000000E+003 / PLOG / +1.00000000E-001 +1.37000000E+005 +2.15000000E+000 -3.79920000E+003 / PLOG / +1.00000000E+000 +4.44000000E+035 -6.55000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+000 +3.89000000E+014 -4.20000000E-001 +1.23760000E+003 / PLOG / +1.00000000E+001 +1.18000000E+028 -4.09000000E+000 +1.40000000E+004 / PLOG / +1.00000000E+001 +2.45000000E+010 +6.70000000E-001 +7.50930000E+002 / PLOG / +1.00000000E+002 +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+002 +1.81000000E+002 +2.97000000E+000 -7.46030000E+002 / CH2(S)+C2H4<=>C2H3+CH3 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.77000000E+019 -1.94000000E+000 +6.79000000E+003 / PLOG / +1.00000000E-002 +4.30000000E+012 +1.90000000E-001 -1.10410000E+002 / PLOG / +1.00000000E-001 +1.68000000E+019 -1.80000000E+000 +4.31000000E+003 / PLOG / +1.00000000E-001 +2.26000000E+011 +5.40000000E-001 +4.78100000E+001 / PLOG / +1.00000000E+000 +4.16000000E+024 -3.19000000E+000 +9.76000000E+003 / PLOG / +1.00000000E+000 +4.92000000E+009 +1.02000000E+000 +5.99770000E+002 / PLOG / +1.00000000E+001 +7.89000000E+024 -3.07000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+001 +1.47000000E+008 +1.33000000E+000 +1.22840000E+003 / PLOG / +1.00000000E+002 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +8.11000000E+010 +5.50000000E-001 +5.50650000E+003 / C2H3+CH3<=>C3H5-A+H +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.12000000E+029 -4.95000000E+000 +8.00000000E+003 / PLOG / +1.00000000E-002 +5.73000000E+015 -7.70000000E-001 +1.19590000E+003 / PLOG / +1.00000000E-001 +4.86000000E+030 -5.03000000E+000 +1.13000000E+004 / PLOG / +1.00000000E-001 +2.06000000E+013 -7.40000000E-002 +1.42870000E+003 / PLOG / +1.00000000E+000 +5.30000000E+029 -4.57000000E+000 +1.44000000E+004 / PLOG / +1.00000000E+000 +4.48000000E+010 +6.00000000E-001 +1.42160000E+003 / PLOG / +1.00000000E+001 +1.32000000E+030 -4.54000000E+000 +1.93000000E+004 / PLOG / +1.00000000E+001 +4.10000000E+006 +1.71000000E+000 +1.05690000E+003 / PLOG / +1.00000000E+002 +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +1.37000000E-001 +3.91000000E+000 -3.53550000E+002 / C3H6<=>C2H3+CH3 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+078 -1.87000000E+001 +1.30000000E+005 / PLOG / +1.00000000E-002 +1.69000000E+059 -1.36000000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +8.73000000E+076 -1.79000000E+001 +1.32000000E+005 / PLOG / +1.00000000E-001 +2.00000000E+060 -1.37000000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +5.80000000E+075 -1.72000000E+001 +1.34000000E+005 / PLOG / +1.00000000E+000 +6.70000000E+054 -1.18000000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +8.12000000E+071 -1.58000000E+001 +1.36000000E+005 / PLOG / +1.00000000E+001 +1.06000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 / PLOG / +1.00000000E+002 +7.29000000E+038 -6.70000000E+000 +1.08740000E+005 / C3H6<=>C3H5-A+H +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 !\Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +9.16000000E+074 -1.76000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-002 +2.98000000E+054 -1.23000000E+001 +1.01200000E+005 / PLOG / +1.00000000E-001 +1.73000000E+070 -1.60000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-001 +1.37000000E+043 -8.87000000E+000 +9.63650000E+004 / PLOG / +1.00000000E+000 +1.08000000E+071 -1.59000000E+001 +1.24860000E+005 / PLOG / +1.00000000E+000 +6.28000000E+042 -8.51000000E+000 +9.80040000E+004 / PLOG / +1.00000000E+001 +6.40000000E+065 -1.42000000E+001 +1.25000000E+005 / PLOG / +1.00000000E+001 +4.73000000E+035 -6.26000000E+000 +9.56440000E+004 / PLOG / +1.00000000E+002 +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 / PLOG / +1.00000000E+002 +4.34000000E+028 -4.06000000E+000 +9.31140000E+004 / C3H6<=>CC3H6 +1.45000000E+062 -1.36000000E+001 +1.10000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.26000000E+064 -1.56000000E+001 +9.50000000E+004 / PLOG / +1.00000000E-002 +4.84000000E+041 -9.62000000E+000 +7.95280000E+004 / PLOG / +1.00000000E-001 +3.94000000E+067 -1.62000000E+001 +1.01000000E+005 / PLOG / +1.00000000E-001 +8.07000000E+044 -1.02000000E+001 +8.26710000E+004 / PLOG / +1.00000000E+000 +6.14000000E+068 -1.62000000E+001 +1.06000000E+005 / PLOG / +1.00000000E+000 +1.15000000E+047 -1.06000000E+001 +8.55020000E+004 / PLOG / +1.00000000E+001 +9.70000000E+066 -1.53000000E+001 +1.09000000E+005 / PLOG / +1.00000000E+001 +1.33000000E+039 -7.98000000E+000 +8.33030000E+004 / PLOG / +1.00000000E+002 +1.45000000E+062 -1.36000000E+001 +1.10000000E+005 / PLOG / +1.00000000E+002 +4.97000000E+031 -5.60000000E+000 +8.09870000E+004 / CC3H6<=>C3H5-A+H +4.82000000E+057 -1.17000000E+001 +1.18000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.33000000E+063 -1.46000000E+001 +1.03000000E+005 / PLOG / +1.00000000E-002 +1.12000000E+040 -8.37000000E+000 +8.58360000E+004 / PLOG / +1.00000000E-001 +7.03000000E+063 -1.44000000E+001 +1.07000000E+005 / PLOG / +1.00000000E-001 +1.06000000E+041 -8.33000000E+000 +8.84990000E+004 / PLOG / +1.00000000E+000 +5.07000000E+064 -1.43000000E+001 +1.12000000E+005 / PLOG / +1.00000000E+000 +8.23000000E+043 -8.88000000E+000 +9.29070000E+004 / PLOG / +1.00000000E+001 +4.92000000E+061 -1.32000000E+001 +1.15000000E+005 / PLOG / +1.00000000E+001 +1.27000000E+039 -7.33000000E+000 +9.34010000E+004 / PLOG / +1.00000000E+002 +4.82000000E+057 -1.17000000E+001 +1.18000000E+005 / PLOG / +1.00000000E+002 +1.45000000E+028 -4.02000000E+000 +9.09950000E+004 / CC3H6<=>C2H3+CH3 +7.87000000E+062 -1.31000000E+001 +1.27000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.31000000E+064 -1.51000000E+001 +1.11000000E+005 / PLOG / +1.00000000E-002 +1.51000000E+049 -1.10000000E+001 +9.97480000E+004 / PLOG / +1.00000000E-001 +8.29000000E+064 -1.47000000E+001 +1.14000000E+005 / PLOG / +1.00000000E-001 +1.05000000E+045 -9.46000000E+000 +9.92750000E+004 / PLOG / +1.00000000E+000 +1.00000000E+070 -1.57000000E+001 +1.22000000E+005 / PLOG / +1.00000000E+000 +3.39000000E+050 -1.06000000E+001 +1.04220000E+005 / PLOG / +1.00000000E+001 +1.66000000E+067 -1.46000000E+001 +1.24000000E+005 / PLOG / +1.00000000E+001 +1.76000000E+047 -9.43000000E+000 +1.04930000E+005 / PLOG / +1.00000000E+002 +7.87000000E+062 -1.31000000E+001 +1.27000000E+005 / PLOG / +1.00000000E+002 +1.88000000E+039 -6.93000000E+000 +1.03980000E+005 / C3H5-T+H<=>C3H6 +1.15000000E+050 -1.04000000E+001 +2.33000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.96000000E+060 -1.52000000E+001 +1.80000000E+004 / PLOG / +1.00000000E-002 +1.49000000E+048 -1.20000000E+001 +7.20330000E+003 / PLOG / +1.00000000E-001 +3.20000000E+062 -1.51000000E+001 +2.01000000E+004 / PLOG / +1.00000000E-001 +6.76000000E+046 -1.11000000E+001 +7.62990000E+003 / PLOG / +1.00000000E+000 +2.31000000E+060 -1.40000000E+001 +2.19000000E+004 / PLOG / +1.00000000E+000 +1.09000000E+040 -8.66000000E+000 +6.44780000E+003 / PLOG / +1.00000000E+001 +3.69000000E+054 -1.20000000E+001 +2.21000000E+004 / PLOG / +1.00000000E+001 +2.38000000E+031 -5.73000000E+000 +4.50600000E+003 / PLOG / +1.00000000E+002 +1.15000000E+050 -1.04000000E+001 +2.33000000E+004 / PLOG / +1.00000000E+002 +5.69000000E+025 -3.83000000E+000 +3.25040000E+003 / C3H5-T+H<=>C3H5-A+H +2.28000000E+029 -4.12000000E+000 +2.09000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.11000000E+017 -1.08000000E+000 +1.29000000E+003 / PLOG / +1.00000000E-002 +6.41000000E+003 +2.61000000E+000 -3.77840000E+003 / PLOG / +1.00000000E-001 +9.05000000E+029 -4.91000000E+000 +8.54000000E+003 / PLOG / +1.00000000E-001 +5.19000000E+014 -3.00000000E-001 +1.09040000E+003 / PLOG / +1.00000000E+000 +2.98000000E+030 -4.79000000E+000 +1.20000000E+004 / PLOG / +1.00000000E+000 +8.17000000E+011 +4.90000000E-001 +1.18460000E+003 / PLOG / +1.00000000E+001 +8.22000000E+028 -4.14000000E+000 +1.54000000E+004 / PLOG / +1.00000000E+001 +2.79000000E+009 +1.09000000E+000 +1.18750000E+003 / PLOG / +1.00000000E+002 +2.28000000E+029 -4.12000000E+000 +2.09000000E+004 / PLOG / +1.00000000E+002 +6.75000000E+003 +2.70000000E+000 +3.73800000E+002 / C3H5-T+H<=>C2H3+CH3 +3.15000000E+032 -4.83000000E+000 +2.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.31000000E+016 -6.90000000E-001 +5.20000000E+003 / PLOG / +1.00000000E-002 +8.04000000E+013 -1.40000000E-001 +1.15000000E+003 / PLOG / +1.00000000E-001 +9.04000000E+016 -8.10000000E-001 +4.80000000E+003 / PLOG / +1.00000000E-001 +7.17000000E+010 +6.70000000E-001 +6.73800000E+002 / PLOG / +1.00000000E+000 +2.01000000E+024 -2.86000000E+000 +1.09000000E+004 / PLOG / +1.00000000E+000 +9.97000000E+008 +1.36000000E+000 +1.59640000E+003 / PLOG / +1.00000000E+001 +2.75000000E+026 -3.31000000E+000 +1.58000000E+004 / PLOG / +1.00000000E+001 +7.41000000E+007 +1.57000000E+000 +2.10880000E+003 / PLOG / +1.00000000E+002 +3.15000000E+032 -4.83000000E+000 +2.60000000E+004 / PLOG / +1.00000000E+002 +2.70000000E+012 +3.20000000E-001 +6.79180000E+003 / C3H5-S+H<=>C3H6 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+056 -1.42800000E+001 +1.64070000E+004 / PLOG / +1.00000000E-002 +1.95000000E+045 -1.14000000E+001 +6.30900000E+003 / PLOG / +1.00000000E-001 +1.24000000E+062 -1.52200000E+001 +1.91120000E+004 / PLOG / +1.00000000E-001 +2.65000000E+048 -1.17500000E+001 +7.58400000E+003 / PLOG / +1.00000000E+000 +3.77000000E+060 -1.42400000E+001 +2.06030000E+004 / PLOG / +1.00000000E+000 +4.28000000E+042 -9.54000000E+000 +6.78900000E+003 / PLOG / +1.00000000E+001 +9.10000000E+056 -1.27400000E+001 +2.22840000E+004 / PLOG / +1.00000000E+001 +4.44000000E+034 -6.79000000E+000 +5.17000000E+003 / PLOG / +1.00000000E+002 +6.39000000E+049 -1.03500000E+001 +2.19020000E+004 / PLOG / +1.00000000E+002 +5.11000000E+026 -4.13000000E+000 +3.31300000E+003 / PLOG / +1.00000000E+003 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 / PLOG / +1.00000000E+003 +4.42000000E+011 +6.50000000E-001 -3.06000000E+002 / C3H5-S+H<=>C3H5-A+H +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+016 -8.40000000E-001 +7.11000000E+002 / PLOG / +1.00000000E-002 +4.53000000E+002 +2.94000000E+000 -4.34200000E+003 / PLOG / +1.00000000E-001 +1.47000000E+021 -2.26000000E+000 +3.18000000E+003 / PLOG / +1.00000000E-001 +3.31000000E+011 +5.90000000E-001 -7.49000000E+002 / PLOG / +1.00000000E+000 +1.75000000E+030 -4.82000000E+000 +1.02840000E+004 / PLOG / +1.00000000E+000 +1.59000000E+013 +1.60000000E-001 +9.63000000E+002 / PLOG / +1.00000000E+001 +7.23000000E+028 -4.17000000E+000 +1.36140000E+004 / PLOG / +1.00000000E+001 +1.24000000E+010 +9.80000000E-001 +8.42000000E+002 / PLOG / +1.00000000E+002 +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 / PLOG / +1.00000000E+002 +1.36000000E+006 +2.06000000E+000 +4.47000000E+002 / C3H5-S+H<=>C2H3+CH3 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.43000000E+016 -5.90000000E-001 +4.57300000E+003 / PLOG / +1.00000000E-002 +4.31000000E+013 -1.00000000E-002 +4.35000000E+002 / PLOG / +1.00000000E-001 +1.76000000E+015 -3.14000000E-001 +3.08700000E+003 / PLOG / +1.00000000E-001 +9.21000000E+013 -2.20000000E-001 +7.82000000E+002 / PLOG / +1.00000000E+000 +2.09000000E+022 -2.34000000E+000 +8.15700000E+003 / PLOG / +1.00000000E+000 +9.24000000E+009 +1.12000000E+000 +8.44000000E+002 / PLOG / +1.00000000E+001 +1.76000000E+025 -3.01000000E+000 +1.31770000E+004 / PLOG / +1.00000000E+001 +4.40000000E+008 +1.41000000E+000 +1.35100000E+003 / PLOG / +1.00000000E+002 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 / PLOG / +1.00000000E+002 +6.46000000E+012 +2.20000000E-001 +5.46900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H6+H<=>C3H5-A+H2 +3.64400000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: REFIT TO REMOVE NEGATIVE A-FACTOR C3H6+O2<=>C3H5-A+HO2 6.62E+17 -1.160E+00 45100.000!IC4H8/2 C3H6+O<=>C3H5-A+OH 0.968E-2 4.54 -2468.4!\AUTHOR:sp !\REF: Bedjanian, Morin, J. Phys. Chem. A 2017, 121, 1553-1562!\COMMENT: WARNING: C3H6+OH<=>C3H5-A+H2O 2.10E+07 1.77E+00 2.71E+02!\AUTHOR:SP !\REF: WARNING: ic4h8/2 rate!\COMMENT: WARNING: C3H6+HO2<=>C3H5-A+H2O2 +7.71000000E-002 +4.40000000E+000 +1.35470000E+004 !\Author: SP !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C3H6+CH3<=>C3H5-A+CH4 +5.52000000E+001 +3.27000000E+000 +7.15000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH C3H6+CH3O<=>C3H5-A+CH3OH +8.40000000E+010 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: BILL !\Comment: WARNING !C3H6+CH3O2<=>C3H5-A+CH3O2H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING C3H6+CH3O2<=>C3H5-A+CH3O2H 7.71E-02 4.40E+00 1.45E+04 C3H6+C2H5<=>C3H5-A+C2H6 +1.00000000E+011 +0.00000000E+000 +9.80000000E+003 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.68E-02 4.40E+00 1.55E+04 C3H6+CH3CO3<=>C3H5-A+CH3CO3H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.68E-02 4.40E+00 1.65E+04 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.68E-02 4.40E+00 1.65E+04 C3H6+H<=>C3H5-T+H2 +1.49800000E+002 +3.38100000E+000 +8.90950000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING C3H6+O<=>C3H5-T+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING C3H6+OH<=>C3H5-T+H2O +8.37000000E+012 +0.00000000E+000 +4.51049000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+OH<=>C3H5-S+H2O +4.34000000E+012 +0.00000000E+000 +4.53433400E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+HO2<=>C3H5-T+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING C3H6+O2<=>C3H5-T+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING C3H6+CH3<=>C3H5-T+CH4 +8.90000000E+001 +3.29000000E+000 +1.46000000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH C3H6+H<=>C3H5-S+H2 +5.10100000E+002 +3.23400000E+000 +1.23570000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP C3H6+H<=>C3H5-S+H2 +3.96900000E+002 +3.25200000E+000 +1.20070000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP C3H6+O2<=>C3H5-S+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING C3H6+O<=>C3H5-S+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING C3H6+HO2<=>C3H5-S+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING C3H6+CH3<=>C3H5-S+CH4 +7.19000000E+002 +2.93800000E+000 +1.39130000E+004 !\Author: SP !\Ref: KUN, CBS-QB3 03.2014 !\Comment: WARNING C3H5-S+CH2O<=>C3H6+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6+C2H3<=>C3H5-S+C2H4 +9.40000000E+001 +3.13000000E+000 +8.30000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H6+C2H3<=>C3H5-T+C2H4 +2.90000000E+002 +3.03000000E+000 +6.20000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H6+C2H3<=>C3H5-A+C2H4 +5.40000000E+001 +3.34000000E+000 +3.00000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C3H6+O=CH3CHCHO+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=CH3COCH2+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=CH2CHO+CH3 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=C2H5+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=C2H4+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C3H6+H<=>NC3H7 +4.22000000E+027 -4.39000000E+000 +9.34580000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +7.99000000E+081 -2.31610000E+001 +2.22390000E+004 / PLOG / +1.30000000E-003 +1.85000000E+026 -5.83000000E+000 +3.86580000E+003 / PLOG / +4.00000000E-002 +4.24000000E+068 -1.84270000E+001 +1.96650000E+004 / PLOG / +4.00000000E-002 +2.82000000E+030 -6.49000000E+000 +5.47080000E+003 / PLOG / +1.00000000E+000 +1.04000000E+049 -1.15000000E+001 +1.53590000E+004 / PLOG / +1.00000000E+000 +3.78000000E+028 -5.57000000E+000 +5.62510000E+003 / PLOG / +1.00000000E+001 +6.20000000E+041 -8.89200000E+000 +1.46370000E+004 / PLOG / +1.00000000E+001 +1.46000000E+025 -4.28000000E+000 +5.24780000E+003 / PLOG / +1.00000000E+002 +4.22000000E+027 -4.39000000E+000 +9.34580000E+003 / PLOG / +1.00000000E+002 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / C3H6+H<=>C2H4+CH3 +1.32000000E+023 -2.42000000E+000 +1.65000000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +1.54000000E+009 +1.35000000E+000 +2.54200000E+003 / PLOG / +1.30000000E-003 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +4.00000000E-002 +7.88000000E+010 +8.70000000E-001 +3.59960000E+003 / PLOG / +4.00000000E-002 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.00000000E+000 +2.67000000E+012 +4.70000000E-001 +5.43110000E+003 / PLOG / +1.00000000E+000 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.00000000E+001 +9.25000000E+022 -2.60000000E+000 +1.28980000E+004 / PLOG / +1.00000000E+001 +1.24000000E+005 +2.52000000E+000 +3.67910000E+003 / PLOG / +1.00000000E+002 +1.32000000E+023 -2.42000000E+000 +1.65000000E+004 / PLOG / +1.00000000E+002 +2.51000000E+003 +2.91000000E+000 +3.98090000E+003 / C3H6+H<=>IC3H7 +1.11000000E+050 -1.08000000E+001 +2.02020000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +1.35000000E+044 -1.06800000E+001 +8.19640000E+003 / PLOG / +1.30000000E-003 +2.17000000E+130 -3.25800000E+001 +1.36140000E+005 / PLOG / +4.00000000E-002 +2.11000000E+057 -1.42300000E+001 +1.51470000E+004 / PLOG / +4.00000000E-002 +2.25000000E+029 -5.84000000E+000 +4.24190000E+003 / PLOG / +1.00000000E+000 +3.26000000E+061 -1.49400000E+001 +2.01610000E+004 / PLOG / +1.00000000E+000 +1.06000000E+030 -5.63000000E+000 +5.61340000E+003 / PLOG / +1.00000000E+001 +5.30000000E+056 -1.31200000E+001 +2.06670000E+004 / PLOG / +1.00000000E+001 +6.11000000E+026 -4.44000000E+000 +5.18230000E+003 / PLOG / +1.00000000E+002 +1.11000000E+050 -1.08000000E+001 +2.02020000E+004 / PLOG / +1.00000000E+002 +2.73000000E+023 -3.26000000E+000 +4.59700000E+003 / C2H4+CH3<=>NC3H7 +2.04000000E+040 -8.25000000E+000 +2.42140000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +8.67000000E+048 -1.25400000E+001 +1.82060000E+004 / PLOG / +1.30000000E-003 +1.12000000E+043 -1.13000000E+001 +1.30800000E+004 / PLOG / +4.00000000E-002 +1.06000000E+049 -1.20400000E+001 +2.00010000E+004 / PLOG / +4.00000000E-002 +7.28000000E+039 -9.88000000E+000 +1.31640000E+004 / PLOG / +1.00000000E+000 +7.67000000E+047 -1.11700000E+001 +2.23660000E+004 / PLOG / +1.00000000E+000 +2.60000000E+033 -7.46000000E+000 +1.24160000E+004 / PLOG / +1.00000000E+001 +1.81000000E+045 -1.00300000E+001 +2.37690000E+004 / PLOG / +1.00000000E+001 +3.85000000E+027 -5.38000000E+000 +1.14550000E+004 / PLOG / +1.00000000E+002 +2.04000000E+040 -8.25000000E+000 +2.42140000E+004 / PLOG / +1.00000000E+002 +1.66000000E+021 -3.17000000E+000 +1.02410000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C3H5-A+H<=>C3H4-A+H2 +1.23200000E+003 +3.03500000E+000 +2.58200000E+003 !\Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING C3H5-A+OH<=>C3H4-A+H2O +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING C3H5-A+CH3<=>C3H4-A+CH4 +3.00000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-A+C2H5<=>C3H4-A+C2H6 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-A+C2H3<=>C3H4-A+C2H4 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H4-A+C3H4-A<=>C3H5-A+C3H3 +5.00000000E+014 +0.00000000E+000 +6.47467000E+004 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING C3H5-S+CH3<=>C3H4-A+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-S+CH3<=>C3H4-P+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+H<=>C3H4-P+H2 +3.34000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+CH3<=>C3H4-P+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+C3H5-A<=>C3H4-A+C3H6 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 !\Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING PLOG / +1.00000000E+000 +4.77000000E+040 -9.30000000E+000 +1.24700000E+004 / PLOG / +4.00000000E+000 +3.97000000E+032 -6.80000000E+000 +9.18000000E+003 / PLOG / +1.00000000E+001 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 / C3H5-A+C2H5<=>C2H4+C3H6 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-A+HCO<=>C3H6+CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+HCO<=>C3H6+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+O<=>C2H4+HCO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+OH=>C2H4+HCO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+HO2=>C2H4+HCO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+O<=>CH3+CH2CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+OH=>CH3+CH2CO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+HO2=>CH3+CH2CO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+HCO<=>C3H6+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+O<=>C2H3CHO+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+OH=>C2H3CHO+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+O2<=>C3H4-A+HO2 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +4.99000000E+015 -1.40000000E+000 +2.24280000E+004 / PLOG / +1.00000000E+001 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 / C3H5-A+O2<=>CH3CO+CH2O +7.14000000E+015 -1.21000000E+000 +2.10460000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.19000000E+015 -1.01000000E+000 +2.01280000E+004 / PLOG / +1.00000000E+001 +7.14000000E+015 -1.21000000E+000 +2.10460000E+004 / C3H5-A+O2<=>C2H3CHO+OH +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.82000000E+013 -4.10000000E-001 +2.28590000E+004 / PLOG / +1.00000000E+001 +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 / C3H5-S+O2<=>CH3CCHO+OH +5.11000000E+015 -1.02000000E+000 +1.09700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.60000000E+008 +8.20000000E-001 +2.14000000E+003 / PLOG / +1.00000000E-001 +5.95000000E+008 +7.90000000E-001 +2.23100000E+003 / PLOG / +3.16000000E-001 +1.09000000E+009 +7.20000000E-001 +2.44500000E+003 / PLOG / +1.00000000E+000 +5.81000000E+009 +5.20000000E-001 +3.04600000E+003 / PLOG / +3.16000000E+000 +1.94000000E+011 +1.00000000E-001 +4.36400000E+003 / PLOG / +1.00000000E+001 +2.94000000E+013 -4.90000000E-001 +6.47700000E+003 / PLOG / +3.16000000E+001 +2.27000000E+015 -9.80000000E-001 +8.91900000E+003 / PLOG / +1.00000000E+002 +5.11000000E+015 -1.02000000E+000 +1.09700000E+004 / C3H5-S+O2<=>CH3CHCHO+O +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.84000000E+009 +8.30000000E-001 +1.96300000E+003 / PLOG / +1.00000000E-001 +2.34000000E+009 +8.10000000E-001 +2.04900000E+003 / PLOG / +3.16000000E-001 +4.10000000E+009 +7.40000000E-001 +2.25000000E+003 / PLOG / +1.00000000E+000 +1.91000000E+010 +5.50000000E-001 +2.80700000E+003 / PLOG / +3.16000000E+000 +4.47000000E+011 +1.80000000E-001 +4.01400000E+003 / PLOG / +1.00000000E+001 +2.99000000E+013 -3.10000000E-001 +5.86200000E+003 / PLOG / +3.16000000E+001 +3.85000000E+014 -5.90000000E-001 +7.71300000E+003 / PLOG / +1.00000000E+002 +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 / C3H5-S+O2<=>C3H4-P+HO2 +2.77000000E+013 -5.50000000E-001 +1.26600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.44000000E+006 +1.21000000E+000 +4.63700000E+003 / PLOG / +1.00000000E-001 +6.73000000E+006 +1.19000000E+000 +4.71200000E+003 / PLOG / +3.16000000E-001 +1.08000000E+007 +1.13000000E+000 +4.88100000E+003 / PLOG / +1.00000000E+000 +3.89000000E+007 +9.80000000E-001 +5.34200000E+003 / PLOG / +3.16000000E+000 +6.41000000E+008 +6.40000000E-001 +6.39100000E+003 / PLOG / +1.00000000E+001 +5.50000000E+010 +1.20000000E-001 +8.21800000E+003 / PLOG / +3.16000000E+001 +4.85000000E+012 -3.90000000E-001 +1.05300000E+004 / PLOG / +1.00000000E+002 +2.77000000E+013 -5.50000000E-001 +1.26600000E+004 / C3H5-S+O2<=>CH3CHCO+OH +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.61000000E+001 +2.92000000E+000 +6.82200000E+003 / PLOG / +1.00000000E-001 +1.81000000E+001 +2.91000000E+000 +6.86300000E+003 / PLOG / +3.16000000E-001 +2.38000000E+001 +2.88000000E+000 +6.95900000E+003 / PLOG / +1.00000000E+000 +5.27000000E+001 +2.78000000E+000 +7.23800000E+003 / PLOG / +3.16000000E+000 +3.77000000E+002 +2.55000000E+000 +7.94800000E+003 / PLOG / +1.00000000E+001 +1.46000000E+004 +2.11000000E+000 +9.35600000E+003 / PLOG / +3.16000000E+001 +1.10000000E+006 +1.61000000E+000 +1.13300000E+004 / PLOG / +1.00000000E+002 +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 / C3H5-S+O2<=>C2H3CHO+OH +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.51000000E+014 -8.50000000E-001 +1.31900000E+003 / PLOG / +1.00000000E-001 +4.73000000E+014 -8.50000000E-001 +1.33700000E+003 / PLOG / +3.16000000E-001 +6.20000000E+014 -8.90000000E-001 +1.43000000E+003 / PLOG / +1.00000000E+000 +2.46000000E+015 -1.05000000E+000 +1.91200000E+003 / PLOG / +3.16000000E+000 +7.29000000E+016 -1.46000000E+000 +3.19400000E+003 / PLOG / +1.00000000E+001 +4.24000000E+018 -1.93000000E+000 +5.09400000E+003 / PLOG / +3.16000000E+001 +1.18000000E+019 -2.01000000E+000 +6.66600000E+003 / PLOG / +1.00000000E+002 +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 / C3H5-S+O2<=>CH2CHOCHO+H +6.81000000E+018 -1.93000000E+000 +8.29700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.90000000E+015 -1.20000000E+000 +1.68000000E+003 / PLOG / +1.00000000E-001 +5.11000000E+015 -1.20000000E+000 +1.69400000E+003 / PLOG / +3.16000000E-001 +6.64000000E+015 -1.23000000E+000 +1.78300000E+003 / PLOG / +1.00000000E+000 +2.67000000E+016 -1.40000000E+000 +2.26700000E+003 / PLOG / +3.16000000E+000 +8.46000000E+017 -1.81000000E+000 +3.57300000E+003 / PLOG / +1.00000000E+001 +5.18000000E+019 -2.29000000E+000 +5.51300000E+003 / PLOG / +3.16000000E+001 +2.41000000E+020 -2.43000000E+000 +7.31600000E+003 / PLOG / +1.00000000E+002 +6.81000000E+018 -1.93000000E+000 +8.29700000E+003 / C3H5-S+O2<=>CH3+CHOCHO +7.49000000E+015 -1.17000000E+000 +7.57600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.82000000E+012 -3.00000000E-001 +7.45200000E+002 / PLOG / +1.00000000E-001 +1.93000000E+012 -3.10000000E-001 +7.66700000E+002 / PLOG / +3.16000000E-001 +2.56000000E+012 -3.50000000E-001 +8.66800000E+002 / PLOG / +1.00000000E+000 +1.03000000E+013 -5.10000000E-001 +1.35700000E+003 / PLOG / +3.16000000E+000 +3.15000000E+014 -9.20000000E-001 +2.65500000E+003 / PLOG / +1.00000000E+001 +2.28000000E+016 -1.42000000E+000 +4.62800000E+003 / PLOG / +3.16000000E+001 +1.43000000E+017 -1.59000000E+000 +6.48000000E+003 / PLOG / +1.00000000E+002 +7.49000000E+015 -1.17000000E+000 +7.57600000E+003 / C3H5-S+O2<=>CH2O+CH3CO +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.00000000E+014 -1.31000000E+000 +1.70900000E+003 / PLOG / +1.00000000E-001 +8.24000000E+014 -1.31000000E+000 +1.71800000E+003 / PLOG / +3.16000000E-001 +1.05000000E+015 -1.34000000E+000 +1.79700000E+003 / PLOG / +1.00000000E+000 +4.18000000E+015 -1.51000000E+000 +2.27400000E+003 / PLOG / +3.16000000E+000 +2.30000000E+018 -2.27000000E+000 +4.42900000E+003 / PLOG / +1.00000000E+001 +3.06000000E+017 -2.00000000E+000 +4.52800000E+003 / PLOG / +3.16000000E+001 +4.91000000E+018 -2.29000000E+000 +6.70900000E+003 / PLOG / +1.00000000E+002 +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 / C3H5-S+O2<=>CH3CHO+HCO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +3.16000000E-001 +3.73000000E+018 -1.93000000E+000 +2.24600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +3.16000000E+000 +5.19000000E+020 -2.52000000E+000 +4.03200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +3.16000000E+001 +1.56000000E+023 -3.14000000E+000 +7.82400000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / C3H5-S+O2<=>CO2+C2H5 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+016 -1.77000000E+000 +2.16000000E+003 / PLOG / +1.00000000E-001 +1.69000000E+016 -1.77000000E+000 +2.16400000E+003 / PLOG / +3.16000000E-001 +2.12000000E+016 -1.80000000E+000 +2.23600000E+003 / PLOG / +1.00000000E+000 +8.51000000E+016 -1.97000000E+000 +2.70900000E+003 / PLOG / +3.16000000E+000 +2.85000000E+018 -2.39000000E+000 +4.02500000E+003 / PLOG / +1.00000000E+001 +1.20000000E+020 -2.81000000E+000 +5.85800000E+003 / PLOG / +3.16000000E+001 +6.93000000E+020 -2.98000000E+000 +7.74800000E+003 / PLOG / +1.00000000E+002 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 / C3H5-S+O2<=>CH2OH+CH2CO +6.81000000E+007 +6.30000000E-001 +3.59000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.08000000E+009 -1.30000000E-001 +6.34000000E+002 / PLOG / +1.00000000E-001 +9.69000000E+009 -1.30000000E-001 +6.58400000E+002 / PLOG / +3.16000000E-001 +1.31000000E+010 -1.70000000E-001 +7.65800000E+002 / PLOG / +1.00000000E+000 +5.31000000E+010 -3.40000000E-001 +1.26100000E+003 / PLOG / +3.16000000E+000 +3.72000000E+012 -8.50000000E-001 +2.82000000E+003 / PLOG / +1.00000000E+001 +3.19000000E+007 +6.00000000E-001 -2.62000000E+001 / PLOG / +3.16000000E+001 +3.09000000E+011 -4.70000000E-001 +4.10600000E+003 / PLOG / +1.00000000E+002 +6.81000000E+007 +6.30000000E-001 +3.59000000E+003 / C3H5-T+O2<=>CH3COCH2+O +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C3H5-T+O2<=>C3H4-A+HO2 +1.83000000E+008 +1.11000000E+000 +1.02400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.48000000E+007 +1.28000000E+000 +4.73200000E+003 / PLOG / +1.00000000E-001 +1.05000000E+007 +1.33000000E+000 +4.92900000E+003 / PLOG / +3.16000000E-001 +4.15000000E+006 +1.45000000E+000 +4.91600000E+003 / PLOG / +1.00000000E+000 +2.55000000E+006 +1.53000000E+000 +5.13900000E+003 / PLOG / +3.16000000E+000 +6.14000000E+006 +1.43000000E+000 +5.93100000E+003 / PLOG / +1.00000000E+001 +4.39000000E+007 +1.22000000E+000 +7.30500000E+003 / PLOG / +3.16000000E+001 +3.59000000E+008 +9.90000000E-001 +8.99700000E+003 / PLOG / +1.00000000E+002 +1.83000000E+008 +1.11000000E+000 +1.02400000E+004 / C3H5-T+O2<=>C3H4-P+HO2 +4.23000000E+012 -8.00000000E-002 +1.20100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.22000000E+005 +1.70000000E+000 +3.39900000E+003 / PLOG / +1.00000000E-001 +1.07000000E+006 +1.63000000E+000 +3.58700000E+003 / PLOG / +3.16000000E-001 +3.19000000E+006 +1.50000000E+000 +3.96900000E+003 / PLOG / +1.00000000E+000 +3.80000000E+007 +1.20000000E+000 +4.85400000E+003 / PLOG / +3.16000000E+000 +2.52000000E+009 +7.00000000E-001 +6.44300000E+003 / PLOG / +1.00000000E+001 +3.53000000E+011 +1.20000000E-001 +8.58000000E+003 / PLOG / +3.16000000E+001 +1.02000000E+013 -2.50000000E-001 +1.06800000E+004 / PLOG / +1.00000000E+002 +4.23000000E+012 -8.00000000E-002 +1.20100000E+004 / C3H5-T+O2<=>CH3COCHO+H +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +4.79000000E+014 -1.03000000E+000 +9.12000000E+002 / PLOG / +1.00000000E-002 +2.80000000E-004 +4.04000000E+000 -7.01900000E+003 / PLOG / +1.00000000E-001 +5.03000000E+014 -1.04000000E+000 +9.22500000E+002 / PLOG / +1.00000000E-001 +3.45000000E-004 +4.01000000E+000 -6.97800000E+003 / PLOG / +3.16000000E-001 +6.43000000E+014 -1.07000000E+000 +9.82900000E+002 / PLOG / +3.16000000E-001 +9.73000000E-004 +3.89000000E+000 -6.76800000E+003 / PLOG / +1.00000000E+000 +3.73000000E+015 -1.29000000E+000 +1.44100000E+003 / PLOG / +1.00000000E+000 +4.98000000E-001 +3.15000000E+000 -5.49600000E+003 / PLOG / +3.16000000E+000 +2.44000000E+018 -2.13000000E+000 +3.23400000E+003 / PLOG / +3.16000000E+000 +1.34000000E+005 +1.67000000E+000 -2.93100000E+003 / PLOG / +1.00000000E+001 +1.30000000E+015 -1.09000000E+000 +2.39300000E+003 / PLOG / +1.00000000E+001 +4.50000000E+015 -3.08000000E+000 -4.83600000E+003 / PLOG / +3.16000000E+001 +3.57000000E+033 -6.50000000E+000 +1.49100000E+004 / PLOG / +3.16000000E+001 +3.84000000E+010 +2.20000000E-001 +9.41300000E+002 / PLOG / +1.00000000E+002 +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 / PLOG / +1.00000000E+002 +2.75000000E+008 +8.30000000E-001 +8.57600000E+002 / C3H5-T+O2<=>CH2O+CH3CO +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.77000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.04000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +2.70000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.10000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.17000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +5.34000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.03000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.59000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.05000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +5.76000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +2.84000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +3.54000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.14000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+010 +1.90000000E-001 +8.30600000E+002 / C3H5-T+O2=>CH2O+CH3+CO +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.47000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +1.18000000E+016 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +6.29000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +1.19000000E+016 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +5.06000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +1.26000000E+016 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +7.07000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +1.58000000E+016 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +3.72000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +2.44000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +1.34000000E+036 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +6.64000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +8.26000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +2.66000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+011 +1.90000000E-001 +8.30600000E+002 / C3H5-T+O2<=>C2H5+CO2 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+035 -7.76000000E+000 +1.26300000E+004 / PLOG / +1.00000000E-002 +6.27000000E+013 -1.16000000E+000 +4.06300000E+002 / PLOG / +1.00000000E-001 +1.73000000E+035 -7.72000000E+000 +1.25200000E+004 / PLOG / +1.00000000E-001 +6.24000000E+013 -1.16000000E+000 +4.01400000E+002 / PLOG / +3.16000000E-001 +4.47000000E+034 -7.55000000E+000 +1.21400000E+004 / PLOG / +3.16000000E-001 +6.12000000E+013 -1.16000000E+000 +3.97000000E+002 / PLOG / +1.00000000E+000 +7.25000000E+031 -6.70000000E+000 +1.04400000E+004 / PLOG / +1.00000000E+000 +5.32000000E+013 -1.14000000E+000 +4.46700000E+002 / PLOG / +3.16000000E+000 +3.63000000E+035 -7.75000000E+000 +1.28300000E+004 / PLOG / +3.16000000E+000 +1.45000000E+014 -1.26000000E+000 +9.87700000E+002 / PLOG / +1.00000000E+001 +2.09000000E+035 -7.53000000E+000 +1.40500000E+004 / PLOG / +1.00000000E+001 +5.02000000E+013 -1.11000000E+000 +1.40900000E+003 / PLOG / +3.16000000E+001 +3.84000000E+018 -2.44000000E+000 +5.40800000E+003 / PLOG / +3.16000000E+001 +1.40000000E+070 -2.01100000E+001 +1.54300000E+004 / PLOG / +1.00000000E+002 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 / PLOG / +1.00000000E+002 +9.21000000E+008 +2.50000000E-001 +8.55300000E+002 / CH3CCHO+OH=>CH2CCO+H2O+H +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: NITIN !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3CCHO+HO2=>CH2CCO+H2O2+H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NITIN !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CCO<=>C2H2+CO +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: NITIN !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / CH2COCH2<=>C2H2+CH2O +6.00000000E+014 +0.00000000E+000 +6.00000000E+004 !\Author: NITIN !\Ref: WARNING !\Comment: WARNING CH2COCH2+OH=>CH2O+C2H+H2O +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+H=>CH2O+C2H+H2 +2.63000000E+007 +2.00000000E+000 +5.00000000E+003 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+O=>CH2O+C2H+OH +8.43000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+HO2=>CH2O+C2H+H2O2 +1.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH3COCH+O2=>CO2+H+CH3CO +2.10000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING CH3COCH+OH=>CH2CCO+H2O+H +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: SP !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3COCH+HO2=>CH2CCO+H2O2+H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: SP !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH2CHOCHO+O2<=>CH2CHOCO+HO2 +1.00000000E+013 +0.00000000E+000 +4.97000000E+004 !\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2CHOCHO+OH<=>CH2CHOCO+H2O +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: NL_WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH2CHOCHO+HO2<=>CH2CHOCO+H2O2 +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NL_WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH2CHOCHO+O<=>CH2CHOCO+OH +2.75500000E+005 +2.45000000E+000 +2.83000000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+H<=>CH2CHOCO+H2 +6.50000000E+005 +2.40000000E+000 +4.47100000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+CH3<=>CH2CHOCO+CH4 +7.55000000E-001 +3.46000000E+000 +5.48100000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+CH3O<=>CH2CHOCO+CH3OH +5.48000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2CHOCHO+CH3O2<=>CH2CHOCO+CH3O2H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NL_WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH2CHOCHO+HCO<=>CH2CHOCO+CH2O +5.40000000E+006 +1.90000000E+000 +1.70100000E+004 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CHOCO<=>C2H3+CO2 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: NL_WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+HO2<=>C3H5O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H5-A+HO2<=>C2H3CHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C3H5O<=>C2H3+CH2O +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +7.26000000E+006 +1.82000000E-001 +1.78155000E+004 / PLOG / +1.00000000E-002 +6.97000000E+016 -2.50000000E+000 +2.08787000E+004 / PLOG / +1.00000000E-001 +6.64000000E+023 -4.23000000E+000 +2.35650000E+004 / PLOG / +1.00000000E+000 +1.07000000E+026 -4.56000000E+000 +2.46229000E+004 / PLOG / +1.00000000E+001 +6.50000000E+029 -5.37000000E+000 +2.66450000E+004 / PLOG / +1.00000000E+002 +4.63000000E+031 -5.59000000E+000 +2.89153000E+004 / PLOG / +1.00000000E+003 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 / C3H5O<=>CH2CHOCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.17000000E+020 -4.15000000E+000 +1.21213000E+004 / PLOG / +1.00000000E-002 +4.79000000E+024 -5.03000000E+000 +1.46061000E+004 / PLOG / +1.00000000E-001 +1.90000000E+026 -5.16000000E+000 +1.61244000E+004 / PLOG / +1.00000000E+000 +1.51000000E+028 -5.40000000E+000 +1.81654000E+004 / PLOG / +1.00000000E+001 +2.42000000E+028 -5.17000000E+000 +1.96912000E+004 / PLOG / +1.00000000E+002 +5.57000000E+024 -3.86000000E+000 +1.93952000E+004 / PLOG / +1.00000000E+003 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 / C3H5O<=>CH2CH2CHO +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +5.25000000E-049 +1.55000000E+001 -1.56399000E+004 / PLOG / +1.00000000E-002 +1.46000000E-088 +2.76000000E+001 -3.59950000E+004 / PLOG / +1.00000000E-001 +4.44000000E-022 +8.38000000E+000 -3.81900000E+003 / PLOG / +1.00000000E+000 +6.23000000E+012 -1.44000000E+000 +1.08292000E+004 / PLOG / +1.00000000E+001 +3.48000000E+042 -9.91000000E+000 +2.52979000E+004 / PLOG / +1.00000000E+002 +1.88000000E+038 -8.16000000E+000 +2.59745000E+004 / PLOG / +1.00000000E+003 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 / C3H5O<=>C2H3CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / C3H5O<=>C2H4+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.62000000E+016 -2.84000000E+000 +1.31970000E+004 / PLOG / +1.00000000E-002 +1.26000000E+020 -3.53000000E+000 +1.54692000E+004 / PLOG / +1.00000000E-001 +2.13000000E+021 -3.64000000E+000 +1.65845000E+004 / PLOG / +1.00000000E+000 +1.07000000E+024 -4.16000000E+000 +1.89850000E+004 / PLOG / +1.00000000E+001 +8.42000000E+025 -4.40000000E+000 +2.23826000E+004 / PLOG / +1.00000000E+002 +1.86000000E+021 -2.73000000E+000 +2.36588000E+004 / PLOG / +1.00000000E+003 +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 / CH2CHOCH2<=>C2H3+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.30000000E+009 -6.38000000E-001 +1.97478000E+004 / PLOG / +1.00000000E-002 +3.36000000E+021 -3.90000000E+000 +2.39452000E+004 / PLOG / +1.00000000E-001 +2.91000000E+029 -5.90000000E+000 +2.72497000E+004 / PLOG / +1.00000000E+000 +1.83000000E+034 -6.94000000E+000 +3.06904000E+004 / PLOG / +1.00000000E+001 +9.72000000E+033 -6.50000000E+000 +3.30025000E+004 / PLOG / +1.00000000E+002 +2.68000000E+027 -4.26000000E+000 +3.33056000E+004 / PLOG / +1.00000000E+003 +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 / CH2CHOCH2<=>CH2CH2CHO +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.01000000E-092 +2.78000000E+001 -3.73212000E+004 / PLOG / +1.00000000E-002 +7.78000000E-011 +3.70000000E+000 -2.76690000E+003 / PLOG / +1.00000000E-001 +5.11000000E+015 -2.76000000E+000 +1.59376000E+004 / PLOG / +1.00000000E+000 +4.48000000E+025 -5.20000000E+000 +2.15322000E+004 / PLOG / +1.00000000E+001 +3.97000000E+034 -7.41000000E+000 +2.81169000E+004 / PLOG / +1.00000000E+002 +5.62000000E+022 -3.56000000E+000 +2.58067000E+004 / PLOG / +1.00000000E+003 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 / CH2CHOCH2<=>C2H3CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +4.93000000E+024 -5.05000000E+000 +2.01084000E+004 / PLOG / +1.00000000E-002 +2.14000000E+028 -5.80000000E+000 +2.22194000E+004 / PLOG / +1.00000000E-001 +1.93000000E+032 -6.64000000E+000 +2.51082000E+004 / PLOG / +1.00000000E+000 +8.60000000E+034 -7.11000000E+000 +2.82091000E+004 / PLOG / +1.00000000E+001 +2.17000000E+034 -6.64000000E+000 +3.06476000E+004 / PLOG / +1.00000000E+002 +4.17000000E+028 -4.71000000E+000 +3.12319000E+004 / PLOG / +1.00000000E+003 +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 / CH2CHOCH2<=>C2H4+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.23000000E+026 -5.84000000E+000 +1.93569000E+004 / PLOG / +1.00000000E-002 +1.32000000E+029 -6.21000000E+000 +2.12936000E+004 / PLOG / +1.00000000E-001 +3.47000000E+032 -6.96000000E+000 +2.41973000E+004 / PLOG / +1.00000000E+000 +1.44000000E+036 -7.76000000E+000 +2.80078000E+004 / PLOG / +1.00000000E+001 +9.72000000E+037 -8.02000000E+000 +3.23946000E+004 / PLOG / +1.00000000E+002 +2.43000000E+031 -5.81000000E+000 +3.42958000E+004 / PLOG / +1.00000000E+003 +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 / CH2CH2CHO<=>C2H3+CH2O +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.89000000E-069 +2.15000000E+001 +2.63800000E+003 / PLOG / +1.00000000E-002 +5.34000000E-033 +1.11000000E+001 +1.67491000E+004 / PLOG / +1.00000000E-001 +6.11000000E+026 -6.01000000E+000 +4.41167000E+004 / PLOG / +1.00000000E+000 +8.04000000E+035 -8.31000000E+000 +4.69197000E+004 / PLOG / +1.00000000E+001 +5.52000000E+040 -9.19000000E+000 +5.05087000E+004 / PLOG / +1.00000000E+002 +5.85000000E+035 -7.18000000E+000 +5.20384000E+004 / PLOG / +1.00000000E+003 +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 / CH2CH2CHO<=>C2H3CHO+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.61000000E+010 -1.24000000E+000 +3.23713000E+004 / PLOG / +1.00000000E-002 +5.84000000E+015 -2.61000000E+000 +3.28784000E+004 / PLOG / +1.00000000E-001 +3.64000000E+023 -4.60000000E+000 +3.42753000E+004 / PLOG / +1.00000000E+000 +7.58000000E+031 -6.63000000E+000 +3.78954000E+004 / PLOG / +1.00000000E+001 +2.86000000E+032 -6.30000000E+000 +3.99907000E+004 / PLOG / +1.00000000E+002 +1.57000000E+023 -3.14000000E+000 +3.80117000E+004 / PLOG / +1.00000000E+003 +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 / CH2CH2CHO<=>C2H4+HCO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.90000000E+032 -7.24000000E+000 +2.56875000E+004 / PLOG / +1.00000000E-002 +5.30000000E+033 -7.28000000E+000 +2.71006000E+004 / PLOG / +1.00000000E-001 +2.00000000E+035 -7.41000000E+000 +2.90273000E+004 / PLOG / +1.00000000E+000 +1.01000000E+034 -6.70000000E+000 +3.00181000E+004 / PLOG / +1.00000000E+001 +9.76000000E+027 -4.63000000E+000 +2.89239000E+004 / PLOG / +1.00000000E+002 +2.11000000E+019 -1.85000000E+000 +2.62398000E+004 / PLOG / +1.00000000E+003 +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 / C2H3+CH2O<=>C2H3CHO+H +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.60000000E+004 +2.26000000E+000 +1.51030000E+003 / PLOG / +1.00000000E-002 +5.13000000E+004 +2.17000000E+000 +1.67550000E+003 / PLOG / +1.00000000E-001 +3.99000000E+005 +1.91000000E+000 +2.21830000E+003 / PLOG / +1.00000000E+000 +1.75000000E+007 +1.45000000E+000 +3.42800000E+003 / PLOG / +1.00000000E+001 +1.35000000E+009 +9.33000000E-001 +5.17300000E+003 / PLOG / +1.00000000E+002 +2.24000000E+011 +3.57000000E-001 +8.00130000E+003 / PLOG / +1.00000000E+003 +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 / C2H3+CH2O<=>C2H4+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.11000000E+007 +1.09000000E+000 +1.80720000E+003 / PLOG / +1.00000000E-002 +2.47000000E+007 +9.93000000E-001 +1.99490000E+003 / PLOG / +1.00000000E-001 +2.47000000E+008 +7.04000000E-001 +2.59620000E+003 / PLOG / +1.00000000E+000 +1.42000000E+010 +2.09000000E-001 +3.93420000E+003 / PLOG / +1.00000000E+001 +3.45000000E+013 -7.26000000E-001 +6.94430000E+003 / PLOG / +1.00000000E+002 +3.31000000E+014 -8.66000000E-001 +1.09657000E+004 / PLOG / +1.00000000E+003 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 / CH3CHCHO=CH2CH2CHO +1.11000000E+020 -2.19000000E+000 +4.27800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +1.23000000E+065 -1.80100000E+001 +5.15000000E+004 / PLOG / +9.86900000E-004 +9.43000000E+016 -3.28000000E+000 +3.19500000E+004 / PLOG / +9.86900000E-003 +2.43000000E+027 -5.88000000E+000 +3.81100000E+004 / PLOG / +9.86900000E-003 +5.64000000E+002 -7.68000000E+000 -2.36700000E+003 / PLOG / +9.86900000E-002 +3.53000000E+021 -3.61000000E+000 +3.78800000E+004 / PLOG / +9.86900000E-002 +3.42000000E-001 -8.98000000E+000 -1.12400000E+004 / PLOG / +9.86900000E-001 +1.44000000E+012 -5.30000000E-001 +3.52900000E+004 / PLOG / +9.86900000E-001 +1.44000000E+012 -5.30000000E-001 +3.52900000E+004 / PLOG / +9.86900000E+000 +1.36000000E+034 -6.67000000E+000 +4.74100000E+004 / PLOG / +9.86900000E+000 +1.68000000E+001 +2.48000000E+000 +2.98800000E+004 / PLOG / +9.86900000E+001 +1.11000000E+020 -2.19000000E+000 +4.27800000E+004 / PLOG / +9.86900000E+001 +6.70000000E-008 +5.27000000E+000 +2.78200000E+004 / CH3CHCHO=CH2CHCHOH 1.92E-06 4.920 22300 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188 \COMMENT !\COMMENT: WARNING PLOG / 9.87E-04 1.12E+43 -10.330 41010 / PLOG / 9.87E-04 1.09E-10 4.950 15900 / PLOG / 9.87E-03 3.13E-10 4.870 16270 / PLOG / 9.87E-03 9.34E+40 -9.390 41980 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 -1.11E+14 -1.820 24810 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 6.50E+00 2.570 21470 / PLOG / 9.87E-02 1.34E-06 4.607 20000.2 / ! fit btw. 500 and 2000 K with MAE of 70%, 30% PLOG / 9.87E-02 2.66E+04 -3.600 21000.0 / !DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 -3.42E+08 0.030 23400 / !DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 6.36E-03 3.590 20710 / PLOG / 9.87E-01 1.22E+03 2.067 25000.17 / ! fit btw. 500 and 2000 K with MAE of 70%, 30% PLOG / 9.87E-01 2.87E+04 -3.500 21100.00 / PLOG / 9.87E+00 5.94E+23 -3.690 38040 / PLOG / 9.87E+00 8.77E-15 6.500 15570 / PLOG / 9.87E+01 3.51E+16 -1.470 35170 / PLOG / 9.87E+01 6.25E-17 7.200 14980 / CH3CHCHO=C2H5+CO +1.70000000E+028 -4.59000000E+000 +5.16000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +1.19000000E+024 -4.69000000E+000 +4.16100000E+004 / PLOG / +9.86900000E-004 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-003 +2.15000000E+048 -1.16000000E+001 +5.44700000E+004 / PLOG / +9.86900000E-003 +9.02000000E+017 -3.22000000E+000 +3.81400000E+004 / PLOG / +9.86900000E-002 +4.35000000E+047 -1.10600000E+001 +5.58400000E+004 / PLOG / +9.86900000E-002 +1.23000000E+017 -2.75000000E+000 +3.85500000E+004 / PLOG / +9.86900000E-001 +7.95000000E+043 -9.64000000E+000 +5.60400000E+004 / PLOG / +9.86900000E-001 +9.89000000E+013 -1.61000000E+000 +3.81800000E+004 / PLOG / +9.86900000E+000 +5.14000000E+023 -3.52000000E+000 +4.68700000E+004 / PLOG / +9.86900000E+000 +9.51000000E+000 -7.24000000E+000 +1.18400000E+003 / PLOG / +9.86900000E+001 +1.70000000E+028 -4.59000000E+000 +5.16000000E+004 / PLOG / +9.86900000E+001 +3.95000000E+005 +1.31000000E+000 +3.65900000E+004 / CH3CHCHO=C2H4+HCO +1.08000000E+046 -9.23000000E+000 +6.70300000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +4.29000000E+053 -1.31600000E+001 +5.31300000E+004 / PLOG / +9.86900000E-004 +3.11000000E+035 -8.14000000E+000 +4.25000000E+004 / PLOG / +9.86900000E-003 +3.44000000E+053 -1.28200000E+001 +5.48200000E+004 / PLOG / +9.86900000E-003 +1.21000000E+036 -8.06000000E+000 +4.40500000E+004 / PLOG / +9.86900000E-002 +1.18000000E+053 -1.23700000E+001 +5.68800000E+004 / PLOG / +9.86900000E-002 +2.69000000E+032 -6.63000000E+000 +4.47600000E+004 / PLOG / +9.86900000E-001 +6.35000000E+049 -1.10600000E+001 +5.83300000E+004 / PLOG / +9.86900000E-001 +2.18000000E+029 -5.57000000E+000 +4.53100000E+004 / PLOG / +9.86900000E+000 +1.25000000E+047 -9.92000000E+000 +6.12600000E+004 / PLOG / +9.86900000E+000 +5.08000000E+021 -3.11000000E+000 +4.45400000E+004 / PLOG / +9.86900000E+001 +1.08000000E+046 -9.23000000E+000 +6.70300000E+004 / PLOG / +9.86900000E+001 +8.62000000E+010 +3.40000000E-001 +4.29100000E+004 / CH3CHCHO<=>C2H3CHO+H +2.82000000E+042 -8.17000000E+000 +6.07200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.84000000E+057 -1.41200000E+001 +5.67800000E+004 / PLOG / +9.86900000E-004 +4.76000000E+041 -9.85000000E+000 +4.73900000E+004 / PLOG / +9.86900000E-003 +3.14000000E+055 -1.32400000E+001 +5.74600000E+004 / PLOG / +9.86900000E-003 +3.72000000E+039 -8.95000000E+000 +4.73000000E+004 / PLOG / +9.86900000E-002 +3.54000000E+055 -1.29300000E+001 +5.93400000E+004 / PLOG / +9.86900000E-002 +1.45000000E+032 -6.32000000E+000 +4.60300000E+004 / PLOG / +9.86900000E-001 +6.49000000E+051 -1.14700000E+001 +5.99600000E+004 / PLOG / +9.86900000E-001 +3.03000000E+028 -5.01000000E+000 +4.54000000E+004 / PLOG / +9.86900000E+000 +4.14000000E+047 -9.93000000E+000 +6.06400000E+004 / PLOG / +9.86900000E+000 +5.82000000E+024 -3.71000000E+000 +4.47400000E+004 / PLOG / +9.86900000E+001 +2.82000000E+042 -8.17000000E+000 +6.07200000E+004 / PLOG / +9.86900000E+001 +4.19000000E+019 -1.96000000E+000 +4.36300000E+004 / CH3CHCHO=CH3CHCO+H +1.31000000E+045 -9.08000000E+000 +6.70800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.14000000E+054 -1.37400000E+001 +6.12300000E+004 / PLOG / +9.86900000E-004 +9.50000000E+040 -1.01800000E+001 +5.29900000E+004 / PLOG / +9.86900000E-003 +9.85000000E+055 -1.38200000E+001 +6.30400000E+004 / PLOG / +9.86900000E-003 +1.00000000E+042 -1.00700000E+001 +5.38800000E+004 / PLOG / +9.86900000E-002 +1.15000000E+058 -1.40300000E+001 +6.53700000E+004 / PLOG / +9.86900000E-002 +7.92000000E+035 -7.68000000E+000 +5.31800000E+004 / PLOG / +9.86900000E-001 +3.42000000E+055 -1.28500000E+001 +6.63700000E+004 / PLOG / +9.86900000E-001 +1.10000000E+032 -6.22000000E+000 +5.27300000E+004 / PLOG / +9.86900000E+000 +1.87000000E+050 -1.08900000E+001 +6.66800000E+004 / PLOG / +9.86900000E+000 +3.68000000E+029 -5.31000000E+000 +5.24300000E+004 / PLOG / +9.86900000E+001 +1.31000000E+045 -9.08000000E+000 +6.70800000E+004 / PLOG / +9.86900000E+001 +4.87000000E+023 -3.29000000E+000 +5.12300000E+004 / CH2CH2CHO=CH2CHCHOH 3.60E-13 7.080 25640 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 1.07E+59 -16.460 40190 / PLOG / 9.87E-04 1.28E+27 -6.560 27630 / ! FIT BTW. 300 AND 900 K WITH MAE OF 0.1%, 0.1% PLOG / 9.87E-03 8.91E+51 -13.750 40380 / PLOG / 9.87E-03 5.61E+23 -5.140 28690 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.1%, 0.3% PLOG / 9.87E-02 9.48E+42 -10.500 39940 / PLOG / 9.87E-02 6.75E+19 -3.650 29390 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.2%, 0.3% !DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 -1.60E+22 -2.960 43210 / !DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 1.90E-02 3.830 26520 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 3.3%, 9.7% PLOG / 9.87E-01 5.83E+06 0.980 28177.1 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 90% PLOG / 9.87E+00 1.99E+14 -1.150 33940 / PLOG / 9.87E+00 1.12E-12 -7.960 -26170 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 9.9%, 19.7% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -2.59E-04 5.290 40020 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 2.40E-30 12.630 20840 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 1.2%, 3.7% PLOG / 9.87E+01 1.92E+08 0.810 34577.1 / PLOG / 9.87E+01 6.00E-29 12.300 29840.0 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20% CH2CH2CHO=C2H5+CO 2.07E-25 10.820 16180 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 1.33E+155 -48.330 60650 / PLOG / 9.87E-04 2.47E+130 -37.170 87750 / ! FIT BTW. 300 AND 900 K WITH MAE OF 81.7%, 291.5% PLOG / 9.87E-03 1.45E+14 -2.750 23940 / PLOG / 9.87E-03 1.15E-18 -16.360 -67340 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 14.2%, 38.9% PLOG / 9.87E-02 6.48E+27 -6.450 30780 / PLOG / 9.87E-02 2.21E-16 -15.020 -59800 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 38.6%, 105.1% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -1.01E+02 2.920 33630 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 8.38E-24 10.000 15400 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 30.6%, 145.6% PLOG / 9.87E-01 3.820E+08 0.060 26577.12 / PLOG / 9.87E-01 3.040E-30 12.200 29840.00 / ! FIT BTW. 500 AND 1200 K WITH MAE OF 20.0% PLOG / 9.87E+00 9.16E-23 8.800 12440 / PLOG / 9.87E+00 2.43E+28 -5.450 37750 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 2.6%, 4.3% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -4.14E-21 9.180 14770 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 7.02E-31 12.460 12450 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 37.2%, 191.1% PLOG / 9.87E+01 2.300E+09 0.385 30077.12 / PLOG / 9.87E+01 4.004E-29 12.180 18840.00 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20% CH2CH2CHO=CH3CHCO+H +2.30000000E+027 -4.42000000E+000 +5.19300000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.12000000E+031 -7.95000000E+000 +4.15200000E+004 / PLOG / +9.86900000E-004 +5.78000000E+014 -7.63000000E+000 +2.04400000E+004 / PLOG / +9.86900000E-003 +4.94000000E+092 -2.68700000E+001 +6.49400000E+004 / PLOG / +9.86900000E-003 +1.17000000E+024 -5.26000000E+000 +3.95300000E+004 / PLOG / +9.86900000E-002 +3.96000000E+062 -1.68100000E+001 +5.55900000E+004 / PLOG / +9.86900000E-002 +5.44000000E+022 -4.41000000E+000 +3.96600000E+004 / PLOG / +9.86900000E-001 +6.68000000E+050 -1.25200000E+001 +5.36900000E+004 / PLOG / +9.86900000E-001 +1.29000000E+020 -3.20000000E+000 +4.00600000E+004 / PLOG / +9.86900000E+000 +7.90000000E+035 -7.38000000E+000 +5.11400000E+004 / PLOG / +9.86900000E+000 +4.00000000E+019 -2.96000000E+000 +4.10600000E+004 / PLOG / +9.86900000E+001 +2.30000000E+027 -4.42000000E+000 +5.19300000E+004 / PLOG / +9.86900000E+001 +4.79000000E+004 +1.93000000E+000 +3.84900000E+004 / CH2CHCHOH=C2H5+CO +7.47000000E+030 -5.45000000E+000 +6.01200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +4.97000000E+093 -2.61200000E+001 +6.53100000E+004 / PLOG / +9.86900000E-004 +2.22000000E+041 -1.78000000E+001 +1.89800000E+004 / PLOG / +9.86900000E-003 +5.29000000E+040 -9.39000000E+000 +4.80600000E+004 / PLOG / +9.86900000E-003 +9.49000000E+016 -4.28000000E+000 +3.24800000E+004 / PLOG / +9.86900000E-002 +6.89000000E+049 -1.17400000E+001 +5.60000000E+004 / PLOG / +9.86900000E-002 +4.20000000E+025 -4.98000000E+000 +4.28600000E+004 / PLOG / +9.86900000E-001 +2.14000000E+045 -1.00600000E+001 +5.83100000E+004 / PLOG / +9.86900000E-001 +2.69000000E+021 -3.63000000E+000 +4.30900000E+004 / PLOG / +9.86900000E+000 +4.10000000E+030 -5.55000000E+000 +5.45200000E+004 / PLOG / +9.86900000E+000 +5.67000000E+017 -2.74000000E+000 +4.24300000E+004 / PLOG / +9.86900000E+001 +7.47000000E+030 -5.45000000E+000 +6.01200000E+004 / PLOG / +9.86900000E+001 +3.88000000E+003 +1.87000000E+000 +4.00800000E+004 / CH2CHCHOH=C2H4+HCO 3.47E+08 1.110 46090 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 4.12E+54 -13.580 49990 / PLOG / 9.87E-04 2.73E+39 -9.410 41230 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.3%, 0.7% PLOG / 9.87E-03 3.93E+54 -13.210 52930 / PLOG / 9.87E-03 2.10E+38 -8.820 43010 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 0.7%, 1.6% PLOG / 9.87E-02 1.19E+54 -12.710 56650 / PLOG / 9.87E-02 3.98E+30 -6.110 43450 / ! FIT BTW. 300 AND 1700 K WITH MAE OF 1.9%, 4.0% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 1.24E+12 0.260 42150 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -3.02E+25 -3.350 55820 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 10.4%, 29.4% PLOG / 9.87E-01 1.600E-04 4.385 36077.12 / PLOG / 9.87E-01 1.990E+30 -5.400 48889.00 / ! FIT BTW. 500 AND 1900 K WITH MAE OF 10.4%, 29.4% PLOG / 9.87E+00 8.75E+41 -8.570 60680 / PLOG / 9.87E+00 5.24E+15 -1.530 43610 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 6.9%, 13.5% PLOG / 9.87E+01 8.88E+36 -6.910 64840 / PLOG / 9.87E+01 5.40E+03 2.030 42020 / ! FIT BTW. 300 AND 2500 K WITH MAE OF 11.6%, 31.8% CH2CHCHOH=CH3CHCO+H +3.65000000E+034 -6.20000000E+000 +6.51500000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.53000000E+051 -1.30300000E+001 +5.55500000E+004 / PLOG / +9.86900000E-004 +5.47000000E+040 -1.02000000E+001 +4.91900000E+004 / PLOG / +9.86900000E-003 +2.58000000E+053 -1.31500000E+001 +5.78700000E+004 / PLOG / +9.86900000E-003 +1.01000000E+042 -1.01000000E+001 +5.06100000E+004 / PLOG / +9.86900000E-002 +5.49000000E+057 -1.39700000E+001 +6.29200000E+004 / PLOG / +9.86900000E-002 +3.17000000E+033 -6.92000000E+000 +5.03100000E+004 / PLOG / +9.86900000E-001 +2.50000000E+047 -1.04400000E+001 +6.21700000E+004 / PLOG / +9.86900000E-001 +8.34000000E+028 -5.47000000E+000 +5.01800000E+004 / PLOG / +9.86900000E+000 +8.40000000E+035 -6.81000000E+000 +6.03300000E+004 / PLOG / +9.86900000E+000 +1.49000000E+025 -4.48000000E+000 +4.97400000E+004 / PLOG / +9.86900000E+001 +3.65000000E+034 -6.20000000E+000 +6.51500000E+004 / PLOG / +9.86900000E+001 +4.28000000E+010 +2.00000000E-001 +4.71000000E+004 / CH2CHCHOH=C2H3CHO+H +4.58000000E+033 -5.79000000E+000 +6.09700000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +6.38000000E+054 -1.35400000E+001 +5.15100000E+004 / PLOG / +9.86900000E-004 +1.48000000E+042 -1.00900000E+001 +4.41700000E+004 / PLOG / +9.86900000E-003 +2.02000000E+055 -1.32700000E+001 +5.43600000E+004 / PLOG / +9.86900000E-003 +5.12000000E+040 -9.35000000E+000 +4.53200000E+004 / PLOG / +9.86900000E-002 +3.40000000E+054 -1.26600000E+001 +5.76400000E+004 / PLOG / +9.86900000E-002 +4.57000000E+029 -5.61000000E+000 +4.40600000E+004 / PLOG / +9.86900000E-001 +4.46000000E+044 -9.41000000E+000 +5.68500000E+004 / PLOG / +9.86900000E-001 +3.49000000E+029 -5.80000000E+000 +4.45900000E+004 / PLOG / +9.86900000E+000 +4.68000000E+032 -5.70000000E+000 +5.47400000E+004 / PLOG / +9.86900000E+000 +3.85000000E+021 -3.42000000E+000 +4.31200000E+004 / PLOG / +9.86900000E+001 +4.58000000E+033 -5.79000000E+000 +6.09700000E+004 / PLOG / +9.86900000E+001 +7.26000000E+005 +1.67000000E+000 +4.02800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+CH3O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+CH3O2<=>C3H5O+CH3O +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H5-A+CH3O2<=>AC4H7OOH +3.40000000E+029 -5.28000000E+000 +4.53980000E+003 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 / PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 / PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 / PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 / PLOG / +1.00000000E+002 +3.40000000E+029 -5.28000000E+000 +4.53980000E+003 / AC4H7OOH<=>C3H5O+CH3O +2.56000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +2.56000000E+027 -3.61000000E+000 +4.63331000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C3H6+OH<=>C3H5OH+H +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.67000000E+013 +5.00000000E-002 +1.06110000E+004 / PLOG / +1.00000000E-002 +2.75000000E+013 +5.00000000E-002 +1.06230000E+004 / PLOG / +1.30000000E-002 +2.87000000E+013 +4.00000000E-002 +1.06340000E+004 / PLOG / +2.50000000E-002 +1.59000000E+014 -1.60000000E-001 +1.11250000E+004 / PLOG / +1.00000000E-001 +3.10000000E+014 -2.20000000E-001 +1.14070000E+004 / PLOG / +1.31500000E-001 +3.78000000E+014 -2.40000000E-001 +1.14580000E+004 / PLOG / +1.00000000E+000 +9.15000000E+007 +1.42000000E+000 +1.00870000E+004 / PLOG / +1.00000000E+001 +3.66000000E+005 +2.14000000E+000 +1.04100000E+004 / PLOG / +1.00000000E+002 +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 / C3H6+OH<=>C2H3OH+CH3 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +1.29000000E+006 +1.65000000E+000 +1.23300000E+003 / PLOG / +1.00000000E-002 +1.82000000E+004 +2.10000000E+000 +1.16200000E+003 / PLOG / +1.30000000E-002 +2.04000000E+003 +2.48000000E+000 +1.12800000E+003 / PLOG / +2.50000000E-002 +2.88000000E+002 +2.80000000E+000 +1.15200000E+003 / PLOG / +1.00000000E-001 +1.40000000E+001 +3.21000000E+000 +1.20800000E+003 / PLOG / +1.31500000E-001 +7.71000000E+000 +3.29000000E+000 +1.21600000E+003 / PLOG / +1.00000000E+000 +1.13000000E+004 +2.50000000E+000 +3.23800000E+003 / PLOG / +1.00000000E+001 +2.41000000E+019 -1.74000000E+000 +1.31070000E+004 / PLOG / +1.00000000E+002 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 / C3H6+OH<=>IC3H5OH+H +4.87000000E-004 +4.32000000E+000 +4.02000000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.87000000E+000 +2.92000000E+000 +6.25000000E+002 / PLOG / +1.00000000E-002 +4.84000000E-001 +2.98000000E+000 +7.04000000E+002 / PLOG / +1.30000000E-002 +3.13000000E-001 +3.04000000E+000 +7.21000000E+002 / PLOG / +2.50000000E-002 +9.33000000E-003 +3.62000000E+000 +6.77000000E+002 / PLOG / +1.00000000E-001 +4.64000000E-005 +4.48000000E+000 +6.87000000E+002 / PLOG / +1.31500000E-001 +2.71000000E-005 +4.56000000E+000 +7.07000000E+002 / PLOG / +1.00000000E+000 +7.65000000E-007 +5.05000000E+000 +8.74000000E+002 / PLOG / +1.00000000E+001 +2.64000000E+015 -8.00000000E-001 +1.27280000E+004 / PLOG / +1.00000000E+002 +4.87000000E-004 +4.32000000E+000 +4.02000000E+003 / C3H6+OH<=>SC3H5OH+H +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ PLOG / +1.30000000E-003 +3.47000000E+006 +1.53000000E+000 +4.28800000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.34000000E+000 +4.57600000E+003 / PLOG / +1.30000000E-002 +9.76000000E+006 +1.33000000E+000 +4.58900000E+003 / PLOG / +2.50000000E-002 +5.14000000E+006 +1.36000000E+000 +4.59400000E+003 / PLOG / +1.00000000E-001 +3.13000000E+005 +1.69000000E+000 +4.60300000E+003 / PLOG / +1.31500000E-001 +1.39000000E+005 +1.80000000E+000 +4.60300000E+003 / PLOG / +1.00000000E+000 +1.03000000E+002 +2.83000000E+000 +4.53000000E+003 / PLOG / +1.00000000E+001 +3.40000000E-002 +3.89000000E+000 +4.39000000E+003 / PLOG / +1.00000000E+002 +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 / C3H6+OH<=>CH3CHO+CH3 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +6.93000000E+005 +1.49000000E+000 -5.36000000E+002 / PLOG / +1.00000000E-002 +5.94000000E+003 +2.01000000E+000 -5.60000000E+002 / PLOG / +1.30000000E-002 +1.10000000E+003 +2.22000000E+000 -6.80000000E+002 / PLOG / +2.50000000E-002 +1.07000000E+002 +2.50000000E+000 -7.59000000E+002 / PLOG / +1.00000000E-001 +7.83000000E-001 +3.10000000E+000 -9.19000000E+002 / PLOG / +1.31500000E-001 +3.07000000E-001 +3.22000000E+000 -9.46000000E+002 / PLOG / +1.00000000E+000 +3.16000000E-004 +4.05000000E+000 -1.14400000E+003 / PLOG / +1.00000000E+001 +7.59000000E-006 +4.49000000E+000 -6.80000000E+002 / PLOG / +1.00000000E+002 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 / C3H6OH1-2<=>C3H6+OH +3.75000000E+023 -3.22000000E+000 +3.06000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +5.26000000E-003 +1.48000000E+028 -5.71000000E+000 +2.63000000E+004 / PLOG / +1.00000000E-001 +2.32000000E+032 -6.53000000E+000 +3.02000000E+004 / PLOG / +1.00000000E+000 +1.51000000E+033 -6.46000000E+000 +3.24000000E+004 / PLOG / +1.00000000E+001 +1.10000000E+030 -5.28000000E+000 +3.26000000E+004 / PLOG / +1.00000000E+002 +3.75000000E+023 -3.22000000E+000 +3.06000000E+004 / C3H6OH2-1<=>C3H6+OH +4.49000000E+026 -4.08000000E+000 +3.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +5.26000000E-003 +8.00000000E+028 -5.92000000E+000 +2.66000000E+004 / PLOG / +1.00000000E-001 +3.17000000E+033 -6.86000000E+000 +3.05000000E+004 / PLOG / +1.00000000E+000 +1.29000000E+035 -7.02000000E+000 +3.31000000E+004 / PLOG / +1.00000000E+001 +6.99000000E+032 -6.09000000E+000 +3.37000000E+004 / PLOG / +1.00000000E+002 +4.49000000E+026 -4.08000000E+000 +3.21000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C3H5-A+C2H2<=>CVCCJCVC +2.02000000E+029 -5.20700000E+000 +3.65760000E+004 !\Author: LLNL !\Ref: CURRAN ESTIMATE !\Comment: WARNING PLOG / +1.00000000E-003 +2.26000000E+018 -3.82500000E+000 +2.16750000E+004 / PLOG / +1.00000000E-002 +1.67000000E+019 -3.81700000E+000 +2.13020000E+004 / PLOG / +1.00000000E-001 +5.86000000E+024 -5.08200000E+000 +2.46630000E+004 / PLOG / +1.00000000E+000 +5.94000000E+030 -6.43000000E+000 +2.96020000E+004 / PLOG / +1.00000000E+001 +1.92000000E+033 -6.74700000E+000 +3.40910000E+004 / PLOG / +1.00000000E+002 +2.02000000E+029 -5.20700000E+000 +3.65760000E+004 / C3H5-A+C2H3=>C5H6+H+H +1.60000000E+035 -1.40000000E+001 +6.11377000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H4-AC3H4-P !\MECHCOMMENTS: KPS, 22 / 07 / 2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST !\MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE !\MECHCOMMENTS: PYROLYSIS OF C3H4-A /C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A /C3H4-P DUE TO AN OH ADDITION REACTION !\MECHCOMMENTS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31 / 07 / 2015 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C3H4-P+HO2<=>CH3CCHO+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / C3H4-P+HO2<=>CH3CHCHO+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C3H4-P+HO2<=>CH3CHCO+OH +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +6.25000000E-007 +4.75000000E+000 +1.55300000E+004 / PLOG / +1.00000000E-002 +1.31000000E-014 +6.58000000E+000 +1.02700000E+004 / PLOG / +1.00000000E-001 +6.70000000E-007 +4.74000000E+000 +1.55500000E+004 / PLOG / +1.00000000E-001 +1.29000000E-014 +6.59000000E+000 +1.03300000E+004 / PLOG / +3.16000000E-001 +4.18000000E-007 +4.81000000E+000 +1.54100000E+004 / PLOG / +3.16000000E-001 +3.99000000E-014 +6.36000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +5.28000000E-007 +4.78000000E+000 +1.54600000E+004 / PLOG / +1.00000000E+000 +3.28000000E-015 +6.70000000E+000 +1.00900000E+004 / PLOG / +3.16000000E+000 +1.04000000E-006 +4.69000000E+000 +1.56400000E+004 / PLOG / +3.16000000E+000 +8.71000000E-021 +8.30000000E+000 +8.10700000E+003 / PLOG / +1.00000000E+001 +4.68000000E-005 +4.22000000E+000 +1.67800000E+004 / PLOG / +1.00000000E+001 +8.36000000E-022 +8.76000000E+000 +8.80400000E+003 / PLOG / +3.16000000E+001 +8.99000000E-001 +2.97000000E+000 +1.97300000E+004 / PLOG / +3.16000000E+001 +6.87000000E-014 +6.67000000E+000 +1.31300000E+004 / PLOG / +1.00000000E+002 +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 / PLOG / +1.00000000E+002 +6.63000000E-012 +6.15000000E+000 +1.47300000E+004 / C3H4-P+HO2<=>CH3CHO+HCO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C3H4-P+HO2=>CH3CHO+H+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / C3H4-P+HO2<=>CO+C2H5O +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.54000000E+011 +0.00000000E+000 +4.95100000E+004 / PLOG / +1.00000000E-002 +2.89000000E+004 +1.23000000E+000 +9.90300000E+003 / PLOG / +1.00000000E-001 +2.78000000E+008 +1.00000000E-002 +1.19200000E+004 / PLOG / +1.00000000E-001 +9.67000000E-007 +4.15000000E+000 +5.17300000E+003 / PLOG / +3.16000000E-001 +8.06000000E+007 +1.80000000E-001 +1.16500000E+004 / PLOG / +3.16000000E-001 +1.84000000E-008 +4.62000000E+000 +4.51700000E+003 / PLOG / +1.00000000E+000 +8.94000000E+069 -1.58500000E+001 +1.02500000E+005 / PLOG / +1.00000000E+000 +5.38000000E+005 +8.60000000E-001 +1.07000000E+004 / PLOG / +3.16000000E+000 +5.66000000E+012 -1.25000000E+000 +1.45700000E+004 / PLOG / +3.16000000E+000 +5.37000000E-004 +3.42000000E+000 +7.21800000E+003 / PLOG / +1.00000000E+001 +3.30000000E+023 -4.45000000E+000 +2.12100000E+004 / PLOG / +3.16000000E+001 +2.43000000E+022 -3.96000000E+000 +2.26500000E+004 / PLOG / +3.16000000E+001 +8.11000000E+000 +2.30000000E+000 +1.05600000E+004 / PLOG / +1.00000000E+002 +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 / PLOG / +1.00000000E+002 +6.86000000E-004 +3.42000000E+000 +9.32900000E+003 / C3H4-P+HO2<=>CO2+C2H5 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E-007 +4.31000000E+000 +4.61400000E+003 / PLOG / +1.00000000E-002 +2.01000000E+008 +0.00000000E+000 +1.17900000E+004 / PLOG / +1.00000000E-001 +1.10000000E-007 +4.32000000E+000 +4.62200000E+003 / PLOG / +1.00000000E-001 +2.01000000E+008 +0.00000000E+000 +1.17800000E+004 / PLOG / +3.16000000E-001 +1.75000000E+142 -3.50400000E+001 +1.88700000E+005 / PLOG / +3.16000000E-001 +1.55000000E+005 +9.50000000E-001 +1.02000000E+004 / PLOG / +1.00000000E+000 +3.96000000E+084 -1.98000000E+001 +1.19800000E+005 / PLOG / +1.00000000E+000 +1.38000000E+006 +6.80000000E-001 +1.08100000E+004 / PLOG / +3.16000000E+000 +5.02000000E+013 -1.60000000E+000 +1.49800000E+004 / PLOG / +3.16000000E+000 +9.29000000E-003 +3.00000000E+000 +7.65900000E+003 / PLOG / +1.00000000E+001 +8.56000000E+028 -6.15000000E+000 +2.40300000E+004 / PLOG / +1.00000000E+001 +1.86000000E+004 +1.26000000E+000 +1.12300000E+004 / PLOG / +3.16000000E+001 +1.28000000E+027 -5.42000000E+000 +2.53800000E+004 / PLOG / +3.16000000E+001 +2.89000000E+002 +1.79000000E+000 +1.12400000E+004 / PLOG / +1.00000000E+002 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 / PLOG / +1.00000000E+002 +3.90000000E-007 +4.21000000E+000 +7.31400000E+003 / CH3CCHO+O2=>CO2+H+CH3CO +2.10000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING SC3H4OH+HO2=CH2COHCH2O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC3H4OH+HO2=CH2COHCHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2COHCHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=HCO+C2H3OH +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2(OH)OCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2O+SC2H2OH +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2C(OH)CO+HO2=CH2CR(OH)CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2C(OH)CO+OH=CH2CR(OH)CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !SC2H2OH+CO=CH2CR(OH)CO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+HO2=CH3COCH+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: SP !\Ref: ANALOGY TO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / C3H4-A+HO2=CH3COCH2+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C3H4-A+HO2<=>CH2O+CH3CO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C3H4-A+HO2=>CH2O+CH3+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H2+CH2(S)=C3H4-P +6.63000000E+007 +1.47500000E+000 -1.65100000E+003 !\Author: SP !\Ref: POLINO ET AL., J. PHYS. CHEM. A 2013, 117, 12677-12692 !\Comment: WARNING C2H+CH3<=>C3H4-P +8.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: P-DEP IS WRONG, PARTICULARLY ATLOW-P, THIS PATHWAY NOT TREATED IN P-DEPEND C3H4-A<=>C3H4-P +4.78600000E+048 -1.00000000E+001 +8.86850000E+004 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING PLOG / +3.95000000E-002 +6.04000000E+053 -1.22000000E+001 +8.43000000E+004 / PLOG / +1.00000000E+000 +7.76200000E+039 -7.80000000E+000 +7.84460000E+004 / PLOG / +1.00000000E+001 +4.78600000E+048 -1.00000000E+001 +8.86850000E+004 / CC3H4<=>C3H4-P +1.66000000E+037 -7.24000000E+000 +4.80130000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.51200000E+050 -1.18200000E+001 +5.09140000E+004 / PLOG / +1.00000000E+000 +1.23000000E+037 -7.51000000E+000 +4.55510000E+004 / PLOG / +1.00000000E+001 +1.66000000E+037 -7.24000000E+000 +4.80130000E+004 / CC3H4<=>C3H4-A +5.01200000E+035 -6.87000000E+000 +5.12980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +9.77200000E+043 -9.97000000E+000 +5.60070000E+004 / PLOG / +1.00000000E+000 +2.51200000E+026 -4.56000000E+000 +4.39220000E+004 / PLOG / +1.00000000E+001 +5.01200000E+035 -6.87000000E+000 +5.12980000E+004 / C3H3+H<=>C3H4-P +5.35000000E+023 -3.15000000E+000 +3.26100000E+003 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_ PLOG / +3.95000000E-002 +1.82000000E+036 -7.36000000E+000 +6.03900000E+003 / PLOG / +1.00000000E+000 +3.98000000E+029 -5.06000000E+000 +4.86100000E+003 / PLOG / +1.00000000E+001 +5.35000000E+023 -3.15000000E+000 +3.26100000E+003 / C3H3+H<=>C3H4-A +4.35000000E+023 -3.20000000E+000 +3.25500000E+003 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_ PLOG / +3.95000000E-002 +1.70000000E+036 -7.41000000E+000 +6.33700000E+003 / PLOG / +1.00000000E+000 +1.58000000E+029 -5.00000000E+000 +4.71100000E+003 / PLOG / +1.00000000E+001 +4.35000000E+023 -3.20000000E+000 +3.25500000E+003 / C3H3+H<=>CC3H4 +3.23600000E+018 -2.05000000E+000 +2.05300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +8.91300000E+112 -2.82600000E+001 +8.36110000E+004 / PLOG / +1.00000000E+000 +1.07200000E+021 -2.95000000E+000 +2.68700000E+003 / PLOG / +1.00000000E+001 +3.23600000E+018 -2.05000000E+000 +2.05300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH2 !___________________________________________________________________________________________________________ C3H4-A+C2H<=>C2H2+C3H3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H4-P+O2<=>C3H3+HO2 3.00E+13 0.00E+00 4.26E+04!MILANO C3H4-A+O2<=>C3H3+HO2 +4.00000000E+013 +0.00000000E+000 +4.13200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING O2+C3H4-A=>CH2O+CH2CO 5.00E+13 0.00E+00 4.10E+04 O2+C3H4-P=>HCO+CH3CO 2.00E+13 0.00E+00 4.10E+04 !O2+C3H4-P=>HCO+CH3CO 9.50E+11 0.00E+00 3.18E+04 !C3H4-P+H<=>C3H3+H2 +3.57E+04 2.825 4821!\Author: SP !\Ref: Miller et al., J. Phys. Chem. A, Vol. 112, No. 39, 2008!\Comment: WARNING C3H4-P+H<=>C3H3+H2 2.86E+004 2.825 4821.0 !! A/1.25, MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429 9438 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: !C3H4-P+H<=>C3H3+H2 17850 2.825 4821.0 !a/2 !C3H4-P+HO2<=>C3H3+H2O2 7.70E-002 4.403 13547.2 !\Author: SP !\Ref: ANALOGHY TO C3H6+HO2 !\Comment: WARNING C3H4-P+HO2<=>C3H3+H2O2 1.70E-01 4.4 13547 !C3H4-A+HO2<=>C3H3+H2O2 1.78E+02 3.56E+00 1.57E+04!\Author: SP !\Ref: ESTIMATE C3H4-A+HO2<=>C3H3+H2O2 7.70E-002 4.403 13547.2 !\Author: SP !\Ref: ANALOGHY TO C3H6+HO2 !\Comment: WARNING !C3H4-P+CH3<=>C3H3+CH4 1.80E+12 0.00E+00 7.70E+03 !MILANO C3H4-P+CH3<=>C3H3+CH4 1.0E+12 0.00E+00 7.70E+03 !MILANO !C3H4-A+CH3<=>C3H3+CH4 +1.71E+03 2.974 7922!\Author: sp !\Ref: Wang, Villano, Dean, Combust Flame 162 (2015) 4456-4470 !\Comment: WARNING C3H4-A+CH3<=>C3H3+CH4 44 3.240 7761 !C3H4-A+CH3<=>C3H3+CH4 +1.0000000E+000 +4.0730000E+000 +7.8699940E+003 !\AUTHOR: !\REF: YS CALCULATED AT !CCSD(T)/AUG-CC-PVTZ//M062X/6-311++DGP 06/02/2019 !C3H4-P+CH3<=>C3H3+CH4 1.00E+00 3.87E+00 6.81E+03 !C3H4-A+CH3<=>C3H3+CH4 1.50E+00 3.87E+00 6.81E+03 2C3H4-A=>C2H4+C4H4 5.0000e+11 0.000 29000.00 2C3H4-P=>C2H4+C4H4 5.0000e+11 0.000 29000.00 !C3H4-P+CH3O2<=>C3H3+CH3O2H 1.78E+02 3.56E+00 1.57E+04!\Author: SP !\Ref:ESTIMATE C3H4-P+CH3O2<=>C3H3+CH3O2H 7.71E-02 4.40E+00 1.35E+04 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H4-P+C2H<=>C2H2+C3H3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H4-P+C2H3<=>C3H3+C2H4 +4.80000000E+002 +3.09000000E+000 +3.60000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H4-P+C3H5-A<=>C3H3+C3H6 +3.16000000E+002 +3.22400000E+000 +1.74020000E+004 !\Author: SP !\Ref: CBS-QB3, KUN 01-20-2014, KUN WANG !\Comment: WARNING C3H4-A+H<=>C3H3+H2 +6.62500000E+003 +3.09500000E+000 +5.52200000E+003 !\Author: SP !\Ref: MILLER ET AL., J. PHYS. CHEM. A, VOL. 112, NO. 39, 2008 !\Comment: WARNING C3H4-A+OH<=>C3H3+H2O +5.05000000E+005 +2.36000000E+000 +2.87900000E+003 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-A+OH<=>C3H3+H2O +5.95000000E+004 +2.50000000E+000 +6.61100000E+002 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-P+OH<=>C3H3+H2O +3.87000000E+005 +2.34000000E+000 +2.17300000E+003 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-P+OH<=>C3H3+H2O +4.93000000E+004 +2.48000000E+000 -6.20000000E+001 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-A+CH3=C2H3+C2H4 +2.69000000E+038 -7.29800000E+000 +4.27390000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.17000000E+014 -7.48000000E-001 +1.73560000E+004 / PLOG / +1.00000000E-002 +3.48000000E+012 -3.13000000E-001 +1.65270000E+004 / PLOG / +1.00000000E-001 +2.73000000E+017 -1.69800000E+000 +1.97910000E+004 / PLOG / +1.00000000E+000 +3.93000000E+025 -3.97500000E+000 +2.60340000E+004 / PLOG / +1.00000000E+001 +4.04000000E+033 -6.14000000E+000 +3.40230000E+004 / PLOG / +1.00000000E+002 +2.69000000E+038 -7.29800000E+000 +4.27390000E+004 / C3H4-A+CH3O2=C3H3+CH3O2H 7.70E-02 4.40E+00 1.38E+04 C3H4-A+C3H5-A<=>C3H3+C3H6 +8.40000000E+002 +3.22400000E+000 +1.74020000E+004 !\Author: SP !\Ref: LLNL, RATE MODIFIED, USED RATE FROM C4H8-1+C3H5-A AND REDICED IT BY FACTOR OF 8 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C3H4-A+H=C3H4-P+H +1.02000000E+024 -2.67000000E+000 +1.55520000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +8.49000000E+010 +8.90000000E-001 +2.50300000E+003 / PLOG / +3.90000000E-002 +1.48000000E+013 +2.60000000E-001 +4.10300000E+003 / PLOG / +1.00000000E+000 +2.48000000E+015 -3.30000000E-001 +6.43600000E+003 / PLOG / +1.00000000E+001 +2.35000000E+025 -3.23000000E+000 +1.31650000E+004 / PLOG / +1.00000000E+001 +1.79000000E+007 +1.98000000E+000 +4.52100000E+003 / PLOG / +1.00000000E+002 +1.02000000E+024 -2.67000000E+000 +1.55520000E+004 / PLOG / +1.00000000E+002 +4.63000000E+004 +2.62000000E+000 +4.46600000E+003 / C3H4-A+H=C3H5-A +4.23000000E+043 -8.61000000E+000 +2.25220000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +2.21000000E+061 -1.52500000E+001 +2.00760000E+004 / PLOG / +1.00000000E-003 +2.80000000E+038 -8.67000000E+000 +8.03500000E+003 / PLOG / +3.90000000E-002 +1.24000000E+052 -1.20200000E+001 +1.78390000E+004 / PLOG / +3.90000000E-002 +9.33000000E+036 -8.19000000E+000 +7.46200000E+003 / PLOG / +1.00000000E+000 +4.67000000E+051 -1.14500000E+001 +2.13400000E+004 / PLOG / +1.00000000E+000 +3.32000000E+030 -5.78000000E+000 +6.91300000E+003 / PLOG / +1.00000000E+001 +3.75000000E+048 -1.02700000E+001 +2.25110000E+004 / PLOG / +1.00000000E+001 +2.29000000E+026 -4.32000000E+000 +6.16300000E+003 / PLOG / +1.00000000E+002 +4.23000000E+043 -8.61000000E+000 +2.25220000E+004 / PLOG / +1.00000000E+002 +4.38000000E+021 -2.71000000E+000 +5.18700000E+003 / C3H4-A+H=C3H5-S +3.20000000E+031 -5.88000000E+000 +2.15000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.10000000E+030 -6.52000000E+000 +1.52000000E+004 / PLOG / +1.00000000E+000 +5.40000000E+029 -6.09000000E+000 +1.63000000E+004 / PLOG / +1.00000000E+001 +2.60000000E+031 -6.23000000E+000 +1.87000000E+004 / PLOG / +1.00000000E+002 +3.20000000E+031 -5.88000000E+000 +2.15000000E+004 / C3H4-A+H=C3H5-T +4.22000000E+052 -1.16400000E+001 +2.22620000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +6.44000000E+102 -2.75100000E+001 +5.17680000E+004 / PLOG / +1.00000000E-003 +1.10000000E+054 -1.42900000E+001 +1.08090000E+004 / PLOG / +3.90000000E-002 +1.55000000E+053 -1.31000000E+001 +1.44720000E+004 / PLOG / +3.90000000E-002 +9.88000000E+044 -1.12100000E+001 +8.21200000E+003 / PLOG / +1.00000000E+000 +1.90000000E+053 -1.25900000E+001 +1.67260000E+004 / PLOG / +1.00000000E+000 +2.82000000E+040 -9.42000000E+000 +7.85000000E+003 / PLOG / +1.00000000E+001 +7.96000000E+051 -1.18200000E+001 +1.82860000E+004 / PLOG / +1.00000000E+001 +2.60000000E+035 -7.57000000E+000 +7.14700000E+003 / PLOG / +1.00000000E+002 +4.22000000E+052 -1.16400000E+001 +2.22620000E+004 / PLOG / +1.00000000E+002 +9.88000000E+029 -5.53000000E+000 +6.58100000E+003 / C3H4-A+H=CH3+C2H2 +1.37000000E+017 -7.90000000E-001 +1.76030000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.23000000E+008 +1.53000000E+000 +4.73700000E+003 / PLOG / +3.90000000E-002 +2.72000000E+009 +1.20000000E+000 +6.83400000E+003 / PLOG / +1.00000000E+000 +1.26000000E+020 -1.83000000E+000 +1.50030000E+004 / PLOG / +1.00000000E+000 +1.23000000E+004 +2.68000000E+000 +6.33500000E+003 / PLOG / +1.00000000E+001 +1.68000000E+016 -6.00000000E-001 +1.47540000E+004 / PLOG / +1.00000000E+001 +3.31000000E+008 +1.14000000E+000 +8.88600000E+003 / PLOG / +1.00000000E+002 +1.37000000E+017 -7.90000000E-001 +1.76030000E+004 / PLOG / +1.00000000E+002 +1.28000000E+006 +1.71000000E+000 +9.77400000E+003 / C3H4-P+H=C3H5-T +4.51000000E+052 -1.15800000E+001 +2.22070000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +8.85000000E+051 -1.30400000E+001 +1.23250000E+004 / PLOG / +1.00000000E-003 +1.97000000E+046 -1.19100000E+001 +7.45600000E+003 / PLOG / +3.90000000E-002 +3.17000000E+052 -1.26900000E+001 +1.42260000E+004 / PLOG / +3.90000000E-002 +2.59000000E+045 -1.12300000E+001 +8.04600000E+003 / PLOG / +1.00000000E+000 +2.87000000E+053 -1.25100000E+001 +1.68530000E+004 / PLOG / +1.00000000E+000 +6.93000000E+039 -9.11000000E+000 +7.45800000E+003 / PLOG / +1.00000000E+001 +9.51000000E+051 -1.17400000E+001 +1.83310000E+004 / PLOG / +1.00000000E+001 +6.80000000E+034 -7.29000000E+000 +6.72200000E+003 / PLOG / +1.00000000E+002 +4.51000000E+052 -1.15800000E+001 +2.22070000E+004 / PLOG / +1.00000000E+002 +5.65000000E+029 -5.39000000E+000 +6.15000000E+003 / C3H4-P+H=C3H5-S +2.17000000E+049 -1.11000000E+001 +1.87460000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.23000000E+032 -8.40758000E+000 +6.76000000E+003 / PLOG / +3.90000000E-002 +3.38000000E+049 -1.27500000E+001 +1.40720000E+004 / PLOG / +3.90000000E-002 +2.98000000E+043 -1.14300000E+001 +8.73600000E+003 / PLOG / +1.00000000E+000 +1.37000000E+051 -1.25500000E+001 +1.54280000E+004 / PLOG / +1.00000000E+000 +5.75000000E+039 -9.51000000E+000 +8.77200000E+003 / PLOG / +1.00000000E+001 +3.88000000E+050 -1.19000000E+001 +1.69150000E+004 / PLOG / +1.00000000E+001 +4.33000000E+040 -9.60000000E+000 +9.40100000E+003 / PLOG / +1.00000000E+002 +2.17000000E+049 -1.11000000E+001 +1.87460000E+004 / PLOG / +1.00000000E+002 +3.44000000E+034 -7.36000000E+000 +8.55800000E+003 / C3H4-P+H=CH3+C2H2 2.12E+10 1.060 3945 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !! PLOG / 1.00E-03 2.44E+10 1.04E+00 3.98E+03 / !!a PLOG / 3.90E-02 3.90E+10 9.89E-01 4.11E+03 / !!a PLOG / 1.00E+00 3.46E+12 4.42E-01 5.46E+03 / !!a PLOG / 1.00E+01 1.72E+14 -1.00E-02 7.13E+03 / !!a !PLOG / 1.00E+02 -7.42E+30 -5.54E+00 1.21E+04 / !!a PLOG / 1.00E+02 1.90E+15 -2.90E-01 8.31E+03 / !!a !C3H4-P+H=CH3+C2H2 2.12E+10 1.060 3945 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !! !PLOG / 1.00E-03 36600000000 1.04E+00 3.98E+03 / !!a*1.5 !PLOG / 3.90E-02 58500000000 9.89E-01 4.11E+03 / !!a*1.5 !PLOG / 1.00E+00 5.19E+12 4.42E-01 5.46E+03 / !!a*1.5 !PLOG / 1.00E+01 2.58E+14 -1.00E-02 7.13E+03 / !!a*1.5 !PLOG / 1.00E+02 3.44E+15 -0.274 9283.222 / C3H4-P+H=C3H5-A +1.60000000E+055 -1.20700000E+001 +3.75000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.10000000E+060 -1.45600000E+001 +2.81000000E+004 / PLOG / +1.00000000E+000 +4.91000000E+060 -1.43700000E+001 +3.16440000E+004 / PLOG / +2.00000000E+000 +3.04000000E+060 -1.41900000E+001 +3.26420000E+004 / PLOG / +5.00000000E+000 +9.02000000E+059 -1.38900000E+001 +3.39530000E+004 / PLOG / +1.00000000E+001 +2.20000000E+059 -1.36100000E+001 +3.49000000E+004 / PLOG / +1.00000000E+002 +1.60000000E+055 -1.20700000E+001 +3.75000000E+004 / C3H5-A=C3H5-T +2.80000000E+043 -9.27000000E+000 +7.40000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +3.90000000E+059 -1.54200000E+001 +7.54000000E+004 / PLOG / +1.00000000E+000 +7.06000000E+056 -1.40800000E+001 +7.58680000E+004 / PLOG / +2.00000000E+000 +4.80000000E+055 -1.35900000E+001 +7.59490000E+004 / PLOG / +5.00000000E+000 +4.86000000E+053 -1.28100000E+001 +7.58830000E+004 / PLOG / +1.00000000E+001 +6.40000000E+051 -1.21200000E+001 +7.57000000E+004 / PLOG / +1.00000000E+002 +2.80000000E+043 -9.27000000E+000 +7.40000000E+004 / C3H5-A=C3H5-S +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.30000000E+055 -1.45300000E+001 +7.38000000E+004 / PLOG / +1.00000000E+000 +5.00000000E+051 -1.30200000E+001 +7.33000000E+004 / PLOG / +1.00000000E+001 +9.70000000E+048 -1.17300000E+001 +7.37000000E+004 / PLOG / +1.00000000E+002 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 / C2H2+CH3=C3H5-T +3.80000000E+036 -7.58000000E+000 +3.13000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +6.80000000E+020 -4.16000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+000 +4.99000000E+022 -4.39000000E+000 +1.88500000E+004 / PLOG / +2.00000000E+000 +6.00000000E+023 -4.60000000E+000 +1.95710000E+004 / PLOG / +5.00000000E+000 +7.31000000E+025 -5.06000000E+000 +2.11500000E+004 / PLOG / +1.00000000E+001 +9.30000000E+027 -5.55000000E+000 +2.29000000E+004 / PLOG / +1.00000000E+002 +3.80000000E+036 -7.58000000E+000 +3.13000000E+004 / C3H5-T=C3H5-S +5.80000000E+051 -1.24300000E+001 +5.92000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +1.60000000E+044 -1.21600000E+001 +5.22000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+048 -1.27100000E+001 +5.39000000E+004 / PLOG / +1.00000000E+001 +5.10000000E+052 -1.33700000E+001 +5.72000000E+004 / PLOG / +1.00000000E+002 +5.80000000E+051 -1.24300000E+001 +5.92000000E+004 / C2H2+CH3=C3H5-A +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +8.20000000E+053 -1.33200000E+001 +3.32000000E+004 / PLOG / +1.00000000E+000 +2.68000000E+053 -1.28200000E+001 +3.57300000E+004 / PLOG / +2.00000000E+000 +3.64000000E+052 -1.24600000E+001 +3.61270000E+004 / PLOG / +5.00000000E+000 +1.04000000E+051 -1.18900000E+001 +3.64760000E+004 / PLOG / +1.00000000E+001 +4.40000000E+049 -1.14000000E+001 +3.67000000E+004 / PLOG / +1.00000000E+002 +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 / CH3+C2H2=C3H5-S +1.42000000E+042 -8.91000000E+000 +2.22350000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.78000000E+042 -1.04000000E+001 +1.36470000E+004 / PLOG / +3.90000000E-002 +4.32000000E+037 -8.79000000E+000 +1.35940000E+004 / PLOG / +1.00000000E+000 +1.19000000E+044 -1.01900000E+001 +1.87280000E+004 / PLOG / +1.00000000E+000 +8.49000000E+035 -8.43000000E+000 +1.23560000E+004 / PLOG / +1.00000000E+001 +6.02000000E+043 -9.74000000E+000 +2.05610000E+004 / PLOG / +1.00000000E+001 +3.04000000E+032 -7.01000000E+000 +1.23570000E+004 / PLOG / +1.00000000E+002 +1.42000000E+042 -8.91000000E+000 +2.22350000E+004 / PLOG / +1.00000000E+002 +1.69000000E+027 -5.07000000E+000 +1.16900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R_ADDITIONO !___________________________________________________________________________________________________________ C3H4-P+O<=>C3H3+OH +1.44000000E+015 -8.20000000E-001 +7.67000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.90000000E+011 +2.05000000E-001 +3.14000000E+003 / PLOG / +1.00000000E+000 +7.58000000E+011 +4.80000000E-002 +3.55000000E+003 / PLOG / +1.00000000E+001 +2.40000000E+012 -6.60000000E-002 +5.02000000E+003 / PLOG / +3.00000000E+001 +1.44000000E+015 -8.20000000E-001 +7.67000000E+003 / C3H4-P+O<=>C2H3+HCO +2.40000000E+013 -2.19000000E-001 +4.26000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.20000000E+012 +9.00000000E-002 +1.77000000E+003 / PLOG / +1.00000000E+000 +2.40000000E+012 -1.20000000E-002 +1.95000000E+003 / PLOG / +1.00000000E+001 +1.20000000E+012 +1.29000000E-001 +2.83000000E+003 / PLOG / +3.00000000E+001 +2.40000000E+013 -2.19000000E-001 +4.26000000E+003 / C3H4-P+O<=>C2H4+CO +1.51000000E+012 +1.35000000E-001 +2.50000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +2.09000000E+014 -5.43000000E-001 +2.17000000E+003 / PLOG / +1.00000000E+000 +2.95000000E+014 -5.87000000E-001 +2.22000000E+003 / PLOG / +1.00000000E+001 +9.54000000E+013 -4.27000000E-001 +2.37000000E+003 / PLOG / +3.00000000E+001 +1.51000000E+012 +1.35000000E-001 +2.50000000E+003 / C3H4-P+O=>C2H2+CO+H2 +4.78000000E+019 -2.51000000E+000 +5.95000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +8.11000000E+022 -3.54000000E+000 +5.00000000E+003 / PLOG / +1.00000000E+000 +8.45000000E+022 -3.54000000E+000 +5.02000000E+003 / PLOG / +1.00000000E+001 +5.37000000E+021 -3.13000000E+000 +5.72000000E+003 / PLOG / +3.00000000E+001 +4.78000000E+019 -2.51000000E+000 +5.95000000E+003 / C3H4-P+O<=>CH3+HCCO +6.02000000E+008 +1.26000000E+000 +1.63000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.20000000E+010 +8.87000000E-001 +2.23000000E+003 / PLOG / +1.00000000E+000 +1.20000000E+010 +9.01000000E-001 +2.17000000E+003 / PLOG / +1.00000000E+001 +9.54000000E+009 +9.36000000E-001 +2.15000000E+003 / PLOG / +3.00000000E+001 +6.02000000E+008 +1.26000000E+000 +1.63000000E+003 / C3H4-P+O<=>C2H3CHO +3.16000000E+031 -6.00000000E+000 +7.71000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E+000 +4.78000000E+044 -1.11000000E+001 +1.18000000E+004 / PLOG / +1.00000000E+001 +8.91000000E+032 -6.69000000E+000 +7.51000000E+003 / PLOG / +3.00000000E+001 +3.16000000E+031 -6.00000000E+000 +7.71000000E+003 / C3H4-P+O<=>CH3CHCO +1.17000000E+029 -5.29000000E+000 +6.90000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E+000 +5.01000000E+029 -6.21000000E+000 +6.32000000E+003 / PLOG / +1.00000000E+001 +4.78000000E+035 -7.52000000E+000 +8.28000000E+003 / PLOG / +3.00000000E+001 +1.17000000E+029 -5.29000000E+000 +6.90000000E+003 / C3H4-P+O<=>CH3CCO+H 3.162E-14 0.803 2850!\Author: SP !\Ref: Gimondi, Cavallotti, Vanuzzo, Balucani, Casavecchia, J. Phys. Chem. A 2016, 120, 4619-4633 !\Comment: WARNING !C3H4-P+O=>C2H3+CO+H 3.162E-14 0.803 2850! PLOG / +1.00000000E-001 +3.80000000E+010 +7.12000000E-001 +2.89000000E+003 / PLOG / +1.00000000E+000 +1.90000000E+010 +8.03000000E-001 +2.85000000E+003 / PLOG / +1.00000000E+001 +3.02000000E+010 +7.73000000E-001 +3.33000000E+003 / PLOG / +3.00000000E+001 +6.02000000E+009 +9.96000000E-001 +3.57000000E+003 / C3H4-P+O<=>C3H3O+H +3.80000000E+008 +1.26000000E+000 +5.22000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +7.58000000E+006 +1.71000000E+000 +2.95000000E+003 / PLOG / +1.00000000E+000 +1.90000000E+006 +1.89000000E+000 +2.74000000E+003 / PLOG / +1.00000000E+001 +6.02000000E+006 +1.75000000E+000 +3.49000000E+003 / PLOG / +3.00000000E+001 +3.80000000E+008 +1.26000000E+000 +5.22000000E+003 / C3H4-P+O<=>C2H3CO+H +3.02000000E+006 +1.81000000E+000 +4.31000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.51000000E+008 +1.30000000E+000 +4.02000000E+003 / PLOG / +1.00000000E+000 +1.51000000E+005 +2.16000000E+000 +2.34000000E+003 / PLOG / +1.00000000E+001 +1.20000000E+006 +1.92000000E+000 +3.31000000E+003 / PLOG / +3.00000000E+001 +3.02000000E+006 +1.81000000E+000 +4.31000000E+003 / C3H4-A+O<=>C3H3+OH +5.24000000E+011 +7.00000000E-001 +5.88000000E+003 !\Author: SP !\Ref: LLNL !\Comment: OLD RATE IN ARAMCO2.0 IS MIGHT HIGHER THAN C4H8-1+C3H5-A C3H4-A+O=C2H4+CO +6.24000000E+006 +2.05000000E+000 +1.80000000E+002 !\Author: SP !\Ref: LLNL !\Comment: BASED ON INFROMATION FROM VANUZZO ET AL., AND NGUYEN( J. PHYS. CHEM. A, VOL. 110, NO. 44, 2006) C3H4-A+O<=>CH3CCO+H +2.9580000E+009 +1.2800000E+000 +2.4720000E+003 !\AUTHOR:SP !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT:C2H2+O<=>HCCO+H C2H3+CO(+M)<=>CH3CCO(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: GRI3.0 !\Comment: WARNING LOW / +2.69000000E+028 -3.74000000E+000 +1.93600000E+003 / TROE / +5.75700000E-001 +2.37000000E+002 +1.65200000E+003 +5.06900000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !HCCO+O2=>OH+CO+CO +1.91000000E+011 -2.00000000E-002 +1.02000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>OH+CO+CO CH3CCO+O2=>CH2CO2+CO+H +4.78000000E+012 -1.42000000E-001 +1.15000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>CO2+CO+H CH3CCO+O2=>CH3CO+CO+O +2.18000000E+002 +2.69200000E+000 +3.54100000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>HCO+CO+O CH3CCO+OH<=>CO+CH3COH +1.50000000E+014 -5.75000000E-002 +2.60770000E+002 !\Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: HCCO+OH<=>CO+HCOH C3H4-P+HCO<=>C3H5-A+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO C3H4-A+HCO<=>C3H5-A+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO CH3COH+O2=>CO2+CH3+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O2<=>CO2+CH3OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O=>CO2+H+CH3 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O=>CO+OH+CH3 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+H<=>CH2O+CH3 +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+OH<=>CH3CO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C3H4-A+OH<=>CH2CCH2OH +5.73000000E+032 -5.83000000E+000 +1.27400000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.13000000E+064 -1.73300000E+001 +1.52200000E+004 / PLOG / +9.86900000E-004 +8.44000000E+037 -9.10000000E+000 +4.18000000E+003 / PLOG / +9.86900000E-003 +9.71000000E+054 -1.39100000E+001 +1.31500000E+004 / PLOG / +9.86900000E-003 +1.75000000E+035 -7.98000000E+000 +4.06800000E+003 / PLOG / +9.86900000E-002 +4.59000000E+047 -1.12200000E+001 +1.20700000E+004 / PLOG / +9.86900000E-002 +1.61000000E+035 -7.87000000E+000 +4.35300000E+003 / PLOG / +1.31300000E-001 +2.47000000E+047 -1.10900000E+001 +1.22300000E+004 / PLOG / +1.31300000E-001 +4.59000000E+034 -7.66000000E+000 +4.28800000E+003 / PLOG / +9.86900000E-001 +2.59000000E+044 -9.87000000E+000 +1.29700000E+004 / PLOG / +9.86900000E-001 +4.77000000E+029 -5.88000000E+000 +3.47700000E+003 / PLOG / +9.86900000E+000 +3.26000000E+039 -8.08000000E+000 +1.33600000E+004 / PLOG / +9.86900000E+000 +5.00000000E+022 -3.47000000E+000 +2.10900000E+003 / PLOG / +9.86900000E+001 +5.73000000E+032 -5.83000000E+000 +1.27400000E+004 / PLOG / +9.86900000E+001 +3.60000000E+016 -1.38000000E+000 +7.80200000E+002 / C3H4-A+OH=SC3H4OH +2.76000000E+047 -1.13100000E+001 +1.17800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.87000000E-004 +2.76000000E+047 -1.13100000E+001 +1.17800000E+004 / PLOG / +9.87000000E-004 +4.19000000E+039 -9.60000000E+000 +4.96500000E+003 / !PLOG / 9.87E-03 -3.47E-03 3.740 -12010 / !PLOG / 9.87E-03 8.33E-14 7.260 -14720 / PLOG / 9.87E-03 1.00E+00 3.558 -5421.134 / !fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG / 9.87E-02 2.27E+23 -3.420 4182 / PLOG / 9.87E-02 6.30E-18 -16.980 -101000 / !PLOG / 1.31E-01 -9.09E-06 4.740 -11960 / !PLOG / 1.31E-01 2.05E-16 8.270 -14670 / PLOG / 1.31E-01 1.00E+00 3.813 -3944.392 / !fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG / 9.87E-01 8.67E+22 -3.100 5518 / PLOG / 9.87E-01 5.79E-28 10.400 -22290 / PLOG / 9.87E+00 1.14E+27 -4.050 11210 / PLOG / 9.87E+00 9.63E+19 -2.610 1696 / PLOG / 9.87E+01 9.35E+28 -4.420 16000 / PLOG / 9.87E+01 2.80E+10 0.530 -868 / C3H4-A+OH=CH2CO+CH3 +7.91000000E+012 +3.20000000E-001 +1.99800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.03000000E+022 -3.01000000E+000 +6.34100000E+003 / PLOG / +9.86900000E-004 +8.33000000E+008 +1.01000000E+000 +2.68000000E+001 / PLOG / +9.86900000E-003 +3.46000000E+026 -4.03000000E+000 +1.08600000E+004 / PLOG / +9.86900000E-003 +4.23000000E+007 +1.40000000E+000 +7.65100000E+002 / PLOG / +9.86900000E-002 +4.27000000E+025 -3.56000000E+000 +1.39800000E+004 / PLOG / +9.86900000E-002 +7.90000000E+005 +1.78000000E+000 +1.08200000E+003 / PLOG / +1.31300000E-001 +2.06000000E+025 -3.45000000E+000 +1.43200000E+004 / PLOG / +1.31300000E-001 +3.45000000E+006 +1.55000000E+000 +1.33000000E+003 / PLOG / +9.86900000E-001 +4.07000000E+025 -3.41000000E+000 +1.83700000E+004 / PLOG / +9.86900000E-001 +1.51000000E+004 +2.20000000E+000 +1.75900000E+003 / PLOG / +9.86900000E+000 +4.47000000E+020 -1.90000000E+000 +2.00400000E+004 / PLOG / +9.86900000E+000 +1.29000000E-003 +4.35000000E+000 +1.62500000E+003 / PLOG / +9.86900000E+001 +7.91000000E+012 +3.20000000E-001 +1.99800000E+004 / PLOG / +9.86900000E+001 +3.10000000E-012 +6.76000000E+000 +6.56400000E+002 / CH3C(OH)CH=CH3COCH2 +4.07000000E+051 -1.16600000E+001 +5.00200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.47000000E+001 +0.00000000E+000 +7.21800000E+003 / PLOG / +9.86900000E-004 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-003 +7.41000000E-039 +1.06100000E+001 -2.48000000E+004 / PLOG / +9.86900000E-003 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-002 +1.53000000E+114 -3.29300000E+001 +6.08500000E+004 / PLOG / +9.86900000E-002 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.31300000E-001 +7.46000000E-127 +4.08100000E+001 -3.27200000E+004 / PLOG / +1.31300000E-001 +9.90000000E-161 +2.11000000E+001 -1.54900000E+005 / PLOG / +9.86900000E-001 +4.59000000E+067 -1.77600000E+001 +4.77300000E+004 / PLOG / +9.86900000E-001 +1.70000000E+037 -1.60700000E+001 -9.64000000E+002 / PLOG / +9.86900000E+000 +1.54000000E-102 +2.60700000E+001 -5.50400000E+004 / PLOG / +9.86900000E+000 +1.06000000E+047 -1.09100000E+001 +4.20800000E+004 / PLOG / +9.86900000E+001 +4.07000000E+051 -1.16600000E+001 +5.00200000E+004 / PLOG / +9.86900000E+001 +4.93000000E+026 -4.92000000E+000 +3.22500000E+004 / CH3C(OH)CH=CH2CO+CH3 +6.80000000E+031 -5.55000000E+000 +4.46200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.87000000E-004 +5.73000000E+015 -2.11700000E+000 +2.52176680E+004 / PLOG / +9.87000000E-003 +3.10000000E+024 -4.45000000E+000 +3.04600000E+004 / PLOG / +9.87000000E-003 +4.55000000E+000 -1.00900000E+001 -2.21200000E+004 / PLOG / +9.87000000E-002 +2.19000000E+020 -2.89900000E+000 +3.04920000E+004 / PLOG / +1.31000000E-001 +3.86000000E+019 -2.78000000E+000 +2.98200000E+004 / PLOG / +1.31000000E-001 +3.86000000E+019 -2.78000000E+000 +2.98200000E+004 / PLOG / +9.87000000E-001 +3.88000000E+045 -1.02500000E+001 +4.33400000E+004 / PLOG / +9.87000000E-001 +3.67000000E+021 -3.65000000E+000 +2.98700000E+004 / PLOG / +9.87000000E+000 +1.17000000E+041 -8.56000000E+000 +4.47100000E+004 / PLOG / +9.87000000E+000 +5.81000000E+015 -1.66000000E+000 +2.99400000E+004 / PLOG / +9.87000000E+001 +6.80000000E+031 -5.55000000E+000 +4.46200000E+004 / PLOG / +9.87000000E+001 +2.31000000E+005 +1.67000000E+000 +2.83600000E+004 / SC3H4OH<=>CH2CO+CH3 +1.05000000E+030 -4.78000000E+000 +6.48100000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.59000000E+045 -1.03100000E+001 +5.80400000E+004 / PLOG / +9.86900000E-004 +4.37000000E+015 -2.01000000E+000 +4.16000000E+004 / PLOG / +9.86900000E-003 +4.18000000E+040 -8.69000000E+000 +5.80500000E+004 / PLOG / +9.86900000E-003 +4.22000000E+016 -2.03000000E+000 +4.36700000E+004 / PLOG / +9.86900000E-002 +8.86000000E+032 -6.22000000E+000 +5.60400000E+004 / PLOG / +9.86900000E-002 +1.02000000E+017 -1.97000000E+000 +4.54200000E+004 / PLOG / +1.31300000E-001 +3.91000000E+031 -5.80000000E+000 +5.55500000E+004 / PLOG / +1.31300000E-001 +4.20000000E+016 -1.84000000E+000 +4.54600000E+004 / PLOG / +9.86900000E-001 +2.66000000E+031 -5.60000000E+000 +5.73200000E+004 / PLOG / +9.86900000E-001 +2.97000000E+015 -1.48000000E+000 +4.62500000E+004 / PLOG / +9.86900000E+000 +4.36000000E+031 -5.46000000E+000 +6.08700000E+004 / PLOG / +9.86900000E+000 +2.66000000E+010 +9.00000000E-002 +4.60200000E+004 / PLOG / +9.86900000E+001 +1.05000000E+030 -4.78000000E+000 +6.48100000E+004 / PLOG / +9.86900000E+001 +1.65000000E+004 +2.01000000E+000 +4.54300000E+004 / C3H4-P+OH=PC3H4OH-2 +3.05000000E+038 -7.55000000E+000 +1.51600000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +4.45000000E+058 -1.54600000E+001 +1.40000000E+004 / PLOG / +9.86900000E-004 +5.00000000E+038 -9.39000000E+000 +4.92600000E+003 / PLOG / +9.86900000E-003 +1.19000000E+051 -1.26900000E+001 +1.20800000E+004 / PLOG / +9.86900000E-003 +3.16000000E+040 -9.81000000E+000 +5.70400000E+003 / PLOG / +9.86900000E-002 +1.31000000E+050 -1.20200000E+001 +1.32600000E+004 / PLOG / +9.86900000E-002 +9.98000000E+037 -8.76000000E+000 +5.70900000E+003 / PLOG / +1.31300000E-001 +9.00000000E+049 -1.19200000E+001 +1.34200000E+004 / PLOG / +1.31300000E-001 +3.58000000E+037 -8.59000000E+000 +5.67100000E+003 / PLOG / +9.86900000E-001 +5.36000000E+047 -1.09300000E+001 +1.42800000E+004 / PLOG / +9.86900000E-001 +3.15000000E+033 -7.11000000E+000 +5.10100000E+003 / PLOG / +9.86900000E+000 +9.76000000E+043 -9.47000000E+000 +1.50700000E+004 / PLOG / +9.86900000E+000 +1.03000000E+027 -4.84000000E+000 +3.90200000E+003 / PLOG / +9.86900000E+001 +3.05000000E+038 -7.55000000E+000 +1.51600000E+004 / PLOG / +9.86900000E+001 +5.51000000E+020 -2.69000000E+000 +2.61700000E+003 / C3H4-P+OH=CH3C(OH)CH +3.78000000E+034 -6.46000000E+000 +1.47500000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +2.72000000E+056 -1.48400000E+001 +1.39500000E+004 / PLOG / +9.86900000E-004 +1.45000000E+037 -9.01000000E+000 +5.01600000E+003 / PLOG / +9.86900000E-003 +3.08000000E+050 -1.25500000E+001 +1.28600000E+004 / PLOG / +9.86900000E-003 +7.76000000E+038 -9.39000000E+000 +5.85900000E+003 / PLOG / +9.86900000E-002 +9.42000000E+048 -1.17000000E+001 +1.39900000E+004 / PLOG / +9.86900000E-002 +4.15000000E+035 -8.10000000E+000 +5.64600000E+003 / PLOG / +1.31300000E-001 +4.82000000E+048 -1.15600000E+001 +1.41200000E+004 / PLOG / +1.31300000E-001 +1.06000000E+035 -7.88000000E+000 +5.56500000E+003 / PLOG / +9.86900000E-001 +5.38000000E+045 -1.03600000E+001 +1.48100000E+004 / PLOG / +9.86900000E-001 +3.81000000E+029 -5.96000000E+000 +4.62900000E+003 / PLOG / +9.86900000E+000 +5.69000000E+039 -8.25000000E+000 +1.45100000E+004 / PLOG / +9.86900000E+000 +6.09000000E+024 -4.28000000E+000 +3.73400000E+003 / PLOG / +9.86900000E+001 +3.78000000E+034 -6.46000000E+000 +1.47500000E+004 / PLOG / +9.86900000E+001 +9.42000000E+016 -1.62000000E+000 +2.07300000E+003 / C3H4-P+OH=CH2CO+CH3 +1.60000000E+023 -2.80000000E+000 +2.08200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +2.66000000E+019 -2.65000000E+000 +3.16800000E+003 / PLOG / +9.86900000E-004 +5.97000000E+005 +1.79000000E+000 +3.03000000E+001 / PLOG / +9.86900000E-003 +2.65000000E+023 -3.76000000E+000 +6.00100000E+003 / PLOG / +9.86900000E-003 +1.77000000E+006 +1.67000000E+000 +6.51600000E+002 / PLOG / +9.86900000E-002 +1.07000000E+026 -4.36000000E+000 +9.18600000E+003 / PLOG / +9.86900000E-002 +8.17000000E+006 +1.51000000E+000 +1.90000000E+003 / PLOG / +1.31300000E-001 +1.25000000E+026 -4.35000000E+000 +9.55200000E+003 / PLOG / +1.31300000E-001 +8.40000000E+006 +1.50000000E+000 +2.05500000E+003 / PLOG / +9.86900000E-001 +4.07000000E+026 -4.29000000E+000 +1.25600000E+004 / PLOG / +9.86900000E-001 +4.68000000E+006 +1.60000000E+000 +3.21600000E+003 / PLOG / +9.86900000E+000 +1.62000000E+025 -3.63000000E+000 +1.60000000E+004 / PLOG / +9.86900000E+000 +2.58000000E+004 +2.24000000E+000 +4.38100000E+003 / PLOG / +9.86900000E+001 +1.60000000E+023 -2.80000000E+000 +2.08200000E+004 / PLOG / +9.86900000E+001 +2.47000000E+002 +2.59000000E+000 +5.44700000E+003 / !CH3CHCHO+H2<=>C2H5CHO+H +2.16000000E+005 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: PC3H4OH-1PC3H4OH-2\PC3H4OH-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ PC3H4OH-1<=>PC3H4OH-2 +2.65000000E+036 -8.86000000E+000 +5.10190000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ PC3H4OH-1<=>CH3CHCO+H +5.69000000E+052 -1.33800000E+001 +4.50490000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ PC3H4OH-1+O2<=>CH3CHCO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING CH2CHCHOH+O2<=>C2H3CHO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: PC3H4OH-1PC3H4OH-2\PC3H4OH-3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3<=>C3H2C+H +4.70000000E+020 -1.96000000E+000 +9.03200000E+004 !\Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_ PLOG / +1.00000000E-003 +4.40000000E+042 -9.05000000E+000 +9.62800000E+004 / PLOG / +3.00000000E-003 +3.82000000E+041 -8.61000000E+000 +9.64800000E+004 / PLOG / +1.00000000E-002 +9.71000000E+039 -8.03000000E+000 +9.64600000E+004 / PLOG / +3.00000000E-002 +1.33000000E+038 -7.39000000E+000 +9.61500000E+004 / PLOG / +1.00000000E-001 +4.77000000E+035 -6.59000000E+000 +9.54900000E+004 / PLOG / +3.00000000E-001 +1.37000000E+033 -5.79000000E+000 +9.46000000E+004 / PLOG / +1.00000000E+000 +1.33000000E+030 -4.87000000E+000 +9.34100000E+004 / PLOG / +3.00000000E+000 +2.07000000E+027 -4.01000000E+000 +9.22100000E+004 / PLOG / +1.00000000E+001 +2.49000000E+024 -3.13000000E+000 +9.09500000E+004 / PLOG / +3.00000000E+001 +2.15000000E+022 -2.49000000E+000 +9.02900000E+004 / PLOG / +1.00000000E+002 +4.70000000E+020 -1.96000000E+000 +9.03200000E+004 / C3H3<=>C3H2+H +3.38000000E+027 -3.33000000E+000 +1.04500000E+005 !\Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_ PLOG / +1.00000000E-003 +2.10000000E+037 -7.68000000E+000 +1.05400000E+005 / PLOG / +3.00000000E-003 +3.94000000E+039 -8.14000000E+000 +1.05700000E+005 / PLOG / +1.00000000E-002 +5.43000000E+041 -8.53000000E+000 +1.06600000E+005 / PLOG / +3.00000000E-002 +6.97000000E+042 -8.65000000E+000 +1.07600000E+005 / PLOG / +1.00000000E-001 +1.19000000E+043 -8.52000000E+000 +1.08400000E+005 / PLOG / +3.00000000E-001 +2.69000000E+042 -8.18000000E+000 +1.08900000E+005 / PLOG / +1.00000000E+000 +6.46000000E+040 -7.55000000E+000 +1.08900000E+005 / PLOG / +3.00000000E+000 +3.49000000E+038 -6.78000000E+000 +1.08500000E+005 / PLOG / +1.00000000E+001 +1.70000000E+035 -5.71000000E+000 +1.07600000E+005 / PLOG / +3.00000000E+001 +4.43000000E+031 -4.59000000E+000 +1.06200000E+005 / PLOG / +1.00000000E+002 +3.38000000E+027 -3.33000000E+000 +1.04500000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+O<=>CH2O+C2H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H3+O<=>C2HCHO+H +1.40000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: KUKKADAPU1@LLNL.GOV, BASED ON RECOMMENDATION FROM SLAGLE ET AL., PROCI 23(1991), 115-121 !\Comment: WARNING C3H3+HCO<=>C3H4-A+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H3+HCO<=>C3H4-P+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C2H5+C2H<=>C3H3+CH3 +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W.; HAMPSON, R.F., J. PHYS. CHEM. REF. DATA 15, 1087(1986) !\Comment: WARNING C3H3+O2<=>CH2CO+HCO +1.70000000E+005 +1.70000000E+000 +1.50000000E+003 !\Author: SP !\Ref: DAVID K. HAHN,FARADAY DISCUSS., 2002, 119, 79-100 !\Comment: WARNING C3H3+CH<=>C4H3-N+H +7.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: JAM !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+HO2<=>C3H3O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H3+HO2<=>C2HCHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C3H3O=>C2HCHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: SP !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / C2HCHO<=>C2H2+CO +2.51000000E+014 +0.00000000E+000 +6.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H+HCO<=>C2HCHO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2HCHO+OH=>H2O+CO+C2H +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+O=>OH+CO+C2H +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+HO2=>H2O2+CO+C2H +9.40000000E+003 +2.70000000E+000 +1.15200000E+004 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+O2=>HO2+CO+C2H +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: SP !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+H<=>C3H2+H2 +2.14000000E+005 +2.52000000E+000 +7.45300000E+003 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692. !\Comment: WARNING C3H3+H<=>C3H2(S)+H2 +3.31100000E+013 +1.95000000E-001 +1.75790000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +2.95100000E+009 +1.28000000E+000 +1.34740000E+004 / PLOG / +1.00000000E+000 +1.09700000E+010 +1.13000000E+000 +1.39290000E+004 / PLOG / +1.00000000E+001 +3.31100000E+013 +1.95000000E-001 +1.75790000E+004 / C3H3+H<=>H2CCC(S)+H2 +1.00000000E+018 -1.23000000E+000 +1.51110000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +2.69200000E+009 +1.05000000E+000 +5.37100000E+003 / PLOG / +1.00000000E+000 +2.88400000E+013 -3.00000000E-002 +9.44800000E+003 / PLOG / +1.00000000E+001 +1.00000000E+018 -1.23000000E+000 +1.51110000E+004 / C3H3+H<=>C3H2C+H2 +7.24400000E+009 +6.06000000E-001 +1.83560000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +1.07200000E+007 +1.37000000E+000 +1.55570000E+004 / PLOG / +1.00000000E+000 +1.34900000E+007 +1.34000000E+000 +1.55600000E+004 / PLOG / +1.00000000E+001 +7.24400000E+009 +6.06000000E-001 +1.83560000E+004 / C3H2C+O2<=>C2H2+CO2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+OH<=>C2H3+HCO +2.29000000E+036 -6.25000000E+000 +2.41000000E+004 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +1.07088000E+019 -1.65000000E+000 +4.47000000E+003 / PLOG / +1.00000000E+000 +1.09582000E+019 -1.65000000E+000 +4.62800000E+003 / PLOG / +1.00000000E+001 +4.56815000E+025 -3.41000000E+000 +1.20900000E+004 / PLOG / +3.00000000E+001 +2.29000000E+036 -6.25000000E+000 +2.41000000E+004 / C3H3+OH=>H2+C2H2+CO +5.49000000E+018 -1.80000000E+000 +2.75700000E+003 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +9.77000000E+017 -1.60000000E+000 +1.85000000E+003 / PLOG / +1.00000000E+000 +1.51000000E+020 -2.20000000E+000 +3.99200000E+003 / PLOG / +1.00000000E+001 +1.78000000E+029 -4.61000000E+000 +1.39310000E+004 / PLOG / +3.00000000E+001 +5.49000000E+018 -1.80000000E+000 +2.75700000E+003 / C3H3+OH<=>C2H4+CO +1.77722000E+035 -6.86000000E+000 +6.22500000E+003 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +1.25817000E+023 -3.46000000E+000 +3.95000000E+002 / PLOG / +1.00000000E+000 +3.30934000E+029 -5.24000000E+000 +5.05100000E+003 / PLOG / +1.00000000E+001 +3.79963000E+013 -1.01000000E+000 -1.41600000E+004 / PLOG / +3.00000000E+001 +1.77722000E+035 -6.86000000E+000 +6.22500000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C3H3+C3H3=C6H6 +1.95000000E+050 -1.10000000E+001 +2.03000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +6.50000000E+068 -1.67000000E+001 +2.79000000E+004 / PLOG / +3.95000000E-002 +3.52000000E+039 -8.82000000E+000 +7.05000000E+003 / PLOG / +1.00000000E+000 +1.58000000E+055 -1.26000000E+001 +2.23000000E+004 / PLOG / +1.00000000E+001 +1.95000000E+050 -1.10000000E+001 +2.03000000E+004 / C3H3+C3H3=C6H5+H +1.84000000E+026 -3.88000000E+000 +2.90000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +7.90000000E+053 -1.19000000E+001 +2.90000000E+004 / PLOG / +3.95000000E-002 +6.90000000E+033 -6.72000000E+000 +1.38000000E+004 / PLOG / +1.00000000E+000 +8.50000000E+047 -9.98000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+001 +1.84000000E+026 -3.88000000E+000 +2.90000000E+004 / C3H3+C3H3=FULVENE +2.81000000E+060 -1.39000000E+001 +2.71000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +1.17000000E+069 -1.70000000E+001 +2.59000000E+004 / PLOG / +3.95000000E-002 +8.60000000E+043 -1.03000000E+001 +7.99000000E+003 / PLOG / +1.00000000E+000 +2.75000000E+062 -1.47000000E+001 +2.56000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+035 -7.37000000E+000 +5.96000000E+003 / PLOG / +1.00000000E+001 +2.81000000E+060 -1.39000000E+001 +2.71000000E+004 / PLOG / +1.00000000E+001 +3.98000000E+029 -5.50000000E+000 +4.67000000E+003 / C3H3+C3H5-A=>FULVENE+H+H +4.44000000E+023 -3.36000000E+000 +1.82000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.14000000E+045 -9.66000000E+000 +1.97000000E+004 / PLOG / +3.95000000E-002 +2.29000000E+043 -9.12000000E+000 +2.05000000E+004 / PLOG / +1.00000000E+000 +1.89000000E+038 -7.53000000E+000 +2.39000000E+004 / PLOG / +1.00000000E+001 +4.44000000E+023 -3.36000000E+000 +1.82000000E+004 / C3H3+C3H3=C4H5-2C2H +5.30000000E+060 -1.40000000E+001 +2.81000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +4.16000000E+071 -1.76000000E+001 +2.93000000E+004 / PLOG / +3.95000000E-002 +4.36000000E+040 -9.17000000E+000 +7.57000000E+003 / PLOG / +1.00000000E+000 +3.16000000E+059 -1.38000000E+001 +2.50000000E+004 / PLOG / +1.00000000E+000 +1.28000000E+032 -6.35000000E+000 +5.43000000E+003 / PLOG / +1.00000000E+001 +5.30000000E+060 -1.40000000E+001 +2.81000000E+004 / PLOG / +1.00000000E+001 +1.60000000E+028 -5.04000000E+000 +4.52000000E+003 / C4H5-2C2H=FULVENE +4.90000000E+026 -4.14000000E+000 +6.54000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +5.75000000E+076 -1.87000000E+001 +9.55000000E+004 / PLOG / +1.00000000E+000 +2.34000000E+056 -1.26000000E+001 +8.64000000E+004 / PLOG / +1.00000000E+001 +4.90000000E+026 -4.14000000E+000 +6.54000000E+004 / C3H3+C3H5-A=CHCCH2CH2CHCH2 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-002 +2.11000000E+068 -1.67000000E+001 +2.58000000E+004 / PLOG / +1.30000000E-002 +3.95000000E+032 -6.69000000E+000 +3.85000000E+003 / PLOG / +3.90000000E-002 +4.66000000E+065 -1.58000000E+001 +2.60000000E+004 / PLOG / +3.90000000E-002 +3.53000000E+030 -5.98000000E+000 +3.46000000E+003 / PLOG / +1.00000000E+000 +1.60000000E+025 -4.15000000E+000 +2.36000000E+003 / PLOG / +1.00000000E+000 +3.27000000E+055 -1.24000000E+001 +2.49000000E+004 / PLOG / +1.00000000E+001 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 / PLOG / +1.00000000E+002 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 / C3H3+C3H5-A=CH2CCHCH2CHCH2 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-002 +1.96000000E+065 -1.59000000E+001 +2.27000000E+004 / PLOG / +1.30000000E-002 +1.46000000E+035 -7.48000000E+000 +4.28000000E+003 / PLOG / +3.90000000E-002 +1.42000000E+064 -1.54000000E+001 +2.35000000E+004 / PLOG / +3.90000000E-002 +8.55000000E+032 -6.69000000E+000 +3.88000000E+003 / PLOG / +1.00000000E+000 +2.30000000E+027 -4.78000000E+000 +2.76000000E+003 / PLOG / +1.00000000E+000 +3.63000000E+056 -1.28000000E+001 +2.38000000E+004 / PLOG / +1.00000000E+001 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 / PLOG / +1.00000000E+002 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 / CHCCH2CH2CHCH2=CH2CCHCH2CHCH2 +4.68000000E+016 -1.70000000E+000 +3.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.60000000E+043 -9.68000000E+000 +4.98000000E+004 / PLOG / +3.95000000E-002 +3.04000000E+040 -8.82000000E+000 +4.91000000E+004 / PLOG / +1.00000000E+000 +1.25000000E+032 -6.24000000E+000 +4.58000000E+004 / PLOG / +1.00000000E+001 +4.22000000E+024 -4.02000000E+000 +4.21000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+016 -1.70000000E+000 +3.77000000E+004 / CH2CCHCH2CHCH2=>FULVENE+H+H +5.30000000E+021 -3.01000000E+000 +4.90000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +3.41000000E+037 -8.05000000E+000 +5.10000000E+004 / PLOG / +3.95000000E-002 +3.19000000E+036 -7.68000000E+000 +5.13000000E+004 / PLOG / +1.00000000E+000 +3.20000000E+032 -6.31000000E+000 +5.16000000E+004 / PLOG / +1.00000000E+001 +2.20000000E+006 -4.45000000E+000 +4.94000000E+004 / PLOG / +1.00000000E+002 +5.30000000E+021 -3.01000000E+000 +4.90000000E+004 / CHCCH2CH2CHCH2=>FULVENE+H+H +3.13000000E+022 -3.51000000E+000 +6.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +3.72000000E+075 -1.97000000E+001 +8.35000000E+004 / PLOG / +3.95000000E-002 +5.22000000E+084 -2.12000000E+001 +9.32000000E+004 / PLOG / +1.00000000E+000 +4.34000000E+083 -2.06000000E+001 +1.02000000E+005 / PLOG / +1.00000000E+001 +9.08000000E+070 -1.69000000E+001 +9.99000000E+004 / PLOG / +1.00000000E+002 +3.13000000E+022 -3.51000000E+000 +6.50000000E+004 / C4H5-2C2H=C6H6 +2.82000000E+051 -1.06800000E+001 +1.06950000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +6.76000000E+098 -2.45800000E+001 +1.22310000E+005 / PLOG / +1.00000000E+000 +1.62000000E+053 -1.13400000E+001 +1.00210000E+005 / PLOG / +1.00000000E+001 +2.82000000E+051 -1.06800000E+001 +1.06950000E+005 / C4H5-2C2H=C6H5+H +3.09000000E+043 -7.92800000E+000 +1.18650000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.69000000E+084 -2.01400000E+001 +1.21900000E+005 / PLOG / +1.00000000E+000 +4.17000000E+077 -1.76800000E+001 +1.33520000E+005 / PLOG / +1.00000000E+001 +3.09000000E+043 -7.92800000E+000 +1.18650000E+005 / !C3H3+C3H4-A<=>C6H6+H +1.40000000E+012 +0.00000000E+000 +9.99040000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H3+C3H4-A=>FULVENE+H +4.74000000E+011 +2.65000000E-001 +1.35970000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +3.02000000E+006 +4.19000000E-001 +2.50000000E+003 / PLOG / +1.00000000E-002 +5.18000000E+018 -2.74500000E+000 +1.05470000E+004 / PLOG / +1.00000000E-001 +5.00000000E+022 -3.50000000E+000 +1.51630000E+004 / PLOG / +1.00000000E+000 +1.64000000E+021 -2.72700000E+000 +1.69390000E+004 / PLOG / +1.00000000E+001 +7.50000000E+016 -1.25600000E+000 +1.63620000E+004 / PLOG / +1.00000000E+002 +4.74000000E+011 +2.65000000E-001 +1.35970000E+004 / C3H3+C3H4-P=>H+FULVENE 1.00E+00 0 0 !!!!KUKKADAPU1@LLNL.GOV FROM WANG ET AL., CNF,176(2017), 23-37 PLOG / 1.00E-03 2.48E+31 -6.053 19361 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 19% @2006K PLOG / 1.00E-03 1.46E+30 -5.74 20758 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @2006K PLOG / 1.00E-03 4.79E+33 -6.656 22236 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 18% @2006K PLOG / 1.00E-02 1.16E+35 -7.125 21430 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 29% @2006K PLOG / 1.00E-02 1.44E+33 -6.627 22316 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 29% @2006K PLOG / 1.00E-02 5.08E+35 -7.261 23244 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 26% @2006K PLOG / 1.00E-01 2.04E+41 -8.813 27260 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 6%, MAX = 31% @2006K PLOG / 1.00E-01 5.78E+39 -8.426 28146 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 33% @2006K PLOG / 1.00E-01 4.74E+43 -9.452 29925 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 35% @2006K PLOG / 1.00E+00 7.44E+46 -10.229 34917 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 3%, MAX = 18% @2006K PLOG / 1.00E+00 1.23E+46 -10.068 36047 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 23% @2006K PLOG / 1.00E+00 1.22E+52 -11.686 39215 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 29% @2006K PLOG / 1.00E+01 1.05E+49 -10.643 42746 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 6%, MAX = 24% @550K PLOG / 1.00E+01 5.47E+48 -10.622 44077 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @550K PLOG / 1.00E+01 1.02E+56 -12.592 48363 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 21% @550K PLOG / 1.00E+02 5.98E+45 -9.545 49505 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 20%, MAX = 83% @550K PLOG / 1.00E+02 2.07E+45 -9.458 50839 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 18%, MAX = 74% @550K PLOG / 1.00E+02 1.80E+52 -11.31 55571 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 20%, MAX = 97% @550K !=========================================================================================================== !\ENDSUBSPECIES: C3H3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H2(S)+M<=>C3H2+M +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H2(S)+H<=>H2CCC(S)+H +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2CCC(S)+O2<=>CO2+C2H2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H2+O=>CO+H+C2H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: KUKKADAPU1@LLNL.GOV,FROM ANL MODEL !\Comment: WARNING C3H2+OH=>C2H2+HCO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING C3H2+OH=>C2H2+H+CO +1.84400000E+023 -2.60000000E+000 +1.57693000E+004 !\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING PLOG / +3.95000000E-002 +5.81500000E+021 -2.20000000E+000 +1.34332000E+004 / PLOG / +1.00000000E+000 +3.53400000E+022 -2.40000000E+000 +1.46827000E+004 / PLOG / +1.00000000E+001 +1.84400000E+023 -2.60000000E+000 +1.57693000E+004 / C3H2+O2=CO2+C2H2 +1.15000000E+006 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H2+O2=>CO2+C2H+H +1.15000000E+006 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H2+O2=>HCCO+CO+H +2.50000000E+005 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C3H2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3CHCO+OH<=>C2H5+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CHCO+OH<=>SC2H4OH+CO +2.00000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH3CHCO+H<=>C2H5+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH3CHCO+O<=>CH3CHO+CO +3.20000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3CHCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H4-AC3H4-P !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NC3H7OH(+M)<=>C3H6+H2O(+M) +3.52000000E+013 +0.00000000E+000 +6.72600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.98800000E+081 -1.85900000E+001 +7.81900000E+004 / TROE / +1.30000000E-001 +1.00000000E+000 +8.93800000E+009 +9.33000000E+009 / NC3H7OH(+M)<=>CH3+PC2H4OH(+M) +8.80600000E+023 -2.11900000E+000 +8.98200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.20400000E+064 -1.33900000E+001 +9.53300000E+004 / TROE / +3.07000000E-001 +1.10980000E+003 +9.33000000E+009 +9.33000000E+009 / NC3H7OH(+M)<=>C2H5+CH2OH(+M) +1.73000000E+026 -2.72000000E+000 +8.62000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.68000000E+089 -2.03600000E+001 +9.94000000E+004 / TROE / +5.58450000E-003 +3.58000000E+002 +4.93000000E+007 +2.48000000E+003 / NC3H7OH(+M)<=>NC3H7+OH(+M) +5.25700000E+020 -1.33900000E+000 +9.46300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +8.92000000E+057 -1.17800000E+001 +9.94100000E+004 / TROE / +3.55000000E-001 +9.41950000E+002 +9.92000000E+009 +9.92000000E+009 / NC3H7OH<=>C3H6OH1-3+H +1.83700000E+017 -3.56000000E-001 +1.01200000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>C3H6OH1-2+H +3.52000000E+018 -7.28000000E-001 +1.00400000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>C3H6OH1-1+H +1.77800000E+016 -1.73000000E-001 +9.53100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>NC3H7O+H +7.02900000E+014 +7.40000000E-002 +1.04900000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ NC3H7OH+O2<=>C3H6OH1-1+HO2 +2.00000000E+013 +0.00000000E+000 +4.94600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-1+H2 +1.79000000E+005 +2.53000000E+000 +3.42000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-1+H2O +5.56000000E+010 +5.00000000E-001 -3.80000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-1+OH +1.45000000E+005 +2.47000000E+000 +8.76000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-1+H2O2 +6.00000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-1+CH3O2H +6.00000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-1+CH4 +1.99300000E+001 +3.37000000E+000 +7.63400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-1+C2H6 +2.00000000E+011 +0.00000000E+000 +1.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-1+CH2O +1.00000000E+007 +1.90000000E+000 +1.70000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-1+CH3OH +6.00000000E+001 +2.95000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-1+CH3OH +1.50000000E+011 +0.00000000E+000 +4.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O2<=>C3H6OH1-2+HO2 +2.44000000E+012 +2.20000000E-001 +4.97600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-2+H2 +1.11300000E+005 +2.40000000E+000 +2.01000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-2+H2O +5.58800000E+007 +1.61000000E+000 +1.17600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-2+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-2+H2O2 +2.30000000E-003 +3.37000000E+000 +4.66000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-2+CH3O2H +1.56000000E+003 +2.81000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-2+CH4 +8.02000000E+000 +3.23000000E+000 +6.46100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-2+C2H6 +7.66000000E+000 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-2+CH2O +5.16000000E+005 +2.25000000E+000 +1.67600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-2+CH3OH +1.53000000E+001 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-2+CH3OH +3.02000000E+000 +1.80000000E-001 +4.70300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-3+H2 +6.66000000E+005 +2.54000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-3+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-3+OH +9.81000000E+005 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-3+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-3+CH3O2H +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-3+CH4 +4.53000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-3+C2H6 +4.62000000E-001 +3.65000000E+000 +9.14200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-3+CH2O +1.02000000E+005 +2.50000000E+000 +1.84400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-3+CH3OH +1.01000000E+002 +2.95000000E+000 +1.39700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-3+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O2<=>NC3H7O+HO2 +1.00000000E+013 +0.00000000E+000 +4.82000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>NC3H7O+H2 +5.36000000E+004 +2.53000000E+000 +4.40500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>NC3H7O+H2O +1.50000000E+010 +8.00000000E-001 +2.53400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>NC3H7O+OH +1.58000000E+007 +2.00000000E+000 +4.44800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>NC3H7O+H2O2 +2.50000000E+012 +0.00000000E+000 +2.40000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>NC3H7O+CH3O2H +2.50000000E+012 +0.00000000E+000 +2.40000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>NC3H7O+CH4 +2.04000000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>NC3H7O+C2H6 +1.00000000E+011 +0.00000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>NC3H7O+CH2O +3.40000000E+004 +2.50000000E+000 +1.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>NC3H7O+CH3OH +1.20000000E+002 +2.76000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>NC3H7O+CH3OH +2.30000000E+010 +0.00000000E+000 +2.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ NC3H7O<=>C3H6OH1-3 +9.00000000E-005 +4.59000000E+000 +1.14000000E+004 !\Author: SP !\Ref: DAMES, GREEN, INT J CHEM KIN 48.9(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H6OH1-3<=>C2H4+CH2OH +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+022 -4.59000000E+000 +3.02000000E+004 / PLOG / +1.00000000E-001 +1.63000000E+032 -6.80000000E+000 +3.71000000E+004 / PLOG / +1.00000000E+000 +9.29000000E+038 -8.33000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+001 +9.08000000E+042 -9.08000000E+000 +4.86000000E+004 / PLOG / +1.00000000E+002 +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 / C3H6OH1-3<=>C3H5OH+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-3<=>C2H5+CH2O +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+023 -4.84000000E+000 +3.00000000E+004 / PLOG / +1.00000000E-001 +2.88000000E+032 -6.84000000E+000 +3.67000000E+004 / PLOG / +1.00000000E+000 +7.10000000E+041 -9.13000000E+000 +4.48000000E+004 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.86000000E+000 +4.77000000E+004 / PLOG / +1.00000000E+002 +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 / C3H6OH1-3<=>C3H6+OH +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.39000000E+022 -4.80000000E+000 +2.87000000E+004 / PLOG / +1.00000000E-001 +1.81000000E+031 -6.76000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+000 +3.16000000E+037 -8.17000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +8.30000000E+040 -8.78000000E+000 +4.68000000E+004 / PLOG / +1.00000000E+002 +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 / C3H6OH1-3<=>IC3H5OH+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-2<=>H+C3H5OH +1.78000000E+037 -6.92000000E+000 +5.02000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.44000000E-015 +5.91000000E+000 +1.41000000E+004 / PLOG / +1.00000000E-001 +3.95000000E+009 -4.70000000E-001 +2.59000000E+004 / PLOG / +1.00000000E+000 +1.36000000E+028 -5.24000000E+000 +3.83000000E+004 / PLOG / +1.00000000E+001 +2.57000000E+037 -7.39000000E+000 +4.67000000E+004 / PLOG / +1.00000000E+002 +1.78000000E+037 -6.92000000E+000 +5.02000000E+004 / C3H6OH1-3<=>C3H6OH1-2 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.00000000E-004 +1.00000000E+000 +1.00000000E+004 / PLOG / +1.00000000E-001 +1.01000000E+039 -8.34000000E+000 +3.82000000E+004 / PLOG / +1.00000000E+000 +5.67000000E+041 -8.80000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +5.96000000E+040 -8.21000000E+000 +4.37000000E+004 / PLOG / +1.00000000E+002 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 / C3H6OH1-2<=>H+SC3H5OH +6.43000000E+030 -5.32000000E+000 +4.31000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.95000000E-001 +1.90000000E+000 +1.70000000E+004 / PLOG / +5.26000000E-003 +4.17000000E-002 +2.07000000E+000 +1.68000000E+004 / PLOG / +1.00000000E-001 +1.65000000E+018 -2.96000000E+000 +2.80000000E+004 / PLOG / +1.00000000E-001 +7.84000000E+017 -2.89000000E+000 +2.80000000E+004 / PLOG / +1.00000000E+000 +1.79000000E+032 -6.51000000E+000 +3.84000000E+004 / PLOG / +1.00000000E+000 +1.33000000E+032 -6.49000000E+000 +3.85000000E+004 / PLOG / +1.00000000E+001 +4.40000000E+035 -7.05000000E+000 +4.31000000E+004 / PLOG / +1.00000000E+001 +4.52000000E+035 -7.06000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+002 +6.43000000E+030 -5.32000000E+000 +4.31000000E+004 / PLOG / +1.00000000E+002 +7.38000000E+030 -5.34000000E+000 +4.33000000E+004 / C3H6OH1-1<=>C2H3OH+CH3 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +1.00000000E-001 +1.01000000E+039 -8.34000000E+000 +3.82000000E+004 / PLOG / +1.00000000E+000 +5.67000000E+041 -8.80000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +5.96000000E+040 -8.21000000E+000 +4.37000000E+004 / PLOG / +1.00000000E+002 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 / C3H6OH1-1<=>C2H5CHO+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-1<=>C2H5+CH2O +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.39000000E+022 -4.80000000E+000 +2.87000000E+004 / PLOG / +1.00000000E-001 +1.81000000E+031 -6.76000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+000 +3.16000000E+037 -8.17000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +8.30000000E+040 -8.78000000E+000 +4.68000000E+004 / PLOG / +1.00000000E+002 +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 / NC3H7O<=>C2H5CHO+H +2.93000000E+035 -7.31000000E+000 +2.64000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.00000000E-004 +1.00000000E+000 +1.00000000E+004 / PLOG / +1.00000000E-001 +3.14000000E+005 +3.20000000E-001 +1.39000000E+004 / PLOG / +1.00000000E+000 +1.72000000E+019 -3.41000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+001 +1.44000000E+029 -5.92000000E+000 +2.22000000E+004 / PLOG / +1.00000000E+002 +2.93000000E+035 -7.31000000E+000 +2.64000000E+004 / NC3H7O<=>C2H5+CH2O +9.11000000E+023 -3.44000000E+000 +1.77000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.22000000E+032 -7.45000000E+000 +1.70000000E+004 / PLOG / +1.00000000E-001 +1.19000000E+035 -7.95000000E+000 +1.84000000E+004 / PLOG / +1.00000000E+000 +2.46000000E+035 -7.69000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+001 +5.18000000E+031 -6.18000000E+000 +1.91000000E+004 / PLOG / +1.00000000E+002 +9.11000000E+023 -3.44000000E+000 +1.77000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ O2+C3H6OH1-1<=>HO2+C2H5CHO +3.78000000E+020 -2.42900000E+000 +3.09000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E-002 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E-001 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E+000 +5.28000000E+017 -1.63800000E+000 +8.39000000E+002 / PLOG / +1.00000000E+001 +1.54000000E+018 -1.77100000E+000 +1.12000000E+003 / PLOG / +1.00000000E+002 +3.78000000E+020 -2.42900000E+000 +3.09000000E+003 / !C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: RATE BY MATUSHI IS HIGHER O2+C3H6OH1-3=>HO2+C3H5OH +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING O2+NC3H7O<=>HO2+C2H5CHO +1.75000000E+011 +0.00000000E+000 +1.74657300E+003 !\Author: SP !\Ref: ZABARNICK, S.; HEICKLEN, J. THE REACTIONS OF ALKOXY RADICALS WITH O2. II. N-C3H7O RADICALS INT. J. CHEM. KINET. 17, 477(1985), T<=>247 - 361K !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ QC3H5OHPO2<=>C3H4OHOOH1-3-2+HO2 +3.87000000E+007 +1.58000000E+000 +2.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING QC3H5OHPO2<=>C3H4OH1KT2-3+OH +1.75400000E+002 +3.10000000E+000 +1.75000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4OHOOH1-3-2=>CH2CO+CH2OH+OH +2.10000000E+016 +0.00000000E+000 +4.16000000E+004 !\Author: SP !\Ref: MIYOSHI !\Comment: WARNING C3H4OH1KT2-3=>CH2O+OH+CO+CH2OH +1.50000000E+016 +0.00000000E+000 +4.08000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CCH2OH+H<=>C3H5OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H5OH+H<=>CH2CCH2OH+H2 +3.90000000E+005 +2.50000000E+000 +5.82100000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+O2<=>CH2CCH2OH+HO2 +4.00000000E+013 +0.00000000E+000 +6.06900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+OH<=>CH2CCH2OH+H2O +5.06000000E+012 +0.00000000E+000 +5.96000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+CH3<=>CH2CCH2OH+CH4 +2.40000000E+011 +0.00000000E+000 +8.03000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH+H2O2<=>C3H5OH+HO2 +3.01000000E+009 +0.00000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CCH2OH<=>C2H2+CH2OH +2.16300000E+040 -8.31000000E+000 +4.51100000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH<=>CH2O+C2H3 +9.24000000E+010 +8.70000000E-001 +3.04600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING CH2CCH2OH<=>C2H3CHO+H +1.11000000E+011 +4.80000000E-001 +3.67700000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING CH2CCH2OH<=>HCO+C2H4 +9.24000000E+010 +8.70000000E-001 +3.04600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5O+O2<=>C2H3CHO+HO2 +1.00000000E+012 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: ACETALDEHYDE ANALOG !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C3H5OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC3H5OH<=>C2H5CHO +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: WARNING !\Ref: SARATHY ET AL. CNF2012 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTIONLUMPED !___________________________________________________________________________________________________________ SC3H5OH+O2=>C2H3CHO+H+HO2 +3.00000000E+013 +0.00000000E+000 +3.91000000E+004 !\Author: WARNING !\Ref: BILL SEPT 2013 AND WARNING !\Comment: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F SC3H5OH+OH=>C2H3CHO+H+H2O +3.10000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+H=>C2H3CHO+H+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+O=>C2H3CHO+H+OH +1.75000000E+012 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.60000000E+003 +2.60000000E+000 +1.39000000E+004 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.60000000E+003 +2.60000000E+000 +1.39000000E+004 !\Author: WARNING !\Ref: USE HO2 ABSTRACTION RATE CONSTANT !\Comment: WARNING SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.30000000E+010 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: LITERATURE SOURCE UNKNOWN !\Comment: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD SC3H5OH+HO2<=>C2H5CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25?9. !\Comment: WARNING SC3H5OH+HOCHO<=>C2H5CHO+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: WARNING !\Ref: DASILVA, ANGEW. CHEM. 122(2010) 7685?687 !\Comment: WARNING C3H6OH1-1<=>SC3H5OH+H +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+023 -4.84000000E+000 +3.00000000E+004 / PLOG / +5.26000000E-003 +5.96000000E+022 -4.59000000E+000 +3.02000000E+004 / PLOG / +1.00000000E-001 +2.88000000E+032 -6.84000000E+000 +3.67000000E+004 / PLOG / +1.00000000E-001 +1.63000000E+032 -6.80000000E+000 +3.71000000E+004 / PLOG / +1.00000000E+000 +7.10000000E+041 -9.13000000E+000 +4.48000000E+004 / PLOG / +1.00000000E+000 +9.29000000E+038 -8.33000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.86000000E+000 +4.77000000E+004 / PLOG / +1.00000000E+001 +9.08000000E+042 -9.08000000E+000 +4.86000000E+004 / PLOG / +1.00000000E+002 +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 / PLOG / +1.00000000E+002 +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: SC3H5OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H7OH(+M)<=>C3H6+H2O(+M) +5.00000000E+013 +0.00000000E+000 +6.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +4.82060000E+094 -2.24640000E+001 +8.35300000E+004 / TROE / +2.82460000E-004 +3.61970000E+002 +1.28730000E+004 +4.49100000E+003 / IC3H7OH(+M)<=>CH3+SC2H4OH(+M) +1.34500000E+024 -2.27400000E+000 +8.69600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.85200000E+069 -1.48900000E+001 +9.46500000E+004 / TROE / +3.36000000E-001 +7.74500000E+002 +9.68400000E+009 +8.21400000E+009 / IC3H7OH(+M)<=>IC3H7+OH(+M) +6.43000000E+022 -1.87000000E+000 +9.63200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.90000000E+078 -1.75000000E+001 +1.08000000E+005 / TROE / +8.67660000E-005 +2.93410000E+002 +1.97490000E+004 +1.67460000E+003 / H+TC3H6OH<=>IC3H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+C3H6OH2-1<=>IC3H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+IC3H7O<=>IC3H7OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H7OH+O2<=>C3H6OH2-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O2<=>TC3H6OH+HO2 +7.00000000E+012 +0.00000000E+000 +4.37000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>C3H6OH2-1+H2O +1.05400000E+010 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>TC3H6OH+H2O +1.80500000E+003 +2.89000000E+000 -2.61100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>IC3H7O+H2O +5.88000000E+002 +2.82000000E+000 -5.85000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>C3H6OH2-1+H2 +1.44400000E+007 +2.00000000E+000 +6.52600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>TC3H6OH+H2 +3.61000000E+006 +2.00000000E+000 +2.66300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>IC3H7O+H2 +9.45000000E+002 +3.14000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O<=>C3H6OH2-1+OH +1.96000000E+006 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O<=>TC3H6OH+OH +5.13000000E+011 +2.10000000E-001 +4.89000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>C3H6OH2-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>TC3H6OH+CH4 +9.56000000E-004 +4.97000000E+000 +5.71000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>IC3H7O+CH4 +1.02000000E+000 +3.57000000E+000 +8.22000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O<=>C3H6OH2-1+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O<=>TC3H6OH+CH3OH +4.34000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>C3H6OH2-1+H2O2 +1.13000000E-002 +4.52000000E+000 +1.38500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>TC3H6OH+H2O2 +1.25000000E-005 +5.26000000E+000 +7.46800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>IC3H7O+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O2<=>C3H6OH2-1+CH3O2H +1.68000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O2<=>TC3H6OH+CH3O2H +2.80000000E+012 +0.00000000E+000 +1.48600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H6OH2-1<=>C2H3OH+CH3 +2.72000000E+032 -5.66000000E+000 +4.04000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.81000000E+015 -2.39000000E+000 +2.33000000E+004 / PLOG / +1.00000000E-001 +1.72000000E+026 -4.99000000E+000 +3.00000000E+004 / PLOG / +1.00000000E+000 +2.27000000E+033 -6.63000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+001 +2.83000000E+036 -7.14000000E+000 +4.01000000E+004 / PLOG / +1.00000000E+002 +2.72000000E+032 -5.66000000E+000 +4.04000000E+004 / IC3H5OH+H<=>C3H6OH2-1 +6.25000000E+011 +5.10000000E-001 +4.02000000E+003 !\Author: WARNING !\Ref: BASED ON IC4H8+H<=>IC4H9 !\Comment: WARNING TC3H6OH<=>CH3COCH3+H +3.30000000E+029 -4.72000000E+000 +3.97000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +7.83000000E+032 -6.98000000E+000 +3.28000000E+004 / PLOG / +1.00000000E-001 +1.93000000E+038 -8.12000000E+000 +3.80000000E+004 / PLOG / +1.00000000E+000 +1.57000000E+040 -8.34000000E+000 +4.13000000E+004 / PLOG / +1.00000000E+001 +3.01000000E+037 -7.25000000E+000 +4.22000000E+004 / PLOG / +1.00000000E+002 +3.30000000E+029 -4.72000000E+000 +3.97000000E+004 / TC3H6OH<=>IC3H5OH+H +4.81000000E+035 -6.59000000E+000 +4.93000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +7.48000000E+014 -2.41000000E+000 +2.55000000E+004 / PLOG / +1.00000000E-001 +1.91000000E+031 -6.54000000E+000 +3.76000000E+004 / PLOG / +1.00000000E+000 +2.48000000E+038 -8.14000000E+000 +4.44000000E+004 / PLOG / +1.00000000E+001 +1.66000000E+041 -8.53000000E+000 +4.94000000E+004 / PLOG / +1.00000000E+002 +4.81000000E+035 -6.59000000E+000 +4.93000000E+004 / C3H5-T+OH<=>IC3H5OH +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\Comment: WARNING IC3H7O=CH3CHO+CH3 +6.42000000E+027 -4.63000000E+000 +1.84000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.76000000E+031 -7.20000000E+000 +1.64000000E+004 / PLOG / +1.00000000E-001 +1.18000000E+035 -7.97000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+000 +8.10000000E+035 -7.88000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+001 +1.09000000E+034 -6.93000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+002 +6.42000000E+027 -4.63000000E+000 +1.84000000E+004 / IC3H7O=CH3COCH3+H +1.37000000E+034 -7.02000000E+000 +2.28000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +4.26000000E+004 +1.50000000E-001 +8.99000000E+003 / PLOG / +1.00000000E-001 +2.91000000E+014 -2.31000000E+000 +1.30000000E+004 / PLOG / +1.00000000E+000 +9.13000000E+021 -4.18000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+001 +4.64000000E+028 -5.79000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+002 +1.37000000E+034 -7.02000000E+000 +2.28000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IQC3H5OHPJC=>C(OH)CY(COC)+OH +8.62000000E+010 +5.60000000E-001 +9.18400000E+003 !\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING C(OH)CY(COC)+OH=>CH3CHCO+OH+H2O +2.26000000E+003 +2.73000000E+000 -4.68860000E+003 !\Author: SP !\Ref: C4H7OH2O1-2+OH=>H2O+CH3+CH2COHCHO !\Comment: WARNING C(OH)CY(COC)+HO2=>CH3CHCO+OH+H2O2 +1.72000000E+001 +3.46000000E+000 +9.73330000E+003 !\Author: SP !\Ref: C4H7OH2O1-2+HO2=>H2O2+CH3+CH2COHCHO !\Comment: WARNING IQC3H5OHPJC=>IC3H5OH+HO2 +5.46000000E+010 +9.20000000E-001 +1.48810000E+004 !\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING IC3H5OH+OH=SC3H4OH+H2O +2.10000000E+007 +1.77000000E+000 +2.71000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5OH+HO2=SC3H4OH+H2O2 +7.71000000E-002 +4.40000000E+000 +1.35470000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6OH+O2<=>CH3COCH3+HO2 +2.23000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING CHOCOHCH3+OH=>CH3CHCO+OH+H2O +6.13299000E+004 +2.65000000E+000 -4.58640000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3OOH=>CH2CO+H+OH +1.59000000E+020 -1.50000000E+000 +4.28794600E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HO2CH2CHO=>OH+CH2O+HCO +1.59000000E+020 -1.50000000E+000 +4.28794600E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>ALKENE+HO2 !___________________________________________________________________________________________________________ IC3H7O+O2<=>CH3COCH3+HO2 +9.09000000E+009 +0.00000000E+000 +3.90000000E+002 !\Author: WARNING !\Ref: BALLA ET AL., CHEM. PHYSICS, 99, 323(1985) !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3COCH3 !\MECHCOMMENTS: ACETONE HAS NOLOW-TEMPERATURE CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH3<=>CH3CO+CH3 +9.40000000E+028 -3.66900000E+000 +8.90228000E+004 !\Author: WARNING !\Ref: SAXENA ET AL. PROCEEDINGS. 32 123-130(2009) !\Comment: WARNING PLOG / +1.00000000E-002 +2.05000000E+058 -1.27960000E+001 +1.00030100E+005 / PLOG / +1.00000000E-001 +3.30000000E+051 -1.05740000E+001 +9.82212000E+004 / PLOG / +1.00000000E+000 +1.31000000E+042 -7.65700000E+000 +9.46606000E+004 / PLOG / +1.00000000E+001 +2.16000000E+033 -4.98900000E+000 +9.09165000E+004 / PLOG / +1.00000000E+002 +9.40000000E+028 -3.66900000E+000 +8.90228000E+004 / CH3COCH2+H<=>CH3COCH3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WJP !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3COCH3+OH<=>CH3COCH2+H2O +1.25000000E+005 +2.48300000E+000 +4.45000000E+002 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3COCH3+H<=>CH3COCH2+H2 +9.80000000E+005 +2.43000000E+000 +5.16000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH3COCH3+O<=>CH3COCH2+OH +5.13000000E+011 +2.11000000E-001 +4.89000000E+003 !\Author: WARNING !\Ref: FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING CH3COCH3+CH3<=>CH3COCH2+CH4 +3.96000000E+011 +0.00000000E+000 +9.78400000E+003 !\Author: WARNING !\Ref: S. PICHON, COMBUSTION AND FLAME(2009) 156(2) 494?04. !\Comment: WARNING CH3COCH3+CH3O<=>CH3COCH2+CH3OH +4.34000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3COCH3+O2<=>CH3COCH2+HO2 +6.03000000E+013 +0.00000000E+000 +4.85000000E+004 !\Author: WARNING !\Ref: A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\Comment: WARNING CH3COCH3+HO2<=>CH3COCH2+H2O2 +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COCH2=CH2CO+CH3 +7.04000000E+036 -6.61000000E+000 +5.55000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +5.41000000E+058 -1.45400000E+001 +5.56700000E+004 / PLOG / +9.86900000E-004 +1.04000000E+046 -1.11600000E+001 +4.74700000E+004 / PLOG / +9.86900000E-003 +5.78000000E+057 -1.38900000E+001 +5.68800000E+004 / PLOG / +9.86900000E-003 +1.55000000E+042 -9.70000000E+000 +4.71000000E+004 / PLOG / +9.86900000E-002 +4.72000000E+055 -1.29200000E+001 +5.80100000E+004 / PLOG / +9.86900000E-002 +7.49000000E+036 -7.81000000E+000 +4.62200000E+004 / PLOG / +1.31300000E-001 +2.02000000E+055 -1.27700000E+001 +5.81200000E+004 / PLOG / +1.31300000E-001 +1.23000000E+036 -7.53000000E+000 +4.60700000E+004 / PLOG / +9.86900000E-001 +1.28000000E+052 -1.15400000E+001 +5.87500000E+004 / PLOG / +9.86900000E-001 +3.99000000E+030 -5.63000000E+000 +4.50100000E+004 / PLOG / +9.86900000E+000 +1.74000000E+046 -9.54000000E+000 +5.83700000E+004 / PLOG / +9.86900000E+000 +3.96000000E+024 -3.58000000E+000 +4.37400000E+004 / PLOG / +9.86900000E+001 +7.04000000E+036 -6.61000000E+000 +5.55000000E+004 / PLOG / +9.86900000E+001 +3.50000000E+019 -1.89000000E+000 +4.25800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+H<=>CH3+CH3CO +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.48650000E+017 -9.03000000E-001 +3.02350000E+003 / PLOG / +1.00000000E-002 +1.93310000E+017 -9.35000000E-001 +3.11980000E+003 / PLOG / +1.00000000E-001 +2.53580000E+018 -1.24300000E+000 +4.06180000E+003 / PLOG / +1.00000000E+000 +1.92820000E+022 -2.30000000E+000 +7.69270000E+003 / PLOG / +1.00000000E+001 +2.78760000E+025 -3.10000000E+000 +1.24544000E+004 / PLOG / +1.00000000E+002 +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 / !CH2CHO+H<=>H+CH3CO +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING !PLOG / +1.00000000E-003 +3.60192000E+013 +5.13900000E-002 +4.30182000E+003 / !PLOG / +1.00000000E-002 +4.63879000E+013 +2.10100000E-002 +4.39221300E+003 / !PLOG / +1.00000000E-001 +3.37344000E+014 -2.16860000E-001 +5.11319290E+003 / !PLOG / +1.00000000E+000 +9.20824000E+017 -1.15762000E+000 +8.19254000E+003 / !PLOG / +1.00000000E+001 +1.58439000E+022 -2.27331000E+000 +1.32607140E+004 / !PLOG / +1.00000000E+002 +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 / C2H5+CH3CO<=>CH3+CH3COCH2 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+OH<=>CH2CO+CH3OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING CH3COCH2+OH<=>CH2OH+CH3CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+O<=>CH3CO+CH2O +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+HO2=CH3COCH2O+OH +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING CH3COCH2+CH3O2<=>CH3COCH2O+CH3O +1.20500000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WJP !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H3CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+HCO<=>C2H3CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !C2H3CHO+H<=>C2H3CO+H2 +1.34000000E+013 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+H<=>C2H3CO+H2 6.900E+05 2.400 1905 !!\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+O<=>C2H3CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+OH<=>C2H3CO+H2O 3.73E+04 2.600 -2300 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O !DONG 0409!C2H3CHO+O2<=>C2H3CO+HO2 +1.00500000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: TAYLOR ET AL. 1996 !\Comment: WARNING C2H3CHO+O2<=>C2H3CO+HO2 9.000E+12 0.500 4.220E+04 !ANALOGY FROM CH3CHO+O2=CH3CO+HO2 C2H3CHO+HO2<=>C2H3CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C2H3CHO+CH3<=>C2H3CO+CH4 +2.60800000E+006 +1.78000000E+000 +5.91100000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C2H3CHO+C2H3<=>C2H3CO+C2H4 +1.74000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE. !\Comment: WARNING C2H3CHO+CH3O<=>C2H3CO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+CH3O !\Comment: WARNING C2H3CHO+CH3O2<=>C2H3CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H3+CO<=>C2H3CO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H3CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H5COCH2+HO2=>CH2O+OH+C2H5CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ NC3H7COCH2+HO2=>CH2O+OH+NC3H7CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6Y2-1J !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C6Y2-1J+HO2=>CH2O+OH+PC4H9CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6Y2-1J !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CH2CHO+H=C2H5CHO 1.00E+14 0.000 0 !WAGNON1@LLNL.GOV! ESTIMATE C2H5CHO <=> H+CH3CHCHO 1.22E+15 -0.08 91694.40 PLOG / 1.000E-002 1.310E+059 -13.73 110141. / PLOG / 1.000E-001 1.160E+058 -13.09 111963. / PLOG / 1.000E+000 9.590E+053 -11.63 112202. / PLOG / 2.000E+000 9.500E+051 -10.97 111761. / PLOG / 5.000E+000 5.000E+048 -9.94 110699. / PLOG / 1.000E+001 5.470E+045 -9.03 109500. / PLOG / 2.000E+001 2.470E+042 -8.02 107958. / PLOG / 1.000E+002 4.300E+033 -5.44 103294. / !M. Pelucchi,Combust. Flame 162 (2015) 265-286. calculation C2H5CHO(+M) = HCO+C2H5(+M) .1300E+27 -3.000 86405.9!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING LOW/ .2870E+85 -18.600 101060.0/ TROE/ .2491E-02 376.8 6.089 4632./ C2H5CHO(+M) = CH3+CH2CHO(+M) .1160E+26 -2.800 85718.2!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING LOW/ .1260E+88 -19.400 101280.0/ TROE/ .2491E-02 372.5 6.089 5252./ C2H5CHO = H+C2H5CO 9.42E+16 -0.43 89167.0 !\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING PLOG / 1.000E-002 1.560E+063 -14.61 109466. / PLOG / 1.000E-001 9.890E+060 -13.66 110729. / PLOG / 1.000E+000 6.700E+055 -11.91 110241. / PLOG / 2.000E+000 3.260E+053 -11.17 109556. / PLOG / 5.000E+000 7.200E+049 -10.04 108170. / PLOG / 1.000E+001 4.480E+046 -9.07 106742. / PLOG / 2.000E+001 1.300E+043 -8.02 104999. / PLOG / 1.000E+002 1.600E+034 -5.40 100067. / !____________________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !C2H5CHO+H<=>C2H5CO+H2 +4.00000000E+013 +0.00000000E+000 +4.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+H !\Comment: WARNING C2H5CHO+H=C2H5CO+H2 8.460E+05 2.3 1545.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !C2H5CHO+H=CH3CHCHO+H2 1.578E+05 2.6 4993.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !C2H5CHO+H=CH2CH2CHO+H2 5.400E+04 2.9 8157.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+H=CH3CHCHO+H2 2.15E+06 2.29E+00 2.88E+03!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING C2H5CHO+H=CH2CH2CHO+H2 2.63E+05 2.69E+00 6.45E+03 !\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING !C2H5CHO+O<=>C2H5CO+OH +5.00000000E+012 +0.00000000E+000 +1.79000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING C2H5CHO+O = C2H5CO+OH 5.800E+12 0.000 1800.00!\Author: SP !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING C2H5CHO+O = CH3CHCHO+OH 1.444E+11 0.23 2.97E+03!\Author: SP !\Ref:ZHANG ET AL.!\Comment: WARNING C2H5CHO+O = CH2CH2CHO+OH 3.710E+06 2.400 5.505E+03 !\Author: SP !\Ref:ZHANG ET AL.!\Comment: WARNING !C2H5CHO+OH<=>C2H5CO+H2O +3.73E+04 2.600 -2300 !\Author: sp !\Ref: LLNL!\Comment: WARNING !C2H5CHO+OH<=>C2H5CO+H2O +1.385E+13 0.000 218.4 !\Author:sp !\Ref: Carey, Stevens, J. Phys. Chem. A 2016, 120, 1377-1385!\Comment: WARNING !Analogy with CH3CHO !C2H5CHO+OH = C2H5CO+H2O 6.90E+05 2.40E+00 1.91E+03!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: C2H5CHO+OH<=>C2H5CO+H2O 2.80E+12 0.00 -709.0 !CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING C2H5CHO+OH = CH3CHCHO+H2O 2.36E+02 3.15 -3050.045!\Author: SP !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. !C2H5CHO+OH = CH2CH2CHO+H2O 1.35 3.81 -2899.033 !\Author: SP !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. C2H5CHO+OH = CH2CH2CHO+H2O 0.525e+10 0.97 1.590e+03 C2H5CHO+CH3 = C2H5CO+CH4 2.99E+00 3.6 4338!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+CH3 = CH3CHCHO+CH4 6.16E-01 3.6 6581!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+CH3 = CH2CH2CHO+CH4 1.05E-01 4.0 9253!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+HO2<=>CH2CH2CHO+H2O2 4.08E+01 3.59 1.72E+04 C2H5CHO+HO2<=>CH3CHCHO+H2O2 2.02E-01 3.82 9348.83 C2H5CHO+HO2<=>C2H5CO+H2O2 4.10E+04 2.5 10200 !C2H5CHO+O2 = C2H5CO+HO2 9.00E+12 5.00E-01 4.22E+04!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: C2H5CHO+O2 = C2H5CO+HO2 1.20E+05 2.5 37560!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: !M. Pelucchi,Combust. Flame 162 (2015) 265-286. NUI MECH C2H5CHO+C2H5 = C2H5CO+C2H6 7.360E+04 2.00 5917.09 !Analogy with 3-Pentanone, Serinyel et al, J. Phys. Chem. A, Vol. 114, No. 46, 2010 C2H5CHO+C2H5 = CH3CHCHO+C2H6 3.00E+10 0.00 8.60E+03 !Analogy with C3H8+C2H5=NC3H7+C2H6 C2H5CHO+C2H5 = CH2CH2CHO+C2H6 1.00E+011 0.00 10400.0 !Analogy with CH3CHO C2H5CHO+CH3O = C2H5CO+CH3OH 1.69E+05 2.0438 2353.2 DUP C2H5CHO+CH3O = C2H5CO+CH3OH 9.62E+03 2.5005 158.95 DUP !C2H5CHO+CH3O2 = C2H5CO+CH3O2H 0.32179 3.9447 9503.1 !DUP !C2H5CHO+CH3O2 = C2H5CO+CH3O2H 4.99E-06 4.9756 5268.2 !DUP C2H5CHO+C2H5O = C2H5CO+C2H5OH 1.69E+05 2.0438 2353.2 DUP C2H5CHO+C2H5O = C2H5CO+C2H5OH 9.62E+03 2.5005 158.95 DUP !C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 0.32179 3.9447 9503.1 !DUP !C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 4.99E-06 4.9756 5268.2 !DUP C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 1.9158 3.6426 5641.9 DUP C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 9.81E-04 4.3201 2636.1 DUP C2H5CHO+C2H5CO3 = C2H5CO+C2H5CO3H 1.9158 3.6426 5641.9 DUP C2H5CHO+C2H5CO3 = C2H5CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP CH3CHO+C2H5CO3 = CH3CO+C2H5CO3H 1.9158 3.6426 5641.9 DUP CH3CHO+C2H5CO3 = CH3CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP !C2H5O2+C2H5O2=C2H5O+C2H5O+O2 2.18E+10 0.0 45.7 !C2H5O2+C2H5O2=CH3CHO+C2H5OH+O2 5.59E+10 0.0 45.7 !5.59E+10 !C2H5CHO+CH3O=C2H5CO+CH3OH 1.370E+12 0.000 2988.0 ! 10BUR/HAR2864 C2H5CHO+CH3O=CH3CHCHO+CH3OH 1.02E+12 0.0 2979.0 ! Akih C2H5CHO+CH3O=CH2CH2CHO+CH3OH 2.410E+12 0.0 7090.0 ! Akih C2H5CHO+CH3O2=C2H5CO+CH3O2H 3.720E-05 5.000 3.504E+03 ! 10BUR/HAR2864 C2H5CHO+C2H5O2=C2H5O2H+C2H5CO 3.720E-05 5.000 4.804E+03 C2H5CHO+C2H3<=>C2H5CO+C2H4 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+NC3H7<=>C2H5CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+IC3H7<=>C2H5CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING CH3CHCHO+HO2=>CO+CH3CHO+H2O 1.00E+13 0.0 0.0!CH2CHO+HO2=>CO+CH2O+H2O CH3CHCHO+HO2=>HCO+CH3CHO+OH 1.00E+13 0.0 0.0!CH2CHO+HO2=>HCO+CH2O+OH !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H5CO<=>C2H5+CO +2.80000000E+012 +0.00000000E+000 +1.31500000E+004 !\Author: SP\ REF !\Ref: WARNING !\Comment: WARNING PLOG / +9.86900000E-004 +2.71000000E+004 +2.24000000E+000 +5.79000000E+004 / PLOG / +9.86900000E-004 +7.50000000E+019 -3.79000000E+000 +1.31000000E+004 / PLOG / +9.86900000E-003 +1.03000000E+034 -8.02000000E+000 +1.72200000E+004 / PLOG / +9.86900000E-003 +2.96000000E+032 -6.92000000E+000 +2.44200000E+004 / PLOG / +9.86900000E-002 +2.12000000E+034 -7.75000000E+000 +1.77000000E+004 / PLOG / +9.86900000E-002 +3.76000000E+038 -8.36000000E+000 +2.86900000E+004 / PLOG / +9.86900000E-001 +5.84000000E+033 -7.20000000E+000 +1.81800000E+004 / PLOG / +9.86900000E-001 +1.53000000E+061 -1.46000000E+001 +4.32200000E+004 / PLOG / +9.86900000E+000 +5.82000000E+031 -6.20000000E+000 +1.84700000E+004 / PLOG / +9.86900000E+000 +1.39000000E+151 -4.03300000E+001 +9.93900000E+004 / PLOG / +9.86900000E+001 +2.80000000E+012 +0.00000000E+000 +1.31500000E+004 / PLOG / +9.86900000E+001 +2.22000000E+037 -7.65000000E+000 +2.17200000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C4 !\MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7 /C4H9 RADICALS AND THEIR RO2 /RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE /ALKENE ISOMERS !\MODCOMMENTS: KPS, 22 / 07 / 2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6 / C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H10 !\MECHCOMMENTS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31 / 07 / 2015 !\MECHCOMMENTS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION !\MECHCOMMENTS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? !\MECHCOMMENTS: THESE REACTIONS HAVE BEEN STORED IN THE C4H8-1 / 2 CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H10(+M)<=>C2H5+C2H5(+M) +1.35500000E+037 -6.03600000E+000 +9.29290000E+004 !\Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +4.72000000E+018 +0.00000000E+000 +4.95780000E+004 / TROE / +7.99800000E-002 +1.00000000E-020 +3.24300000E+004 +4.85800000E+003 / C4H10(+M)<=>NC3H7+CH3(+M) +6.60000000E+052 -1.06260000E+001 +1.00330000E+005 !\Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +5.34000000E+017 +0.00000000E+000 +4.29590000E+004 / TROE / +9.50200000E-002 +1.00000000E-020 +5.34800000E+003 +4.32600000E+003 / C4H10<=>PC4H9+H +1.49000000E+027 -3.15000000E+000 +1.07323000E+005 !\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING PLOG / +1.00000000E-002 +4.45000000E+090 -2.19100000E+001 +1.40564000E+005 / PLOG / +1.00000000E-001 +4.63000000E+076 -1.76400000E+001 +1.34669000E+005 / PLOG / +1.00000000E+000 +4.94000000E+058 -1.23200000E+001 +1.25435000E+005 / PLOG / +1.00000000E+001 +4.80000000E+040 -7.06000000E+000 +1.15302000E+005 / PLOG / +1.00000000E+002 +1.49000000E+027 -3.15000000E+000 +1.07323000E+005 / C4H10<=>SC4H9+H +5.40000000E+026 -3.05000000E+000 +1.03313000E+005 !\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING PLOG / +1.00000000E-002 +3.10000000E+088 -2.12400000E+001 +1.36355000E+005 / PLOG / +1.00000000E-001 +4.34000000E+073 -1.67600000E+001 +1.29590000E+005 / PLOG / +1.00000000E+000 +7.39000000E+055 -1.15200000E+001 +1.20199000E+005 / PLOG / +1.00000000E+001 +8.52000000E+038 -6.58000000E+000 +1.10556000E+005 / PLOG / +1.00000000E+002 +5.40000000E+026 -3.05000000E+000 +1.03313000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_H_ABSTRACTION !___________________________________________________________________________________________________________ C4H10+H<=>PC4H9+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+O2<=>PC4H9+HO2 +6.00000000E+013 +0.00000000E+000 +5.23400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING C4H10+O<=>PC4H9+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING C4H10+OH<=>PC4H9+H2O +1.05400000E+010 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING C4H10+HO2<=>PC4H9+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING !C4H10+CH3<=>PC4H9+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+CH3<=>PC4H9+CH4 3.45E+01 3.44E+00 1.04E+04! C2H6+CH3 C4H10+CH3O<=>PC4H9+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING !C4H10+CH3O2<=>PC4H9+CH3O2H +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+O2CHO<=>PC4H9+HO2CHO +1.68000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING C4H10+C2H5<=>PC4H9+C2H6 +1.58000000E+011 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+C2H3<=>PC4H9+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING C4H10+C2H5O<=>PC4H9+C2H5OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING !C4H10+C2H5O2<=>PC4H9+C2H5O2H +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+CH3CO3<=>PC4H9+CH3CO3H +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING C4H10+C3H5-A<=>PC4H9+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+PC4H9<=>SC4H9+C4H10 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING C4H10+H<=>SC4H9+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+O2<=>SC4H9+HO2 +4.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING C4H10+O<=>SC4H9+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING C4H10+OH<=>SC4H9+H2O +9.34000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING C4H10+HO2<=>SC4H9+H2O2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING C4H10+CH3<=>SC4H9+CH4 +3.02000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+CH3O<=>SC4H9+CH3OH +6.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING !C4H10+CH3O2<=>SC4H9+CH3O2H +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+O2CHO<=>SC4H9+HO2CHO +1.12000000E+013 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING C4H10+C2H5<=>SC4H9+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+C2H3<=>SC4H9+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING C4H10+C2H5O<=>SC4H9+C2H5OH +6.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING !C4H10+C2H5O2<=>SC4H9+C2H5O2H +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING !C4H10+CH3CO3<=>SC4H9+CH3CO3H +1.12000000E+013 +0.00000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H10+C3H5-A<=>SC4H9+C3H6 +3.16000000E+011 +0.00000000E+000 +1.64000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+CH3O2<=>PC4H9+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT C4H10+CH3O2<=>SC4H9+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. C4H10+C2H5O2<=>PC4H9+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT C4H10+C2H5O2<=>SC4H9+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. C4H10+CH3CO3<=>CH3CO3H+PC4H9 2.08E+01 3.59 1.11E+04! ho2 ea - 4.5 kcal C4H10+CH3CO3<=>CH3CO3H+SC4H9 1.26E+02 3.3700 8720! ho2 ea - 5 kcal C4H10+O2CHO<=>PC4H9+HO2CHO 2.08E+01 3.59 1.11E+04! C4H10+O2CHO<=>SC4H9+HO2CHO 1.26E+02 3.3700 8720! !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ PC4H9+HO2<=>PC4H9O+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3O2+PC4H9<=>CH3O+PC4H9O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING SC4H9+HO2<=>SC4H9O+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING SC4H9+CH3O2<=>CH3O+SC4H9O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: POOH<=>RH+OH !___________________________________________________________________________________________________________ C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO +1.23000000E+009 +1.30000000E+000 +2.49000000E+004 !\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5+CH3CHO<=>SC4H9O +3.33000000E+010 +0.00000000E+000 +6.39700000E+003 !\Author: WARNING !\Ref: HENRY J. CURRAN INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ PC4H9+O2<=>C4H8-1+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING SC4H9+O2<=>C4H8-1+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING SC4H9+O2<=>C4H8-2+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: PC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NC3H7CHO+H<=>PC4H9O +4.70000000E+009 +1.43469380E+000 +4.35789010E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING NC3H7+CH2O<=>PC4H9O +5.00000000E+003 +2.42516350E+000 +3.23889520E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: PC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5COCH3+H<=>SC4H9O +2.70000000E+007 +1.75632570E+000 +6.20615190E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H5CHO+CH3<=>SC4H9O +1.20000000E+004 +2.28382560E+000 +7.97810230E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC4H9O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H10 !\MECHCOMMENTS: NL: \KINETICS AND THERMO UPDATED AS PART OF IC4 09.09.19 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H9+O2<=>IC4H8+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING TC4H9+O2<=>IC4H8+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H10(+M)<=>CH3+IC3H7(+M) +2.52000000E+031 -4.10200000E+000 +9.14950000E+004 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +2.41000000E+019 +0.00000000E+000 +5.25760000E+004 / TROE / +3.66200000E-001 +8.15300000E+002 +6.07900000E+001 +1.00000000E+020 / IC4H10<=>TC4H9+H +2.51000000E+098 -2.38100000E+001 +1.45300000E+005 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING IC4H10<=>IC4H9+H +9.85000000E+095 -2.31100000E+001 +1.47600000E+005 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H10+CH3<=>IC4H9+CH4 +5.40000000E+000 +3.65000000E+000 +7.14630000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+H<=>IC4H9+H2 +1.56000000E+008 +1.94300000E+000 +7.89832500E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+OH<=>IC4H9+H2O +6.70000000E+004 +2.66500000E+000 -1.69000000E+002 !\Author: WARNING !\Ref: JOE MICHAELS SYMP. PAPER 2008. !\Comment: WARNING IC4H10+C2H5<=>IC4H9+C2H6 +1.51000000E+012 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ALLARA AND SHAW ANALOG !\Comment: WARNING IC4H10+HO2<=>IC4H9+H2O2 +3.12000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING IC4H10+O<=>IC4H9+OH +4.04600000E+007 +2.03400000E+000 +5.13600000E+003 !\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING IC4H10+CH3O<=>IC4H9+CH3OH +4.80000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+CH3O !\Comment: WARNING IC4H10+O2<=>IC4H9+HO2 +9.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING IC4H10+CH3O2<=>IC4H9+CH3O2H +2.77000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING IC4H10+C2H5O2<=>IC4H9+C2H5O2H +2.55000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: SCOTT AND WALKER C&F 129(4) 365--377 2002(*1.5) !\Comment: WARNING IC4H10+CH3CO3<=>IC4H9+CH3CO3H +2.55000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING IC4H10+O2CHO<=>IC4H9+HO2CHO +2.52000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING IC4H10+H<=>TC4H9+H2 +5.70000000E+007 +1.84900000E+000 +4.07985000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+CH3<=>TC4H9+CH4 +3.60000000E+000 +3.46000000E+000 +4.58900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+OH<=>TC4H9+H2O +4.85000000E+006 +1.84000000E+000 -9.99600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+C2H5<=>TC4H9+C2H6 +1.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: FROM ISOBUTYL RATE !\Comment: WARNING IC4H10+HO2<=>TC4H9+H2O2 +9.75000000E+002 +3.01000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+O<=>TC4H9+OH +1.96800000E+005 +2.40200000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING IC4H10+CH3O<=>TC4H9+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: TAMURA ESTIMATE !\Comment: WARNING IC4H10+O2<=>TC4H9+HO2 +1.00000000E+013 +0.00000000E+000 +4.82000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING IC4H10+O2CHO<=>TC4H9+HO2CHO +2.80000000E+012 +0.00000000E+000 +1.60100000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING IC4H10+CH3O2<=>TC4H9+CH3O2H +1.36600000E+002 +3.12000000E+000 +1.31900000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING IC4H10+C2H5O2<=>TC4H9+C2H5O2H +2.80000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING IC4H10+CH3CO3<=>TC4H9+CH3CO3H +2.80000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING IC4H10+IC4H9<=>TC4H9+IC4H10 +2.50000000E+010 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: P(OOH)2<=>PRODUCTS !___________________________________________________________________________________________________________ ET12IC4-1OOH=>OH+CH2O+CH3COCH2 +1.00000000E+016 +0.00000000E+000 +4.30000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ TC4H9+HO2<=>TC4H9O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING TC4H9+CH3O2<=>TC4H9O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING IC4H9+HO2<=>IC4H9O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING IC4H9+CH3O2<=>IC4H9O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: TC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COCH3+CH3<=>TC4H9O +1.50000000E+011 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: TC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H9O+H<=>IC3H7CHO+H2 +1.99000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+O2<=>IC3H7CHO+HO2 +1.93000000E+011 +0.00000000E+000 +1.66000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H9O+O<=>IC3H7CHO+OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+OH<=>IC3H7CHO+H2O +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+HO2<=>IC3H7CHO+H2O2 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+CH3<=>IC3H7CHO+CH4 +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H7CHO+H<=>IC4H9O +1.00000000E+012 +0.00000000E+000 +5.86000000E+003 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING CH2O+IC3H7<=>IC4H9O +5.00000000E+010 +0.00000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H7CHO\IC4H8O\SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6CHO+H<=>IC3H7CHO +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING SC4H7OH-I<=>IC3H7CHO +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: WARNING !\Ref: AUTOMERIZATION OF 1-PROPENOL(CH3CHCHOH) TO PROPANAL(C2H5CHO) !\Comment: WARNING IC3H7+HCO<=>IC3H7CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H7CHO+HO2<=>IC3H7CO+H2O2 +3.00000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING IC3H7CHO+CH3<=>IC3H7CO+CH4 +3.98000000E+012 +0.00000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\Comment: WARNING IC3H7CHO+O<=>IC3H7CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\Comment: WARNING IC3H7CHO+O2<=>IC3H7CO+HO2 +4.00000000E+013 +0.00000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7CHO+OH<=>IC3H7CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: NL ! !KUKKADAPU1@LLNL.GOV !REVIEW OF ALDEHYDE+OH=RCO+H2O !\Ref: WARNING !\Comment: WARNING IC3H7CHO+H<=>IC3H7CO+H2 +2.60000000E+012 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+OH<=>IC3H6CHO+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+HO2<=>IC3H6CHO+H2O2 +2.74000000E+004 +2.55000000E+000 +1.55000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H +4.76000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING TC3H6CHO+H2<=>IC3H7CHO+H +2.16000000E+005 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING IC3H7CHO+HO2<=>TC3H6CHO+H2O2 +8.00000000E+010 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: SYMP. INTL. COMB. PROC. 1979, 17, 525. !\Comment: WARNING IC3H7CHO+OH<=>TC3H6CHO+H2O +1.68400000E+012 +0.00000000E+000 -7.81000000E+002 !\Author: WARNING !\Ref: SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H7+CO<=>IC3H7CO +1.50000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\Comment: WARNING C2H3CHO+CH3<=>IC3H6CHO +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H7CHO\IC4H8O\SC4H7OH-I !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: TC3H6CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H5CHO+H<=>TC3H6CHO +1.30000000E+013 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING IC3H6CO+H<=>TC3H6CHO +1.30000000E+013 +0.00000000E+000 +4.80000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H6CO+OH<=>IC3H7+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ANALOGY TO 1C4H8+OH !\Comment: WARNING IC3H6CO+OH<=>C3H6OH2-1+CO +2.00000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ TC3H6CHO+HO2<=>IC3H7CHO+O2 +3.67500000E+012 +0.00000000E+000 +1.31000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6CHO+CH3<=>IC3H5CHO+CH4 +3.01000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING TC3H6CHO+CH2O<=>IC3H7CHO+HCO +2.52000000E+008 +1.90000000E+000 +1.81900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 +4.70000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6OCHO+OH<=>TC3H6CHO+HO2 +2.01800000E+017 -1.20000000E+000 +2.10100000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91(PROPENE). !\Comment: WARNING TC3H6OCHO<=>CH3COCH3+HCO +3.98000000E+013 +0.00000000E+000 +9.70000000E+003 !\Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6CHO+OH<=>IC3H6OHCHO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H6OH2-1+HCO<=>IC3H6OHCHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6CHO+O2=>CO+CH3COCH3+OH +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING !1 ! !KUKKADAPU1@LLNL.GOV PLOG / +1.00000000E-002 +5.40000000E+017 -1.84000000E+000 +6.53000000E+003 / PLOG / +1.00000000E-001 +3.04000000E+020 -2.58000000E+000 +8.98000000E+003 / PLOG / +1.00000000E+000 +3.30000000E+019 -2.22000000E+000 +1.03400000E+004 / PLOG / +1.00000000E+001 +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 / !CH3CHCHO+O2=>CO+CH3CHO+OH +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING ! ! ! !KUKKADAPU1@LLNL.GOV !PLOG / +1.00000000E-002 +5.40000000E+017 -1.84000000E+000 +6.53000000E+003 / !PLOG / +1.00000000E-001 +3.04000000E+020 -2.58000000E+000 +8.98000000E+003 / !PLOG / +1.00000000E+000 +3.30000000E+019 -2.22000000E+000 +1.03400000E+004 / !PLOG / +1.00000000E+001 +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: TC3H6CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H5CHO+H<=>IC3H5CO+H2 +7.14740360E+005 +2.35674000E+000 +1.57716270E+003 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING IC3H5CHO+O2<=>IC3H5CO+HO2 +2.00000000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING IC3H5CHO+O<=>IC3H5CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING IC3H5CHO+OH<=>IC3H5CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5CHO+HO2<=>IC3H5CO+H2O2 +1.17730000E-004 +4.91966000E+000 +3.68427440E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H5CHO+CH3<=>IC3H5CO+CH4 +1.24879000E+000 +3.63386000E+000 +4.32893480E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H5CHO+H<=>IC3H4CHO-A+H2 +3.64000000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+O2<=>IC3H4CHO-A+HO2 +5.96000000E+019 -1.67000000E+000 +4.61921000E+004 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+OH<=>IC3H4CHO-A+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+O<=>IC3H4CHO-A+OH +5.24000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 +1.46000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H5CO<=>C3H5-T+CO +1.27800000E+020 -1.89000000E+000 +3.44600000E+004 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING C3H4-A+HCO<=>IC3H4CHO-A +4.02097300E+004 +2.51815000E+000 +8.84753570E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H5CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ SC4H7OH-I+HO2<=>IC3H7CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ SC4H7OH-I+H<=>SC4H7OH-IP+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+O<=>SC4H7OH-IP+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+OH<=>SC4H7OH-IP+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+HO2<=>SC4H7OH-IP+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3<=>SC4H7OH-IP+CH4 +1.10400000E+002 +3.27000000E+000 +7.15000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3O<=>SC4H7OH-IP+CH3OH +1.68000000E+011 +0.00000000E+000 +2.60000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3O2<=>SC4H7OH-IP+CH3O2H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-IP+HO2=SC4H7O-I+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.98000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.01000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.61000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / SC4H7OH-IP+HO2=SC4H7OOH-I +3.90000000E+034 -6.79500000E+000 +7.65400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.09000000E+017 -3.06200000E+000 -6.39400000E+003 / PLOG / +1.00000000E+000 +3.30000000E+035 -7.87200000E+000 +3.12300000E+003 / PLOG / +1.00000000E+001 +3.63000000E+040 -8.90600000E+000 +8.11800000E+003 / PLOG / +1.00000000E+002 +3.90000000E+034 -6.79500000E+000 +7.65400000E+003 / SC4H7OOH-I=SC4H7O-I+OH +6.01000000E+036 -6.49900000E+000 +4.99340000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.01000000E+053 -1.22850000E+001 +5.26610000E+004 / PLOG / +1.00000000E+000 +3.02000000E+052 -1.15920000E+001 +5.42560000E+004 / PLOG / +1.00000000E+001 +4.92000000E+046 -9.60800000E+000 +5.34250000E+004 / PLOG / +1.00000000E+002 +6.01000000E+036 -6.49900000E+000 +4.99340000E+004 / SC4H7O-I=PC3H4OH-2+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H6OH+H=>CH3+C3H4-A+OH +4.02097300E+004 +2.51815000E+000 +8.84753570E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC4H7OH-I !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H8 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2(S)+C3H6<=>IC4H8 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.82000000E+057 -1.43000000E+001 +1.71000000E+004 / PLOG / +1.00000000E-002 +1.15000000E+045 -1.11000000E+001 +6.14520000E+003 / PLOG / +1.00000000E-001 +3.84000000E+059 -1.44000000E+001 +1.84000000E+004 / PLOG / +1.00000000E-001 +1.83000000E+045 -1.07000000E+001 +6.63850000E+003 / PLOG / +1.00000000E+000 +2.13000000E+058 -1.35000000E+001 +2.04000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+040 -8.77000000E+000 +5.86380000E+003 / PLOG / +1.00000000E+001 +8.48000000E+052 -1.16000000E+001 +2.07000000E+004 / PLOG / +1.00000000E+001 +2.27000000E+032 -6.14000000E+000 +4.31790000E+003 / PLOG / +1.00000000E+002 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 / PLOG / +1.00000000E+002 +1.28000000E+024 -3.49000000E+000 +2.52990000E+003 / CH2(S)+C3H6<=>IC4H7+H +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.20000000E+019 -2.06000000E+000 +1.15000000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.62000000E+000 -3.17460000E+003 / PLOG / +1.00000000E-001 +2.27000000E+021 -2.44000000E+000 +2.65000000E+003 / PLOG / +1.00000000E-001 +1.37000000E+005 +2.15000000E+000 -3.79920000E+003 / PLOG / +1.00000000E+000 +4.44000000E+035 -6.55000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+000 +3.89000000E+014 -4.20000000E-001 +1.23760000E+003 / PLOG / +1.00000000E+001 +1.18000000E+028 -4.09000000E+000 +1.40000000E+004 / PLOG / +1.00000000E+001 +2.45000000E+010 +6.70000000E-001 +7.50930000E+002 / PLOG / +1.00000000E+002 +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+002 +1.81000000E+002 +2.97000000E+000 -7.46030000E+002 / CH2(S)+C3H6<=>C3H5-T+CH3 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.77000000E+019 -1.94000000E+000 +6.79000000E+003 / PLOG / +1.00000000E-002 +4.30000000E+012 +1.90000000E-001 -1.10410000E+002 / PLOG / +1.00000000E-001 +1.68000000E+019 -1.80000000E+000 +4.31000000E+003 / PLOG / +1.00000000E-001 +2.26000000E+011 +5.40000000E-001 +4.78100000E+001 / PLOG / +1.00000000E+000 +4.16000000E+024 -3.19000000E+000 +9.76000000E+003 / PLOG / +1.00000000E+000 +4.92000000E+009 +1.02000000E+000 +5.99770000E+002 / PLOG / +1.00000000E+001 +7.89000000E+024 -3.07000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+001 +1.47000000E+008 +1.33000000E+000 +1.22840000E+003 / PLOG / +1.00000000E+002 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +8.11000000E+010 +5.50000000E-001 +5.50650000E+003 / C3H5-T+CH3<=>IC4H7+H +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.12000000E+029 -4.95000000E+000 +8.00000000E+003 / PLOG / +1.00000000E-002 +5.73000000E+015 -7.70000000E-001 +1.19590000E+003 / PLOG / +1.00000000E-001 +4.86000000E+030 -5.03000000E+000 +1.13000000E+004 / PLOG / +1.00000000E-001 +2.06000000E+013 -7.40000000E-002 +1.42870000E+003 / PLOG / +1.00000000E+000 +5.30000000E+029 -4.57000000E+000 +1.44000000E+004 / PLOG / +1.00000000E+000 +4.48000000E+010 +6.00000000E-001 +1.42160000E+003 / PLOG / +1.00000000E+001 +1.32000000E+030 -4.54000000E+000 +1.93000000E+004 / PLOG / +1.00000000E+001 +4.10000000E+006 +1.71000000E+000 +1.05690000E+003 / PLOG / +1.00000000E+002 +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +1.37000000E-001 +3.91000000E+000 -3.53550000E+002 / IC4H8<=>C3H5-T+CH3 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / 1.00E-02 3.76E+78 -1.87E+01 1.30E+05 / PLOG / 1.00E-02 3.38E+59 -1.36E+01 1.13E+05 / PLOG / 1.00E-01 1.75E+77 -1.79E+01 1.32E+05 / PLOG / 1.00E-01 4.00E+60 -1.37E+01 1.15E+05 / PLOG / 1.00E+00 1.16E+76 -1.72E+01 1.34E+05 / PLOG / 1.00E+00 1.34E+55 -1.18E+01 1.14E+05 / PLOG / 1.00E+01 1.62E+72 -1.58E+01 1.36E+05 / PLOG / 1.00E+01 2.12E+47 -9.27E+00 1.12E+05 / PLOG / 1.00E+02 4.30E+64 -1.34E+01 1.35E+05 / PLOG / 1.00E+02 1.46E+39 -6.70E+00 1.09E+05 / IC4H8<=>IC4H7+H +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 !\Author: NL WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / 1.00E-02 1.83E+75 -1.76E+01 1.20E+05 / PLOG / 1.00E-02 5.96E+54 -1.23E+01 1.01E+05 / PLOG / 1.00E-01 3.46E+70 -1.60E+01 1.20E+05 / PLOG / 1.00E-01 2.74E+43 -8.87E+00 9.64E+04 / PLOG / 1.00E+00 2.16E+71 -1.59E+01 1.25E+05 / PLOG / 1.00E+00 1.26E+43 -8.51E+00 9.80E+04 / PLOG / 1.00E+01 1.28E+66 -1.42E+01 1.25E+05 / PLOG / 1.00E+01 9.46E+35 -6.26E+00 9.56E+04 / PLOG / 1.00E+02 1.61E+57 -1.15E+01 1.22E+05 / PLOG / 1.00E+02 8.68E+28 -4.06E+00 9.31E+04 / IC4H7-I1+H<=>IC4H8 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+056 -1.42800000E+001 +1.64070000E+004 / PLOG / +1.00000000E-002 +1.95000000E+045 -1.14000000E+001 +6.30900000E+003 / PLOG / +1.00000000E-001 +1.24000000E+062 -1.52200000E+001 +1.91120000E+004 / PLOG / +1.00000000E-001 +2.65000000E+048 -1.17500000E+001 +7.58400000E+003 / PLOG / +1.00000000E+000 +3.77000000E+060 -1.42400000E+001 +2.06030000E+004 / PLOG / +1.00000000E+000 +4.28000000E+042 -9.54000000E+000 +6.78900000E+003 / PLOG / +1.00000000E+001 +9.10000000E+056 -1.27400000E+001 +2.22840000E+004 / PLOG / +1.00000000E+001 +4.44000000E+034 -6.79000000E+000 +5.17000000E+003 / PLOG / +1.00000000E+002 +6.39000000E+049 -1.03500000E+001 +2.19020000E+004 / PLOG / +1.00000000E+002 +5.11000000E+026 -4.13000000E+000 +3.31300000E+003 / PLOG / +1.00000000E+003 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 / PLOG / +1.00000000E+003 +4.42000000E+011 +6.50000000E-001 -3.06000000E+002 / IC4H7-I1+H<=>IC4H7+H +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+016 -8.40000000E-001 +7.11000000E+002 / PLOG / +1.00000000E-002 +4.53000000E+002 +2.94000000E+000 -4.34200000E+003 / PLOG / +1.00000000E-001 +1.47000000E+021 -2.26000000E+000 +3.18000000E+003 / PLOG / +1.00000000E-001 +3.31000000E+011 +5.90000000E-001 -7.49000000E+002 / PLOG / +1.00000000E+000 +1.75000000E+030 -4.82000000E+000 +1.02840000E+004 / PLOG / +1.00000000E+000 +1.59000000E+013 +1.60000000E-001 +9.63000000E+002 / PLOG / +1.00000000E+001 +7.23000000E+028 -4.17000000E+000 +1.36140000E+004 / PLOG / +1.00000000E+001 +1.24000000E+010 +9.80000000E-001 +8.42000000E+002 / PLOG / +1.00000000E+002 +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 / PLOG / +1.00000000E+002 +1.36000000E+006 +2.06000000E+000 +4.47000000E+002 / IC4H7-I1+H<=>C3H5-T+CH3 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +1.43000000E+016 -5.90000000E-001 +4.57300000E+003 / PLOG / +1.00000000E-002 +4.31000000E+013 -1.00000000E-002 +4.35000000E+002 / PLOG / +1.00000000E-001 +1.76000000E+015 -3.14000000E-001 +3.08700000E+003 / PLOG / +1.00000000E-001 +9.21000000E+013 -2.20000000E-001 +7.82000000E+002 / PLOG / +1.00000000E+000 +2.09000000E+022 -2.34000000E+000 +8.15700000E+003 / PLOG / +1.00000000E+000 +9.24000000E+009 +1.12000000E+000 +8.44000000E+002 / PLOG / +1.00000000E+001 +1.76000000E+025 -3.01000000E+000 +1.31770000E+004 / PLOG / +1.00000000E+001 +4.40000000E+008 +1.41000000E+000 +1.35100000E+003 / PLOG / +1.00000000E+002 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 / PLOG / +1.00000000E+002 +6.46000000E+012 +2.20000000E-001 +5.46900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H8+H<=>IC4H7+H2 +7.30000000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+O2<=>IC4H7+HO2 +1.32300000E+018 -1.15600000E+000 +4.51316730E+004 !\Author: NL !\Ref: ZHOU, SIMMIE, SOMERS, GOLDSMITH, CURRAN, J. PHYS. CHEM. A 2017, 121, 1890-1899 !\Comment: WARNING IC4H8+O<=>IC4H7+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+OH<=>IC4H7+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING IC4H8+HO2<=>IC4H7+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING IC4H8+CH3<=>IC4H7+CH4 +1.10400000E+002 +3.27000000E+000 +7.15000000E+003 !\Author: NL_KUN WANG'S MECHANISM(2019) !\Ref: WARNING !\Comment: WARNING IC4H8+CH3O<=>IC4H7+CH3OH +1.68000000E+011 +0.00000000E+000 +2.60000000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+CH3O2<=>IC4H7+CH3O2H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H5<=>IC4H7+C2H6 +2.00000000E+011 +0.00000000E+000 +9.80000000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H5O2<=>IC4H7+C2H5O2H +1.15200000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+CH3CO3<=>IC4H7+CH3CO3H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+O2CHO<=>IC4H7+HO2CHO +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+IC4H7O<=>IC4H7+IC4H7OH +2.70000000E+011 +0.00000000E+000 +4.00000000E+003 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C2H3<=>IC4H7+C2H4 +1.08000000E+002 +3.34000000E+000 +3.00000000E+003 !\Author: NL_ANALOGY !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING IC4H8+C3H5-A<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C3H5-S<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C3H5-T<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+H<=>IC4H7-I1+H2 +5.10100000E+002 +3.23400000E+000 +1.23570000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC4H8+H<=>IC4H7-I1+H2 +3.96900000E+002 +3.25200000E+000 +1.20070000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC4H8+O2<=>IC4H7-I1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+O<=>IC4H7-I1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+OH<=>IC4H7-I1+H2O +1.25000000E+006 +2.16000000E+000 +1.41400000E+003 !\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING IC4H8+HO2<=>IC4H7-I1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !IC4H8+CH3<=>IC4H7-I1+CH4 +1.34800000E+000 +3.50000000E+000 +1.28500000E+004 !\Author:NL_Propene Analogy in the same base IC4H8+CH3<=>IC4H7-I1+CH4 7.19E+02 2.938 13913!NL IC4H7-I1+CH2O<=>IC4H8+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H3<=>IC4H7-I1+C2H4 +9.40000000E+001 +3.13000000E+000 +8.30000000E+003 !\Author: NL !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ IC4H8+O=TC3H6CHO+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+O=CH3COCH2+CH3 +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING DUP IC4H8+O=CH3COCH2+CH3 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING DUP IC4H8+O=IC3H7+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+O=C3H6+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ IC4H8+H<=>IC4H9 +1.22111337E+021 -2.30044118E+000 +8.97295916E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.08177554E+060 -1.53291958E+001 +1.82033909E+004 / PLOG / +1.00000000E-001 +1.32987545E+057 -1.38481426E+001 +1.95398908E+004 / PLOG / +1.00000000E+000 +1.49024916E+047 -1.05045446E+001 +1.78342512E+004 / PLOG / +1.00000000E+001 +1.50969538E+033 -6.06218608E+000 +1.34115071E+004 / PLOG / +1.00000000E+002 +1.22111337E+021 -2.30044118E+000 +8.97295916E+003 / IC4H8+H<=>TC4H9 +4.46407033E+023 -2.83965302E+000 +6.67801904E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.73956633E+061 -1.53227045E+001 +1.70532182E+004 / PLOG / +1.00000000E-001 +1.35152506E+057 -1.35640258E+001 +1.71159581E+004 / PLOG / +1.00000000E+000 +1.18344142E+047 -1.02255249E+001 +1.46880129E+004 / PLOG / +1.00000000E+001 +1.17235992E+036 -6.69847535E+000 +1.13111983E+004 / PLOG / +1.00000000E+002 +4.46407033E+023 -2.83965302E+000 +6.67801904E+003 / IC4H8+H<=>C3H6+CH3 +1.93202678E+011 +1.30355330E+000 +1.50855325E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.84575102E+019 -1.71979462E+000 +7.30358052E+003 / PLOG / +1.00000000E-001 +2.53518239E+027 -3.85920702E+000 +1.30947947E+004 / PLOG / +1.00000000E+000 +8.32015681E+031 -5.03135957E+000 +1.83405586E+004 / PLOG / +1.00000000E+001 +8.60341274E+026 -3.39703976E+000 +1.94913021E+004 / PLOG / +1.00000000E+002 +1.93202678E+011 +1.30355330E+000 +1.50855325E+004 / IC4H9<=>C3H6+CH3 +2.68765606E+028 -4.31510745E+000 +3.80665531E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.06678836E+059 -1.48679929E+001 +4.45949176E+004 / PLOG / +1.00000000E-001 +2.73169026E+056 -1.35567880E+001 +4.52360935E+004 / PLOG / +1.00000000E+000 +5.23049393E+049 -1.11739312E+001 +4.44248061E+004 / PLOG / +1.00000000E+001 +3.31238228E+039 -7.82434163E+000 +4.17721259E+004 / PLOG / +1.00000000E+002 +2.68765606E+028 -4.31510745E+000 +3.80665531E+004 / TC4H9<=>C3H6+CH3 +2.99954026E+026 -3.47712836E+000 +5.32635570E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.31802144E+057 -1.40132722E+001 +5.22216763E+004 / PLOG / +1.00000000E-001 +2.11533307E+057 -1.36178037E+001 +5.53758390E+004 / PLOG / +1.00000000E+000 +2.02315470E+053 -1.20256567E+001 +5.74848920E+004 / PLOG / +1.00000000E+001 +4.77650923E+043 -8.81277619E+000 +5.73612501E+004 / PLOG / +1.00000000E+002 +2.99954026E+026 -3.47712836E+000 +5.32635570E+004 / IC4H9<=>TC4H9 +1.58476133E+025 -3.85678223E+000 +3.47611859E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.77258715E+059 -1.55127981E+001 +4.24465458E+004 / PLOG / +1.00000000E-001 +1.46467336E+056 -1.39946385E+001 +4.29907024E+004 / PLOG / +1.00000000E+000 +2.23785573E+048 -1.12863917E+001 +4.18028818E+004 / PLOG / +1.00000000E+001 +1.45144498E+037 -7.63709644E+000 +3.87752972E+004 / PLOG / +1.00000000E+002 +1.58476133E+025 -3.85678223E+000 +3.47611859E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ IC4H7<=>IC4H7-I1 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 !\Author: CWZ !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.30000000E+055 -1.45300000E+001 +7.38000000E+004 / PLOG / +1.00000000E+000 +5.00000000E+051 -1.30200000E+001 +7.33000000E+004 / PLOG / +1.00000000E+001 +9.70000000E+048 -1.17300000E+001 +7.37000000E+004 / PLOG / +1.00000000E+002 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC4H7<=>C3H4-A+CH3 +2.24600000E+054 -1.11421600E+001 +8.50228251E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.68200000E+054 -1.24753100E+001 +7.15978436E+004 / PLOG / +1.00000000E-001 +1.39600000E+055 -1.23184400E+001 +7.43852009E+004 / PLOG / +1.00000000E+000 +2.51900000E+055 -1.20710600E+001 +7.75106364E+004 / PLOG / +1.00000000E+001 +1.36800000E+055 -1.16773200E+001 +8.10161398E+004 / PLOG / +1.00000000E+002 +2.24600000E+054 -1.11421600E+001 +8.50228251E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H7+H<=>C3H4-A+CH4 +1.23200000E+003 +3.03500000E+000 +2.58200000E+003 !\Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING IC4H7+OH<=>C3H4-A+CH3OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING IC4H7+CH3<=>C3H4-A+C2H6 +3.00000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7+C2H5<=>C3H4-A+C3H8 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7+C2H3<=>C3H4-A+C3H6 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7-I1+CH3<=>C3H4-A+C2H6 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7-I1+CH3<=>C3H4-P+C2H6 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+C2H5<=>C2H4+IC4H8 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7+HCO<=>IC4H8+CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+HCO<=>IC4H8+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+O<=>C3H6+HCO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+OH=>C3H6+HCO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+HO2=>C3H6+HCO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+O<=>IC3H5CHO+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+OH=>IC3H5CHO+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+O2<=>C3H4-A+CH2O+OH +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +4.99000000E+015 -1.40000000E+000 +2.24280000E+004 / PLOG / +1.00000000E+001 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 / IC4H7+O2<=>IC3H5CHO+OH +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.82000000E+013 -4.10000000E-001 +2.28590000E+004 / PLOG / +1.00000000E+001 +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 / IC4H7-I1+O2<=>TC3H6CHO+O +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.84000000E+009 +8.30000000E-001 +1.96300000E+003 / PLOG / +1.00000000E-001 +2.34000000E+009 +8.10000000E-001 +2.04900000E+003 / PLOG / +3.16000000E-001 +4.10000000E+009 +7.40000000E-001 +2.25000000E+003 / PLOG / +1.00000000E+000 +1.91000000E+010 +5.50000000E-001 +2.80700000E+003 / PLOG / +3.16000000E+000 +4.47000000E+011 +1.80000000E-001 +4.01400000E+003 / PLOG / +1.00000000E+001 +2.99000000E+013 -3.10000000E-001 +5.86200000E+003 / PLOG / +3.16000000E+001 +3.85000000E+014 -5.90000000E-001 +7.71300000E+003 / PLOG / +1.00000000E+002 +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 / IC4H7-I1+O2<=>IC3H6CO+OH +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.61000000E+001 +2.92000000E+000 +6.82200000E+003 / PLOG / +1.00000000E-001 +1.81000000E+001 +2.91000000E+000 +6.86300000E+003 / PLOG / +3.16000000E-001 +2.38000000E+001 +2.88000000E+000 +6.95900000E+003 / PLOG / +1.00000000E+000 +5.27000000E+001 +2.78000000E+000 +7.23800000E+003 / PLOG / +3.16000000E+000 +3.77000000E+002 +2.55000000E+000 +7.94800000E+003 / PLOG / +1.00000000E+001 +1.46000000E+004 +2.11000000E+000 +9.35600000E+003 / PLOG / +3.16000000E+001 +1.10000000E+006 +1.61000000E+000 +1.13300000E+004 / PLOG / +1.00000000E+002 +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 / IC4H7-I1+O2<=>IC3H5CHO+OH +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.51000000E+014 -8.50000000E-001 +1.31900000E+003 / PLOG / +1.00000000E-001 +4.73000000E+014 -8.50000000E-001 +1.33700000E+003 / PLOG / +3.16000000E-001 +6.20000000E+014 -8.90000000E-001 +1.43000000E+003 / PLOG / +1.00000000E+000 +2.46000000E+015 -1.05000000E+000 +1.91200000E+003 / PLOG / +3.16000000E+000 +7.29000000E+016 -1.46000000E+000 +3.19400000E+003 / PLOG / +1.00000000E+001 +4.24000000E+018 -1.93000000E+000 +5.09400000E+003 / PLOG / +3.16000000E+001 +1.18000000E+019 -2.01000000E+000 +6.66600000E+003 / PLOG / +1.00000000E+002 +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 / IC4H7-I1+O2<=>CH3CO+CH3CHO +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.00000000E+014 -1.31000000E+000 +1.70900000E+003 / PLOG / +1.00000000E-001 +8.24000000E+014 -1.31000000E+000 +1.71800000E+003 / PLOG / +3.16000000E-001 +1.05000000E+015 -1.34000000E+000 +1.79700000E+003 / PLOG / +1.00000000E+000 +4.18000000E+015 -1.51000000E+000 +2.27400000E+003 / PLOG / +3.16000000E+000 +2.30000000E+018 -2.27000000E+000 +4.42900000E+003 / PLOG / +1.00000000E+001 +3.06000000E+017 -2.00000000E+000 +4.52800000E+003 / PLOG / +3.16000000E+001 +4.91000000E+018 -2.29000000E+000 +6.70900000E+003 / PLOG / +1.00000000E+002 +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 / IC4H7-I1+O2<=>CH3COCH3+HCO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +3.16000000E-001 +3.73000000E+018 -1.93000000E+000 +2.24600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +3.16000000E+000 +5.19000000E+020 -2.52000000E+000 +4.03200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +3.16000000E+001 +1.56000000E+023 -3.14000000E+000 +7.82400000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / IC4H7-I1+O2<=>CO2+IC3H7 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+016 -1.77000000E+000 +2.16000000E+003 / PLOG / +1.00000000E-001 +1.69000000E+016 -1.77000000E+000 +2.16400000E+003 / PLOG / +3.16000000E-001 +2.12000000E+016 -1.80000000E+000 +2.23600000E+003 / PLOG / +1.00000000E+000 +8.51000000E+016 -1.97000000E+000 +2.70900000E+003 / PLOG / +3.16000000E+000 +2.85000000E+018 -2.39000000E+000 +4.02500000E+003 / PLOG / +1.00000000E+001 +1.20000000E+020 -2.81000000E+000 +5.85800000E+003 / PLOG / +3.16000000E+001 +6.93000000E+020 -2.98000000E+000 +7.74800000E+003 / PLOG / +1.00000000E+002 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+HO2<=>IC4H7O+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.88000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.00000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.60000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / IC4H7+HO2<=>IC3H5CHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / IC4H7O<=>C3H5-T+CH2O +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +7.26000000E+006 +1.82000000E-001 +1.78155000E+004 / PLOG / +1.00000000E-002 +6.97000000E+016 -2.50000000E+000 +2.08787000E+004 / PLOG / +1.00000000E-001 +6.64000000E+023 -4.23000000E+000 +2.35650000E+004 / PLOG / +1.00000000E+000 +1.07000000E+026 -4.56000000E+000 +2.46229000E+004 / PLOG / +1.00000000E+001 +6.50000000E+029 -5.37000000E+000 +2.66450000E+004 / PLOG / +1.00000000E+002 +4.63000000E+031 -5.59000000E+000 +2.89153000E+004 / PLOG / +1.00000000E+003 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 / IC4H7O<=>IC3H5CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / IC4H7O<=>C3H6+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.62000000E+016 -2.84000000E+000 +1.31970000E+004 / PLOG / +1.00000000E-002 +1.26000000E+020 -3.53000000E+000 +1.54692000E+004 / PLOG / +1.00000000E-001 +2.13000000E+021 -3.64000000E+000 +1.65845000E+004 / PLOG / +1.00000000E+000 +1.07000000E+024 -4.16000000E+000 +1.89850000E+004 / PLOG / +1.00000000E+001 +8.42000000E+025 -4.40000000E+000 +2.23826000E+004 / PLOG / +1.00000000E+002 +1.86000000E+021 -2.73000000E+000 +2.36588000E+004 / PLOG / +1.00000000E+003 +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 / IC4H7O-1<=>C3H5-T+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.30000000E+009 -6.38000000E-001 +1.97478000E+004 / PLOG / +1.00000000E-002 +3.36000000E+021 -3.90000000E+000 +2.39452000E+004 / PLOG / +1.00000000E-001 +2.91000000E+029 -5.90000000E+000 +2.72497000E+004 / PLOG / +1.00000000E+000 +1.83000000E+034 -6.94000000E+000 +3.06904000E+004 / PLOG / +1.00000000E+001 +9.72000000E+033 -6.50000000E+000 +3.30025000E+004 / PLOG / +1.00000000E+002 +2.68000000E+027 -4.26000000E+000 +3.33056000E+004 / PLOG / +1.00000000E+003 +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 / IC4H7O-1<=>IC3H5CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +4.93000000E+024 -5.05000000E+000 +2.01084000E+004 / PLOG / +1.00000000E-002 +2.14000000E+028 -5.80000000E+000 +2.22194000E+004 / PLOG / +1.00000000E-001 +1.93000000E+032 -6.64000000E+000 +2.51082000E+004 / PLOG / +1.00000000E+000 +8.60000000E+034 -7.11000000E+000 +2.82091000E+004 / PLOG / +1.00000000E+001 +2.17000000E+034 -6.64000000E+000 +3.06476000E+004 / PLOG / +1.00000000E+002 +4.17000000E+028 -4.71000000E+000 +3.12319000E+004 / PLOG / +1.00000000E+003 +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 / IC4H7O-1<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.23000000E+026 -5.84000000E+000 +1.93569000E+004 / PLOG / +1.00000000E-002 +1.32000000E+029 -6.21000000E+000 +2.12936000E+004 / PLOG / +1.00000000E-001 +3.47000000E+032 -6.96000000E+000 +2.41973000E+004 / PLOG / +1.00000000E+000 +1.44000000E+036 -7.76000000E+000 +2.80078000E+004 / PLOG / +1.00000000E+001 +9.72000000E+037 -8.02000000E+000 +3.23946000E+004 / PLOG / +1.00000000E+002 +2.43000000E+031 -5.81000000E+000 +3.42958000E+004 / PLOG / +1.00000000E+003 +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 / C3H5-T+CH2O<=>IC3H5CHO+H +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.60000000E+004 +2.26000000E+000 +1.51030000E+003 / PLOG / +1.00000000E-002 +5.13000000E+004 +2.17000000E+000 +1.67550000E+003 / PLOG / +1.00000000E-001 +3.99000000E+005 +1.91000000E+000 +2.21830000E+003 / PLOG / +1.00000000E+000 +1.75000000E+007 +1.45000000E+000 +3.42800000E+003 / PLOG / +1.00000000E+001 +1.35000000E+009 +9.33000000E-001 +5.17300000E+003 / PLOG / +1.00000000E+002 +2.24000000E+011 +3.57000000E-001 +8.00130000E+003 / PLOG / +1.00000000E+003 +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 / C3H5-T+CH2O<=>C3H6+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.11000000E+007 +1.09000000E+000 +1.80720000E+003 / PLOG / +1.00000000E-002 +2.47000000E+007 +9.93000000E-001 +1.99490000E+003 / PLOG / +1.00000000E-001 +2.47000000E+008 +7.04000000E-001 +2.59620000E+003 / PLOG / +1.00000000E+000 +1.42000000E+010 +2.09000000E-001 +3.93420000E+003 / PLOG / +1.00000000E+001 +3.45000000E+013 -7.26000000E-001 +6.94430000E+003 / PLOG / +1.00000000E+002 +3.31000000E+014 -8.66000000E-001 +1.09657000E+004 / PLOG / +1.00000000E+003 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+CH3O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+CH3O2<=>IC4H7O+CH3O +9.62000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.57600000E+010 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +2.00000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +3.20000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +9.62000000E+017 -1.22800000E+000 +7.79800000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H5OOCH2<=>CH3COCH2+CH2O +1.41000000E+010 +0.00000000E+000 +1.00000000E+003 !\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING CHOIC3H6O<=>CH3CHCHO+CH2O +4.30000000E+012 +0.00000000E+000 +9.78000000E+003 !\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ IC4H8+OH<=>IC4H7OH+H +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.67000000E+013 +5.00000000E-002 +1.06110000E+004 / PLOG / +1.00000000E-002 +2.75000000E+013 +5.00000000E-002 +1.06230000E+004 / PLOG / +1.30000000E-002 +2.87000000E+013 +4.00000000E-002 +1.06340000E+004 / PLOG / +2.50000000E-002 +1.59000000E+014 -1.60000000E-001 +1.11250000E+004 / PLOG / +1.00000000E-001 +3.10000000E+014 -2.20000000E-001 +1.14070000E+004 / PLOG / +1.31500000E-001 +3.78000000E+014 -2.40000000E-001 +1.14580000E+004 / PLOG / +1.00000000E+000 +9.15000000E+007 +1.42000000E+000 +1.00870000E+004 / PLOG / +1.00000000E+001 +3.66000000E+005 +2.14000000E+000 +1.04100000E+004 / PLOG / +1.00000000E+002 +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 / IC4H8+OH<=>IC3H5OH+CH3 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +1.29000000E+006 +1.65000000E+000 +1.23300000E+003 / PLOG / +1.00000000E-002 +1.82000000E+004 +2.10000000E+000 +1.16200000E+003 / PLOG / +1.30000000E-002 +2.04000000E+003 +2.48000000E+000 +1.12800000E+003 / PLOG / +2.50000000E-002 +2.88000000E+002 +2.80000000E+000 +1.15200000E+003 / PLOG / +1.00000000E-001 +1.40000000E+001 +3.21000000E+000 +1.20800000E+003 / PLOG / +1.31500000E-001 +7.71000000E+000 +3.29000000E+000 +1.21600000E+003 / PLOG / +1.00000000E+000 +1.13000000E+004 +2.50000000E+000 +3.23800000E+003 / PLOG / +1.00000000E+001 +2.41000000E+019 -1.74000000E+000 +1.31070000E+004 / PLOG / +1.00000000E+002 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 / IC4H8+OH<=>SC4H7OH-I+H +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ PLOG / +1.30000000E-003 +3.47000000E+006 +1.53000000E+000 +4.28800000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.34000000E+000 +4.57600000E+003 / PLOG / +1.30000000E-002 +9.76000000E+006 +1.33000000E+000 +4.58900000E+003 / PLOG / +2.50000000E-002 +5.14000000E+006 +1.36000000E+000 +4.59400000E+003 / PLOG / +1.00000000E-001 +3.13000000E+005 +1.69000000E+000 +4.60300000E+003 / PLOG / +1.31500000E-001 +1.39000000E+005 +1.80000000E+000 +4.60300000E+003 / PLOG / +1.00000000E+000 +1.03000000E+002 +2.83000000E+000 +4.53000000E+003 / PLOG / +1.00000000E+001 +3.40000000E-002 +3.89000000E+000 +4.39000000E+003 / PLOG / +1.00000000E+002 +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 / IC4H8+OH<=>CH3COCH3+CH3 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +6.93000000E+005 +1.49000000E+000 -5.36000000E+002 / PLOG / +1.00000000E-002 +5.94000000E+003 +2.01000000E+000 -5.60000000E+002 / PLOG / +1.30000000E-002 +1.10000000E+003 +2.22000000E+000 -6.80000000E+002 / PLOG / +2.50000000E-002 +1.07000000E+002 +2.50000000E+000 -7.59000000E+002 / PLOG / +1.00000000E-001 +7.83000000E-001 +3.10000000E+000 -9.19000000E+002 / PLOG / +1.31500000E-001 +3.07000000E-001 +3.22000000E+000 -9.46000000E+002 / PLOG / +1.00000000E+000 +3.16000000E-004 +4.05000000E+000 -1.14400000E+003 / PLOG / +1.00000000E+001 +7.59000000E-006 +4.49000000E+000 -6.80000000E+002 / PLOG / +1.00000000E+002 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 / IC4H8+OH<=>IC4H8OH-IT +1.43000000E+048 -1.02300000E+001 +2.37720000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.30000000E+078 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.30000000E-003 +6.41000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.00000000E-002 +2.74000000E+077 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.00000000E-002 +7.28000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.30000000E-002 +1.07000000E+076 -1.95800000E+001 +3.28740000E+004 / PLOG / +1.30000000E-002 +2.79000000E+059 -1.53400000E+001 +1.29130000E+004 / PLOG / +2.50000000E-002 +3.68000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +2.50000000E-002 +2.65000000E+058 -1.49300000E+001 +1.29360000E+004 / PLOG / +1.00000000E-001 +1.04000000E+068 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.00000000E-001 +1.35000000E+056 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.32000000E-001 +7.23000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.32000000E-001 +3.98000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.00000000E+000 +1.95000000E+059 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+000 +1.55000000E+050 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+001 +7.58000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+001 +6.41000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+002 +1.43000000E+048 -1.02300000E+001 +2.37720000E+004 / PLOG / +1.00000000E+002 +2.30000000E+032 -6.31000000E+000 +6.08800000E+003 / IC4H8+OH<=>IC4H8OH-TI +7.65000000E+031 -6.31000000E+000 +6.08800000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.14000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.30000000E-003 +7.68000000E+077 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.00000000E-002 +2.43000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.00000000E-002 +9.13000000E+076 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.30000000E-002 +9.30000000E+058 -1.53400000E+001 +1.29130000E+004 / PLOG / +1.30000000E-002 +3.55000000E+075 -1.95800000E+001 +3.28740000E+004 / PLOG / +2.50000000E-002 +8.83000000E+057 -1.49300000E+001 +1.29360000E+004 / PLOG / +2.50000000E-002 +1.23000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +1.00000000E-001 +4.50000000E+055 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.00000000E-001 +3.45000000E+067 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.32000000E-001 +1.33000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.32000000E-001 +2.41000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.00000000E+000 +5.18000000E+049 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+000 +6.50000000E+058 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+001 +2.14000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+001 +2.53000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+002 +7.65000000E+031 -6.31000000E+000 +6.08800000E+003 / PLOG / +1.00000000E+002 +4.78000000E+047 -1.02300000E+001 +2.37720000E+004 / IC3H5CO=IC3H4CHO-A +3.65000000E+005 +1.98000000E+000 +3.51420000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H4CHO-A+HO2=OVCC(VC)COJ+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.98000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.01000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.61000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H8-1 !\MECHCOMMENTS: PC4H9O AND SC4H9O MOVED TO N-BUTANE MECHANISM !\MECHCOMMENTS: IF SIMULATING BUTENE, OR ANY MECHANISM THAT IS DEPENDENT ON BUTENE, DON'T REMOVE BUTANOL !\MECHCOMMENTS: PC4H8OH-1: THIS SPECIES HAS NO FORMATION PATHWAYS IN THE MODEL, IT SHOULD BE REMOVED, MAYBE THIS IS A PART OF THE BUTANOL CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+CH3(+M)<=>C4H8-1(+M) +1.00000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +3.91000000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11840000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H5+C2H3(+M)<=>C4H8-1(+M) +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +1.55000000E+056 -1.17900000E+001 +8.98450000E+003 / TROE / +1.98000000E-001 +2.27790000E+003 +6.00000000E+004 +5.72320000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H71-4+H(+M)<=>C4H8-1(+M) +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +3.01000000E+048 -9.32000000E+000 +5.83360000E+003 / TROE / +4.98000000E-001 +1.31400000E+003 +1.31400000E+003 +5.00000000E+004 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H8-1=C4H71-3+H +5.83000000E+026 -3.58600000E+000 +9.05160000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.59000000E+062 -1.53880000E+001 +9.83900000E+004 / PLOG / +1.00000000E-002 +2.86000000E+063 -1.53410000E+001 +1.01589000E+005 / PLOG / +1.00000000E-001 +3.25000000E+064 -1.52550000E+001 +1.05036000E+005 / PLOG / +1.00000000E+000 +1.35000000E+057 -1.27760000E+001 +1.03861000E+005 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.19900000E+000 +9.78930000E+004 / PLOG / +1.00000000E+002 +5.83000000E+026 -3.58600000E+000 +9.05160000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H8-1+H<=>C4H71-1+H2 +2.63000000E+004 +2.83000000E+000 +1.20500000E+004 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING DUP C4H8-1+H<=>C4H71-1+H2 +2.23000000E+004 +2.85000000E+000 +1.17100000E+004 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING DUP C4H8-1+O<=>C4H71-1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C4H8-1+H<=>C4H71-2+H2 +2.37000000E+004 +2.85000000E+000 +8.91700000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C4H8-1+H<=>C4H71-3+H2 +2.42000000E+003 +3.05000000E+000 +1.99500000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-3+OH +1.75000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: IN ARAMCO !\Comment: WARNING C4H8-1+CH3O2<=>C4H71-3+CH3O2H +2.70000000E+004 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3O<=>C4H71-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H +1.00000000E+011 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING C4H8-1+C3H5-A<=>C4H71-3+C3H6 +7.90000000E+010 +0.00000000E+000 +1.24000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H +1.40000000E+012 +0.00000000E+000 +1.49000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING C4H8-1+H<=>C4H71-4+H2 +3.84000000E+004 +2.87000000E+000 +6.61100000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-4+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O<=>PC4H9+OH !\Comment: WARNING C4H8-1+CH3O2<=>C4H71-4+CH3O2H +2.38000000E+003 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3O<=>C4H71-4+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING !C4H8-1+CH3<=>C4H71-1+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-1+CH4 7.19E+02 2.938 13913!SN !C4H8-1+CH3<=>C4H71-2+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-2+CH4 8.15E+05 1.87 13790.0!SN C4H8-1+CH3<=>C4H71-3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C4H8-1+CH3<=>C4H71-4+CH4 +5.40000000E+002 +3.01000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+HO2<=>C4H71-1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C4H8-1+HO2<=>C4H71-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C4H8-1+HO2<=>C4H71-3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2 C4H8-1+HO2<=>C4H71-4+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C4H8-1+O2<=>C4H71-1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+O2<=>C4H71-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+O2<=>C4H71-3+HO2 +4.88000000E+001 +3.48000000E+000 +3.48000000E+004 !\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C4H8-1+O2<=>C4H71-4+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+OH<=>C4H71-1+H2O +6.93000000E+006 +1.92000000E+000 +4.96204000E+003 !\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING C4H8-1+OH<=>C4H71-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84766000E+003 !\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING C4H8-1+OH<=>C4H71-3+H2O +1.61600000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C4H8-1+OH<=>C4H71-4+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H8-1 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6-1 !\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+CH3=C4H6-1 +3.14000000E+021 -2.43000000E+000 +3.49500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +9.66000000E+049 -1.13800000E+001 +1.32100000E+004 / PLOG / +7.89500000E-002 +8.14000000E+047 -1.07000000E+001 +1.26900000E+004 / PLOG / +1.57900000E-001 +4.36000000E+045 -9.96000000E+000 +1.20500000E+004 / PLOG / +3.15800000E-001 +1.57000000E+043 -9.17000000E+000 +1.13200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+038 -7.79000000E+000 +9.90300000E+003 / PLOG / +3.16200000E+000 +1.79000000E+034 -6.36000000E+000 +8.31400000E+003 / PLOG / +1.00000000E+001 +4.76000000E+029 -4.94000000E+000 +6.64300000E+003 / PLOG / +3.16200000E+001 +2.22000000E+025 -3.61000000E+000 +4.99900000E+003 / PLOG / +1.00000000E+002 +3.14000000E+021 -2.43000000E+000 +3.49500000E+003 / C4H6-1<=>C2H+C2H5 +3.80630000E+021 -1.33260000E+000 +1.25460000E+005 !\Author: KPS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-1+H +2.08790000E+016 -1.35000000E-001 +1.32430000E+005 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-3+H +1.32770000E+018 -6.03300000E-001 +9.80310000E+004 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-4+H +2.09730000E+030 -5.47140000E+000 +1.09460000E+005 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H71-3=C4H6+H +1.33000000E+052 -1.07500000E+001 +7.43500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.38000000E+068 -1.66600000E+001 +7.06100000E+004 / PLOG / +1.00000000E-002 +4.87000000E+041 -9.36000000E+000 +5.49300000E+004 / PLOG / +1.00000000E-001 +2.04000000E+065 -1.54700000E+001 +7.18500000E+004 / PLOG / +1.00000000E-001 +2.09000000E+035 -7.16000000E+000 +5.36700000E+004 / PLOG / +1.00000000E+000 +1.25000000E+062 -1.42000000E+001 +7.32000000E+004 / PLOG / +1.00000000E+000 +7.81000000E+029 -5.28000000E+000 +5.26000000E+004 / PLOG / +1.00000000E+001 +1.06000000E+060 -1.32700000E+001 +7.57400000E+004 / PLOG / +1.00000000E+001 +5.46000000E+024 -3.52000000E+000 +5.15500000E+004 / PLOG / +1.00000000E+002 +1.33000000E+052 -1.07500000E+001 +7.43500000E+004 / PLOG / +1.00000000E+002 +1.59000000E+019 -1.67000000E+000 +5.02200000E+004 / C4H6+H=C2H4+C2H3 +1.34000000E+034 -5.15000000E+000 +3.53200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.35000000E+073 -1.55800000E+001 +8.00800000E+004 / PLOG / +1.00000000E-002 +1.20000000E+025 -3.06000000E+000 +1.63900000E+004 / PLOG / +1.00000000E-001 +6.57000000E+040 -7.68000000E+000 +2.59300000E+004 / PLOG / +1.00000000E-001 +1.04000000E+014 +2.40000000E-001 +1.38000000E+004 / PLOG / +1.00000000E+000 +1.88000000E+040 -7.28000000E+000 +2.94200000E+004 / PLOG / +1.00000000E+000 +1.19000000E+010 +1.38000000E+000 +1.36300000E+004 / PLOG / +1.00000000E+001 +9.18000000E+035 -5.82000000E+000 +3.13600000E+004 / PLOG / +1.00000000E+001 +1.16000000E+008 +1.82000000E+000 +1.37200000E+004 / PLOG / +1.00000000E+002 +1.34000000E+034 -5.15000000E+000 +3.53200000E+004 / PLOG / +1.00000000E+002 +2.83000000E+000 +4.12000000E+000 +1.25000000E+004 / C4H6+H=C4H612+H +4.10000000E+013 +5.42000000E-001 +2.08940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.10000000E+033 -6.16000000E+000 +2.38500000E+004 / PLOG / +1.00000000E-002 +2.65000000E+014 +1.20000000E-001 +1.70200000E+004 / PLOG / +1.00000000E-001 +1.95000000E+035 -6.20000000E+000 +2.71900000E+004 / PLOG / +1.00000000E-001 +6.37000000E+013 +3.30000000E-001 +1.79800000E+004 / PLOG / +1.00000000E+000 +3.23000000E+034 -5.68000000E+000 +3.01300000E+004 / PLOG / +1.00000000E+000 +6.98000000E+009 +1.48000000E+000 +1.77600000E+004 / PLOG / +1.00000000E+001 +4.10000000E+013 +5.42000000E-001 +2.08940000E+004 / PLOG / 1.00E+02 7.87E+21 -1.670 30680 / PLOG / 1.00E+02 4.56E+12 -0.010 19300 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5% C4H6+H=C4H6-2+H 4.0630E+22 -2.40 3.5730E+04 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.00000000E+042 -9.77000000E+000 +2.81100000E+004 / PLOG / +1.00000000E-002 +4.28000000E+009 +9.20000000E-001 +1.71400000E+004 / PLOG / +1.00000000E-001 +2.71000000E+035 -7.03000000E+000 +2.88200000E+004 / PLOG / +1.00000000E-001 +8.43000000E+011 +3.10000000E-001 +1.98800000E+004 / PLOG / +1.00000000E+000 +1.95000000E+033 -5.97000000E+000 +3.18900000E+004 / PLOG / +1.00000000E+000 +1.81000000E+010 +8.50000000E-001 +2.16400000E+004 / PLOG / +1.00000000E+001 +7.64000000E+033 -5.84000000E+000 +3.70000000E+004 / PLOG / +1.00000000E+001 +2.39000000E+006 +1.97000000E+000 +2.27200000E+004 / !PLOG / +1.00000000E+002 -1.16000000E+011 +1.69000000E+000 +4.20200000E+004 / !PLOG / +1.00000000E+002 +3.63000000E-006 +6.08000000E+000 +2.34300000E+004 / PLOG / +1.00000000E+002 4.0630E+22 -2.40 3.5730E+04 / !FIT BTW. 500 AND 2000 K WITH MAE OF 30.0% C4H6+H=C4H6-1+H +9.82000000E+008 +1.82000000E+000 +3.14400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.92000000E+014 -1.40000000E-001 +2.54100000E+004 / PLOG / +1.00000000E-002 +3.01000000E+016 -1.05000000E+000 +2.09500000E+004 / PLOG / +1.00000000E-001 +3.13000000E+038 -7.79000000E+000 +3.14100000E+004 / PLOG / +1.00000000E-001 +4.36000000E+013 +0.00000000E+000 +2.24300000E+004 / PLOG / +1.00000000E+000 +2.46000000E+034 -6.07000000E+000 +3.41700000E+004 / PLOG / +1.00000000E+000 +9.85000000E+008 +1.40000000E+000 +2.32000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+038 -6.83000000E+000 +4.12700000E+004 / PLOG / +1.00000000E+001 +1.63000000E+005 +2.52000000E+000 +2.44400000E+004 / PLOG / +1.00000000E+002 +9.82000000E+008 +1.82000000E+000 +3.14400000E+004 / PLOG / +1.00000000E+002 +5.52000000E+002 +3.10000000E-001 +1.63700000E+004 / C4H6+H=C3H4-A+CH3 8.7800E+03 3.26 2.7130E+04 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.56000000E+022 -2.98000000E+000 +2.03700000E+004 / PLOG / +1.00000000E-002 +3.73000000E+022 -2.49000000E+000 +3.01300000E+004 / PLOG / +1.00000000E-001 +7.30000000E+076 -1.69700000E+001 +9.16500000E+004 / PLOG / +1.00000000E-001 +1.65000000E+025 -3.50000000E+000 +2.40600000E+004 / PLOG / +1.00000000E+000 +1.87000000E+029 -4.50000000E+000 +2.96400000E+004 / PLOG / +1.00000000E+000 +1.17000000E+127 -4.01000000E+001 +4.21400000E+004 / PLOG / +1.00000000E+001 +1.32000000E+041 -7.75000000E+000 +4.08700000E+004 / PLOG / +1.00000000E+001 +3.39000000E+005 +2.32000000E+000 +2.20800000E+004 / !PLOG / +1.00000000E+002 -1.48000000E+010 +8.80000000E-001 +2.51400000E+004 / !PLOG / +1.00000000E+002 +5.78000000E-002 +4.68000000E+000 +2.23300000E+004 / PLOG / +1.00000000E+002 8.7800E+03 3.26 2.7130E+04 / !FIT BTW. 500 AND 3000 K WITH MAE OF 10% H+C4H6=CH3+C3H4-P 4.0000e+12 0.000 7000.00!mILANO,2*A C4H6+H=C2H5+C2H2 +3.40000000E+011 +9.70000000E-001 +3.09700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.75000000E+023 -3.41000000E+000 +2.18800000E+004 / PLOG / +1.00000000E-002 +1.37000000E+019 -1.58000000E+000 +2.73200000E+004 / PLOG / +1.00000000E-001 +2.77000000E+025 -3.64000000E+000 +2.50700000E+004 / PLOG / +1.00000000E-001 +9.24000000E+040 -7.36000000E+000 +5.39700000E+004 / PLOG / +1.00000000E+000 +7.47000000E+026 -3.85000000E+000 +2.92600000E+004 / PLOG / +1.00000000E+000 +5.40000000E+017 -4.02000000E+000 +1.60300000E+004 / PLOG / +1.00000000E+001 +5.66000000E+039 -7.44000000E+000 +4.04200000E+004 / PLOG / +1.00000000E+001 +3.80000000E+007 +1.73000000E+000 +2.39400000E+004 / PLOG / +1.00000000E+002 +3.40000000E+011 +9.70000000E-001 +3.09700000E+004 / PLOG / +1.00000000E+002 +9.49000000E+004 -5.00000000E-001 +1.56300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H8-1+H<=>C2H4+C2H5 +7.02000000E+032 -5.22000000E+000 +3.17540000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +2.55000000E+006 +1.93000000E+000 +5.56400000E+003 / PLOG / +1.00000000E-003 +3.45000000E+007 +1.81000000E+000 +2.26300000E+003 / PLOG / +1.00000000E-002 +5.56000000E+006 +1.83000000E+000 +5.80200000E+003 / PLOG / +1.00000000E-002 +8.06000000E+007 +1.71000000E+000 +2.52200000E+003 / PLOG / +1.00000000E-001 +1.21000000E+009 +1.18000000E+000 +7.47200000E+003 / PLOG / +1.00000000E-001 +1.18000000E+010 +1.10000000E+000 +4.07700000E+003 / PLOG / +1.00000000E+000 +9.47000000E+016 -1.03000000E+000 +1.34130000E+004 / PLOG / +1.00000000E+000 +6.02000000E+015 -4.90000000E-001 +8.45200000E+003 / PLOG / +1.00000000E+001 +4.50000000E+028 -4.24000000E+000 +2.36180000E+004 / PLOG / +1.00000000E+001 +7.58000000E+021 -2.14000000E+000 +1.42450000E+004 / PLOG / +1.00000000E+002 +7.02000000E+032 -5.22000000E+000 +3.17540000E+004 / PLOG / +1.00000000E+002 +2.29000000E+021 -1.87000000E+000 +1.72430000E+004 / C4H8-1+H<=>C3H6+CH3 +1.32000000E+020 -1.46000000E+000 +1.53830000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +7.83000000E+009 +1.17000000E+000 +1.44200000E+003 / PLOG / +1.00000000E-003 +1.80000000E+006 +1.76000000E+000 +5.90000000E+003 / PLOG / +1.00000000E-002 +3.39000000E+010 +1.00000000E+000 +1.89500000E+003 / PLOG / +1.00000000E-002 +3.46000000E+006 +1.68000000E+000 +6.10000000E+003 / PLOG / +1.00000000E-001 +4.02000000E+008 +1.10000000E+000 +7.57400000E+003 / PLOG / +1.00000000E-001 +3.70000000E+013 +1.40000000E-001 +4.12700000E+003 / PLOG / +1.00000000E+000 +4.57000000E+019 -1.54000000E+000 +9.06100000E+003 / PLOG / +1.00000000E+000 +1.21000000E+016 -9.90000000E-001 +1.31750000E+004 / PLOG / +1.00000000E+001 +8.57000000E+023 -2.66000000E+000 +1.41400000E+004 / PLOG / +1.00000000E+001 +7.14000000E+027 -4.23000000E+000 +2.33190000E+004 / PLOG / +1.00000000E+002 +1.32000000E+020 -1.46000000E+000 +1.53830000E+004 / PLOG / +1.00000000E+002 +1.00000000E+033 -5.49000000E+000 +3.19220000E+004 / C4H8-1+H<=>PC4H9 +1.44000000E+037 -7.21000000E+000 +2.48960000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +1.35000000E+015 -2.81000000E+000 +1.57000000E+003 / PLOG / +1.00000000E-003 +4.33000000E+020 -4.16000000E+000 -2.63000000E+002 / PLOG / +1.00000000E-002 +5.20000000E+016 -2.97000000E+000 +1.99200000E+003 / PLOG / +1.00000000E-002 +1.78000000E+022 -4.33000000E+000 +1.86000000E+002 / PLOG / +1.00000000E-001 +1.91000000E+021 -3.97000000E+000 +4.63600000E+003 / PLOG / +1.00000000E-001 +1.98000000E+026 -5.18000000E+000 +2.51800000E+003 / PLOG / +1.00000000E+000 +1.90000000E+031 -6.46000000E+000 +1.19680000E+004 / PLOG / +1.00000000E+000 +3.78000000E+032 -6.63000000E+000 +7.26500000E+003 / PLOG / +1.00000000E+001 +2.10000000E+040 -8.60000000E+000 +2.10580000E+004 / PLOG / +1.00000000E+001 +8.79000000E+034 -6.91000000E+000 +1.09520000E+004 / PLOG / +1.00000000E+002 +1.44000000E+037 -7.21000000E+000 +2.48960000E+004 / PLOG / +1.00000000E+002 +7.80000000E+028 -4.79000000E+000 +1.03550000E+004 / C4H8-1+H<=>SC4H9 +1.37000000E+026 -3.79000000E+000 +8.01200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +4.07000000E+022 -4.51000000E+000 -7.71000000E+002 / PLOG / +1.00000000E-003 +3.52000000E+012 -2.15000000E+000 +1.46600000E+003 / PLOG / +1.00000000E-002 +3.90000000E+024 -4.78000000E+000 -3.40000000E+001 / PLOG / +1.00000000E-002 +1.02000000E+014 -2.28000000E+000 +1.79900000E+003 / PLOG / +1.00000000E-001 +2.03000000E+029 -5.81000000E+000 +2.97000000E+003 / PLOG / +1.00000000E-001 +1.16000000E+018 -3.13000000E+000 +4.04900000E+003 / PLOG / +1.00000000E+000 +3.53000000E+034 -6.95000000E+000 +7.52500000E+003 / PLOG / +1.00000000E+000 +5.22000000E+027 -5.53000000E+000 +1.09630000E+004 / PLOG / +1.00000000E+001 +1.19000000E+034 -6.42000000E+000 +9.81000000E+003 / PLOG / +1.00000000E+001 +4.33000000E+037 -7.92000000E+000 +2.03540000E+004 / PLOG / +1.00000000E+002 +1.37000000E+026 -3.79000000E+000 +8.01200000E+003 / PLOG / +1.00000000E+002 +2.22000000E+036 -7.06000000E+000 +2.52030000E+004 / C4H8-2+H<=>C2H4+C2H5 +5.15000000E+033 -5.39000000E+000 +3.26010000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.96000000E+006 +1.86000000E+000 +6.20900000E+003 / PLOG / +1.00000000E-002 +1.92000000E+007 +1.77000000E+000 +6.44300000E+003 / PLOG / +1.00000000E-001 +3.97000000E+009 +1.11000000E+000 +8.09700000E+003 / PLOG / +1.00000000E+000 +3.01000000E+017 -1.09000000E+000 +1.40230000E+004 / PLOG / +1.00000000E+001 +1.88000000E+029 -4.33000000E+000 +2.42970000E+004 / PLOG / +1.00000000E+002 +5.15000000E+033 -5.39000000E+000 +3.26010000E+004 / C4H8-2+H<=>C3H6+CH3 +1.23000000E+020 -1.35000000E+000 +1.57620000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +6.39000000E+009 +1.29000000E+000 +1.83400000E+003 / PLOG / +1.00000000E-002 +2.60000000E+010 +1.12000000E+000 +2.26700000E+003 / PLOG / +1.00000000E-001 +2.48000000E+013 +2.90000000E-001 +4.45600000E+003 / PLOG / +1.00000000E+000 +2.91000000E+019 -1.39000000E+000 +9.36500000E+003 / PLOG / +1.00000000E+001 +6.13000000E+023 -2.53000000E+000 +1.44630000E+004 / PLOG / +1.00000000E+002 +1.23000000E+020 -1.35000000E+000 +1.57620000E+004 / C4H8-2+H<=>PC4H9 +5.17000000E+036 -6.98000000E+000 +2.50630000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.90000000E+014 -2.55000000E+000 +1.72900000E+003 / PLOG / +1.00000000E-002 +1.41000000E+016 -2.71000000E+000 +2.13300000E+003 / PLOG / +1.00000000E-001 +4.31000000E+020 -3.69000000E+000 +4.71900000E+003 / PLOG / +1.00000000E+000 +4.03000000E+030 -6.17000000E+000 +1.20200000E+004 / PLOG / +1.00000000E+001 +5.19000000E+039 -8.33000000E+000 +2.11370000E+004 / PLOG / +1.00000000E+002 +5.17000000E+036 -6.98000000E+000 +2.50630000E+004 / C4H8-2+H<=>SC4H9 +3.27000000E+025 -3.51000000E+000 +8.14500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.34000000E+021 -4.21000000E+000 -6.02000000E+002 / PLOG / +1.00000000E-002 +6.79000000E+023 -4.46000000E+000 +8.20000000E+001 / PLOG / +1.00000000E-001 +2.85000000E+028 -5.47000000E+000 +3.00300000E+003 / PLOG / +1.00000000E+000 +5.45000000E+033 -6.61000000E+000 +7.55900000E+003 / PLOG / +1.00000000E+001 +2.33000000E+033 -6.11000000E+000 +9.89300000E+003 / PLOG / +1.00000000E+002 +3.27000000E+025 -3.51000000E+000 +8.14500000E+003 / !DONG 0403!C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK /MSC ANALYSIS WITH CHEMDIS !DONG 0403!PLOG / +1.0000000E-003 +2.9800000E+007 +1.8600000E+000 +3.5750000E+003 / !DONG 0403!PLOG / +1.0000000E-003 +1.5500000E+004 +2.3200000E+000 +7.0490000E+003 / !DONG 0403!PLOG / +1.0000000E-002 +6.1100000E+007 +1.7700000E+000 +3.7940000E+003 / !DONG 0403!PLOG / +1.0000000E-002 +2.3600000E+004 +2.2700000E+000 +7.1770000E+003 / !DONG 0403!PLOG / +1.0000000E-001 +4.7800000E+009 +1.2400000E+000 +5.1520000E+003 / !DONG 0403!PLOG / +1.0000000E-001 +6.6000000E+005 +1.8600000E+000 +8.2010000E+003 / !DONG 0403!PLOG / +1.0000000E+000 +1.0200000E+015 -2.5000000E-001 +9.2330000E+003 / !DONG 0403!PLOG / +1.0000000E+000 +1.1500000E+012 +1.1000000E-001 +1.2789000E+004 / !DONG 0403!PLOG / +1.0000000E+001 +6.5100000E+020 -1.8200000E+000 +1.4806000E+004 / !DONG 0403!PLOG / +1.0000000E+001 +8.8000000E+023 -3.1700000E+000 +2.2546000E+004 / !DONG 0403!PLOG / +1.0000000E+002 +4.4400000E+019 -1.3700000E+000 +1.7409000E+004 / !DONG 0403!PLOG / +1.0000000E+002 +3.7200000E+031 -5.1600000E+000 +3.2234000E+004 / C4H8-1+H<=>C4H8-2+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 !C5H10-1+H<=>C5H10-2+H, Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.13970471E+006 +2.19098257E+000 +4.47777098E+003 / ! Mean Error = 0.34 Max Error = 0.70 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +5.35017843E+011 +5.65128682E-001 +8.08622420E+003 / ! Mean Error = 1.78 Max Error = 3.75 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.01661348E+019 -1.55491233E+000 +1.38675893E+004 / ! Mean Error = 1.61 Max Error = 3.12 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +5.76162919E+017 -9.35851505E-001 +1.63693033E+004 / ! Mean Error = 6.71 Max Error = 16.88 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +6.37751035E+002 +3.56897570E+000 +1.22710156E+004 / ! Mean Error = 11.31 Max Error = 29.46 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +1.21970567E-014 +8.42230129E+000 +6.17748467E+003 / ! Mean Error = 7.26 Max Error = 22.84 Tmin= 500.00 TMax= 1500.00 SC4H9<=>PC4H9 +6.02000000E+045 -1.00700000E+001 +5.33990000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +9.60000000E+037 -1.10400000E+001 +3.88400000E+004 / PLOG / +1.00000000E-002 +6.05000000E+040 -1.12600000E+001 +3.94610000E+004 / PLOG / +1.00000000E-001 +1.64000000E+047 -1.24900000E+001 +4.31120000E+004 / PLOG / +1.00000000E+000 +6.53000000E+055 -1.42700000E+001 +5.03510000E+004 / PLOG / +1.00000000E+001 +2.13000000E+056 -1.37100000E+001 +5.48660000E+004 / PLOG / +1.00000000E+002 +6.02000000E+045 -1.00700000E+001 +5.33990000E+004 / PC4H9<=>C2H4+C2H5 +1.48000000E+029 -4.71000000E+000 +3.59500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.44000000E+034 -8.10000000E+000 +2.83970000E+004 / PLOG / +1.00000000E-002 +1.11000000E+039 -9.05000000E+000 +3.18910000E+004 / PLOG / +1.00000000E-001 +7.74000000E+042 -9.78000000E+000 +3.57710000E+004 / PLOG / +1.00000000E+000 +7.47000000E+043 -9.67000000E+000 +3.87220000E+004 / PLOG / +1.00000000E+001 +2.06000000E+039 -7.97000000E+000 +3.89550000E+004 / PLOG / +1.00000000E+002 +1.48000000E+029 -4.71000000E+000 +3.59500000E+004 / PC4H9<=>C3H6+CH3 +2.23000000E+042 -8.68000000E+000 +5.66010000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.71000000E+025 -5.81000000E+000 +3.49650000E+004 / PLOG / +1.00000000E-002 +1.85000000E+027 -6.01000000E+000 +3.54810000E+004 / PLOG / +1.00000000E-001 +2.46000000E+032 -7.16000000E+000 +3.86370000E+004 / PLOG / +1.00000000E+000 +2.05000000E+042 -9.61000000E+000 +4.64150000E+004 / PLOG / +1.00000000E+001 +4.98000000E+048 -1.09700000E+001 +5.44560000E+004 / PLOG / +1.00000000E+002 +2.23000000E+042 -8.68000000E+000 +5.66010000E+004 / SC4H9<=>C2H4+C2H5 +9.94000000E+042 -8.70000000E+000 +6.12030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.30000000E+025 -5.75000000E+000 +3.93430000E+004 / PLOG / +1.00000000E-002 +4.12000000E+027 -5.94000000E+000 +3.98590000E+004 / PLOG / +1.00000000E-001 +5.57000000E+032 -7.10000000E+000 +4.30290000E+004 / PLOG / +1.00000000E+000 +4.54000000E+042 -9.54000000E+000 +5.08390000E+004 / PLOG / +1.00000000E+001 +1.06000000E+049 -1.09000000E+001 +5.88990000E+004 / PLOG / +1.00000000E+002 +9.94000000E+042 -8.70000000E+000 +6.12030000E+004 / SC4H9<=>C3H6+CH3 +4.79000000E+026 -4.01000000E+000 +3.68980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +2.89000000E+040 -9.76000000E+000 +3.36010000E+004 / PLOG / +1.00000000E-002 +1.80000000E+044 -1.05000000E+001 +3.70070000E+004 / PLOG / +1.00000000E-001 +2.51000000E+046 -1.07300000E+001 +4.02370000E+004 / PLOG / +1.00000000E+000 +4.74000000E+044 -9.85000000E+000 +4.18410000E+004 / PLOG / +1.00000000E+001 +3.79000000E+037 -7.44000000E+000 +4.06040000E+004 / PLOG / +1.00000000E+002 +4.79000000E+026 -4.01000000E+000 +3.68980000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H8-1+O<=>NC3H7+HCO +7.45000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-1+O=>CH2CO+C2H5+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-1+O=>C2H5CHCO+H+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H8-1+OH<=>PC4H8OH-2 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +1.65000000E+039 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +5.58000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +2.55000000E+063 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +2.57000000E+026 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +2.90000000E+072 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +2.33000000E+023 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +2.30000000E+026 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +4.47000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +1.24000000E+025 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +6.87000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +1.48000000E+021 -2.39000000E+000 +5.54300000E+003 / C4H8-1+OH<=>SC4H8OH-1 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-4+O2<=>C4H6+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ C4H71-3+O2<=>C4H71-3O2 +9.14000000E+002 +2.17900000E+000 -2.20000000E+003 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING C4H71-3+O2<=>C4H72-1O2 +4.57000000E+002 +2.17900000E+000 -2.20000000E+003 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+O<=>C2H3CHO+CH3 +6.03000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+HO2<=>C4H7O2-1+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.88500000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.46500000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / C4H71-3+HO2<=>SC3H5CHO+H2O +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.45000000E-001 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +3.17500000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +3.02500000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +1.55000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+HO2<=>C4H71-O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C4H71-3+HO2<=>C2H3COCH3+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-4+HO2<=>C4H7O1-4+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-4+CH3O2<=>C4H7O1-4+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H71-O<=>AC3H5OCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>CH2CH2COCH3 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>CH2CH2COCH3 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>SC3H5OCH2-1 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>C3H6CHO-2 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H6CHO-2 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H7O2-1<=>C3H6+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>SC3H5CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H5-S+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>SC3H5CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>C3H5-S+CH2O +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>SC3H5CHO+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>C3H6+HCO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>C2H3COCH3+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>C2H4+CH3CO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C3H5-A+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C2H3COCH3+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H3+CH3CHO +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H3COCH3+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H4+CH3CO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C4H71-3+O2<=>C4H6+HO2 +3.18000000E-003 +4.83000000E+000 +1.26385920E+004 !\Author: YL !\Ref: DIRECT CALCULATION FROM THE STATED AUTHOR !\Comment: WARNING C4H71-3+H<=>C4H6+H2 +3.16000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H71-3+C2H5<=>C4H6+C2H6 +3.98000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING C4H71-3+C2H3<=>C4H6+C2H4 +3.98000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING C3H5-A+C4H71-3<=>C3H6+C4H6 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 !\Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING PLOG / +1.00000000E+000 +4.77000000E+040 -9.30000000E+000 +1.24700000E+004 / PLOG / +4.00000000E+000 +3.97000000E+032 -6.80000000E+000 +9.18000000E+003 / PLOG / +1.00000000E+001 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 / C4H71-3+C2H5<=>C4H8-1+C2H4 +2.59000000E+012 +0.00000000E+000 -1.31000000E+002 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING C4H71-3+CH3O<=>C4H8-1+CH2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6-1 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H8-2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-S+CH3(+M)<=>C4H8-2(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +8.54000000E+058 -1.19400000E+001 +9.76980000E+003 / TROE / +1.75000000E-001 +1.34060000E+003 +6.00000000E+004 +1.01398000E+004 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H2 / +3.0000 / C2H6 / +3.0000 / C2H4 / +3.0000 / H2O / +6.0000 / C4H8-2<=>C3H5-A+CH3 +7.50000000E+065 -1.56000000E+001 +9.73000000E+004 !\Author: WARNING !\Ref: ASSUME BY THIS WORK !\Comment: WARNING C4H8-2=C4H71-3+H 1.00E+00 0.000 0 !\AUTHOR: SN!WAGNON1@LLNL.GOV! A*2(DEG) AS C3H6=C3H5-A+H YE PROCI 35 (2015) 223-230 PLOG / 1.00E-02 1.83E+75 -17.610 120370 / PLOG / 1.00E-02 5.96E+54 -12.320 101200 / PLOG / 1.00E-01 3.46E+70 -16.010 119510 / PLOG / 1.00E-01 2.76E+43 -8.870 96365 / PLOG / 1.00E+00 2.16E+71 -15.910 124860 / PLOG / 1.00E+00 1.26E+43 -8.510 98004 / PLOG / 1.00E+01 1.28E+66 -14.219 124980 / PLOG / 1.00E+01 9.46E+35 -6.260 95644 / PLOG / 1.00E+02 1.61E+57 -11.520 121820 / PLOG / 1.00E+02 8.70E+28 -4.060 93114 / C4H72-2+H=C4H8-2 1.00E+00 0.000 0 !\AUTHOR: SN !WAGNON1@LLNL.GOV! AS C3H5-T+H=C3H6 YE PROCI 35 (2015) 223-230 PLOG / 1.00E-02 4.96E+60 -15.160 17958 / PLOG / 1.00E-02 1.49E+48 -11.990 7203 / PLOG / 1.00E-01 3.20E+62 -15.130 20123 / PLOG / 1.00E-01 6.76E+46 -11.090 7630 / PLOG / 1.00E+00 2.31E+60 -14.030 21860 / PLOG / 1.00E+00 1.09E+40 -8.660 6448 / PLOG / 1.00E+01 3.69E+54 -11.970 22107 / PLOG / 1.00E+01 2.38E+31 -5.730 4506 / PLOG / 1.00E+02 1.15E+50 -10.370 23293 / PLOG / 1.00E+02 5.69E+25 -3.830 3250 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H8-2+OH<=>C4H71-3+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2 / 2 !\Comment: WARNING C4H8-2+OH<=>C4H72-2+H2O +6.00000000E+006 +1.97000000E+000 +2.84590000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1 *2 !\Comment: WARNING C4H8-2+HO2<=>C4H71-3+H2O2 +6.90000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2 C4H8-2+HO2<=>C4H72-2+H2O2 +3.12000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 *2 !\Comment: WARNING C4H8-2+H<=>C4H71-3+H2 +5.62000000E+002 +3.50000000E+000 +1.62700000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !*2 EA-1 !\Comment: WARNING C4H8-2+H<=>C4H72-2+H2 +8.47000000E+004 +2.76000000E+000 +9.30400000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING !C4H8-2+H<=>C4H72-2+H2 +9.62800000E+005 +2.43600000E+000 +1.02493000E+004 !analogy from c5h10-2\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction !C4H8-2+O<=>C4H71-3+OH +2.1900000E+011 +8.1000000E-001 +7.5500000E+003 !\AUTHOR: !\REF:IN ARAMCO C4H8-2+O<=>C4H71-3+OH +1.93600000E-002 +4.54000000E+000 -2.46980000E+003 !by analogy from C3H6\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. !C4H8-2+O<=>C4H72-2+OH +1.2060000E+011 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 C4H8-2+O<=>C4H72-2+OH +1.20600000E+011 +7.00000000E-001 +7.63200000E+003 !\AUTHOR: SD !\REF: ANALOGY WITH C2H4+O C4H8-2+O2<=>C4H71-3+HO2 +7.74000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: CWZ !\Ref: DIRECT CALCULATION BY STATED AUTHOR !\Comment: WARNING C4H8-2+O2<=>C4H72-2+HO2 +2.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O2 !*2 !\Comment: WARNING !C4H8-2+CH3<=>C4H71-3+CH4 +7.1400000E+000 +3.5700000E+000 +7.6420000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) !C4H8-2+CH3<=>C4H71-3+CH4 +1.5780000E+002 +3.2400000E+000 +7.0300000E+003 !analogy from c5h10-2\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C4H8-2+CH3<=>C4H71-3+CH4 1.11E+02 3.27E+00 7.15E+03!SN !C4H8-2+CH3<=>C4H72-2+CH4 +1.6800000E+000 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 C4H8-2+CH3<=>C4H72-2+CH4 1.63E+06 1.87 13790.0 !\Author: SD !\Ref:Wang, Kun, ET AL. "Fundamentally-based kinetic model for propene pyrolysis." Combustion and Flame 162.12 (2015): 4456-4470.!\Comment: WARNING C4H8-2+CH3O<=>C4H71-3+CH3OH +1.80000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H72-2<=>C4H6-2+H +7.87000000E+009 +1.16000000E+000 +3.61730020E+004 !\Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING C4H72-2<=>C4H612+H +9.54000000E+007 +1.81000000E+000 +3.89928380E+004 !\Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING C4H72-2=C3H4-P+CH3 +2.03000000E+050 -1.06900000E+001 +5.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.24000000E+075 -1.97600000E+001 +5.51100000E+004 / PLOG / +1.00000000E-002 +5.29000000E+042 -9.85000000E+000 +4.08200000E+004 / PLOG / +1.00000000E-001 +1.19000000E+069 -1.73600000E+001 +5.45800000E+004 / PLOG / +1.00000000E-001 +7.53000000E+038 -8.44000000E+000 +4.03000000E+004 / PLOG / +1.00000000E+000 +4.60000000E+061 -1.47100000E+001 +5.37200000E+004 / PLOG / +1.00000000E+000 +1.99000000E+036 -7.52000000E+000 +3.98900000E+004 / PLOG / +1.00000000E+001 +1.80000000E+056 -1.27500000E+001 +5.37400000E+004 / PLOG / +1.00000000E+001 +5.55000000E+031 -5.94000000E+000 +3.90300000E+004 / PLOG / +1.00000000E+002 +2.03000000E+050 -1.06900000E+001 +5.35000000E+004 / PLOG / +1.00000000E+002 +1.65000000E+026 -4.04000000E+000 +3.79100000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ !C4H8-2+OH<=>SC4H8OH-3 +1.4000000E+006 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519 C526 !\COMMENT !*2*0.25*2 C4H8-2+OH<=>SC4H8OH-3 7.47E+14 -0.71 -503.2 !\AUTHOR: SD !\REF:Antonov, Ivan O., et al. The Journal of Physical Chemistry A119.28 (2015): 7742-7752. PLOG/ 9.87E-04 1.10E+39 -9.21 3565 / PLOG/ 9.87E-04 3.72E-40 15.6 -10400 / ! fit btw. 100 and 1100 K with MAE of 7.1%, 22.9% PLOG/ 9.87E-03 1.70E+63 -16.67 12600 / PLOG/ 9.87E-03 1.71E+26 -4.9 877.9 / ! fit btw. 100 and 1200 K with MAE of 6.1%, 12.4% PLOG/ 9.87E-02 1.93E+72 -19.02 18940 / PLOG/ 9.87E-02 1.55E+23 -3.72 566.5 / ! fit btw. 100 and 1300 K with MAE of 4.6%, 8.5% PLOG/ 9.87E-01 1.53E+26 -4.36 3215 / PLOG/ 9.87E-01 2.98E+26 -5.01 881.1 / ! fit btw. 100 and 1500 K with MAE of 6.1%, 14.6% PLOG/ 9.87E+00 8.24E+24 -4.41 722 / PLOG/ 9.87E+00 4.58E+20 -2.5 2160 / ! fit btw. 100 and 1800 K with MAE of 5.4%, 13.3% PLOG/ 9.87E+01 3.72E+18 -2.03 -0.4 / PLOG/ 9.87E+01 9.84E+20 -2.39 5543 / ! fit btw. 100 and 2000 K with MAE of 3.4%, 8.5% SC3H5OH+CH3<=>SC4H8OH-3 +6.40000000E+006 +1.67089580E+000 +1.02702430E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H8-2+O<=>CH3+C2H5CO +7.45000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-2+O=>CH2CO+C2H5+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-2+O=>C2H5CHCO+H+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2<=>RO2 \A \N \EA !___________________________________________________________________________________________________________ !DONG 0303!C4H72-2+O2<=>C4H72-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !DONG 0303!C4H72-2O2<=>CH3CHCOCH3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A ! C4H72-2+O2<=>C4H72-2O2 4.64E+30 -5.51 7330.0 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184!\Comment: WARNING PLOG/ 1.000E-02 2.83E+31 -7.74 5061.0/ ! fit btw. 500 and 1000 K with MAE of 0.5%, 1.2% PLOG/ 1.000E-01 7.42E+39 -9.66 6052.0/ ! fit btw. 500 and 1150 K with MAE of 0.6%, 1.3% PLOG/ 1.000E+00 5.52E+42 -9.87 8633.0/ ! fit btw. 500 and 1300 K with MAE of 1.5%, 3.9% PLOG/ 1.000E+01 1.07E+39 -8.28 9362.0/ ! fit btw. 500 and 1550 K with MAE of 5.1%, 12.5% PLOG/ 1.000E+02 4.64E+30 -5.51 7330.0/ ! fit btw. 500 and 1800 K with MAE of 8.5%, 19.5% C4H72-2+O2<=>CH3CO+CH3CHO 9.27E+21 -2.74 9364.0 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184!\Comment: WARNING PLOG/ 1.000E-02 4.13E+20 -2.57 2366.0/ ! fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG/ 1.000E-01 5.55E+20 -2.61 2458.0/ ! fit btw. 500 and 2200 K with MAE of 1.5%, 4.3% PLOG/ 1.000E+00 9.03E+22 -3.21 4296.0/ ! fit btw. 500 and 2200 K with MAE of 2.2%, 6.3% PLOG/ 1.000E+01 1.36E+25 -3.76 7614.0/ ! fit btw. 500 and 2200 K with MAE of 4.4%, 22.5% PLOG/ 1.000E+02 9.27E+21 -2.74 9364.0/ ! fit btw. 500 and 2200 K with MAE of 9.1%, 27.2% C4H72-2O2<=>CH3CO+CH3CHO 3.006E+29 -5.11 3.6581E+04 !100ATM REFIT\Author: SD !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C4H72-2O2=>CH3+CO+CH3CHO 7.014E+29 -5.11 3.6581E+04 !100ATM REFIT\Author: SD !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG/1.000E-02 3.88E+174 -55.52 60320.0/ PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ PLOG/1.000E-01 2.11E+67 -17.25 48120.0/ PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ PLOG/1.000E+00 2.02E+34 -6.88 34370.0/ PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ PLOG/1.000E+01 2.40E+32 -6.06 35500.0/ PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ PLOG/1.000E+02 1.33E+30 -5.19 36800.0/ PLOG/1.000E+02 1.09E+03 1.81 18100.0/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H8-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H71-1OH+H<=>PC4H8OH-1 +4.26794970E+012 +4.92750690E-001 +4.44457660E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING NC3H7CHO+H<=>PC4H8OH-1 +9.80000000E+010 +1.19205560E+000 +8.78556580E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H3OH+C2H5<=>PC4H8OH-1 +3.00000000E+006 +1.83442280E+000 +7.33792310E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-1OH+H<=>PC4H8OH-2 +1.60000000E+010 +1.11403300E+000 +4.38923770E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H72-1OH+H<=>PC4H8OH-2 +2.70000000E+011 -1.34331620E-001 +1.58465880E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C3H6+CH2OH<=>PC4H8OH-3 +7.00000000E+003 +2.42680730E+000 +7.06351430E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-4OH+H<=>PC4H8OH-3 +1.50000000E+011 +8.82811620E-001 +2.75062940E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C3H6+CH2OH<=>PC4H8OH-4 +7.00000000E+003 +2.42680730E+000 +7.06351430E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-4OH+H<=>PC4H8OH-4 +1.50000000E+011 +8.82811620E-001 +2.75062940E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C4H71-1OH\C4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-1OH+OH<=>C4H63,1-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-2OH+OH<=>C4H63,1-2OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-4OH+OH<=>C4H64,2-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H72-1OH+OH<=>C4H64,2-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.36920000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+HO2<=>C4H64,2-1OH+H2O2 +1.72500000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+OH<=>C4H63,1-1OH+H2O +2.69000000E+006 +2.20000000E+000 -4.36920000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+HO2<=>C4H63,1-1OH+H2O2 +2.30000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H63,1-1OH<=>C4H5OH-13+H +7.72200000E+012 +4.88000000E-001 +4.39400000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING C4H612+OH=C4H63,1-2OH +5.29000000E+008 +1.20000000E+000 -8.25000000E+002 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING !C4H5OH-13<=>C4H5-N+OH +5.61000000E+021 -1.61200000E+000 +1.06000000E+005 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING C4H5OH-13<=>C2H3+CH2CHO +2.81600000E+024 -2.38100000E+000 +9.01300000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C4H71-1OH\C4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET12OH\NC4KET21OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5CHOHCO<=>C3H6OH1-1+CO +5.78000000E+014 +0.00000000E+000 +1.68435100E+004 !\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ HOCHCHO+O<=>CHOCHO+OH +1.46000000E-003 +4.73000000E+000 +1.72700000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+OH<=>CHOCHO+H2O +5.81000000E-003 +4.28000000E+000 -3.56000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+H<=>CHOCHO+H2 +9.45000000E+002 +3.14000000E+000 +8.70110000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+HO2<=>CHOCHO+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+CH3<=>CHOCHO+CH4 +2.03500000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+CH3O2<=>CHOCHO+CH3O2H +3.23600000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H4COCH2OH<=>CH3CHCO+CH2OH +9.44000000E+029 -4.93000000E+000 +3.83300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC4H9<=>C3H6+CH3 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET12OH\NC4KET21OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HOCH2CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOCH2CHO+O2<=>HOCH2CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+O<=>HOCH2CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+H<=>HOCH2CO+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+OH<=>HOCH2CO+H2O 3.73e+04 2.60 -2300 !!KUKKADAPU1@LLNL.GOV, RATE RULE FOR ABST FROM ALDEHYDIC HYDROGEN !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+HO2<=>HOCH2CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3<=>HOCH2CO+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ !HOCH2CO<=>CH2OH+CO +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO HOCH2CO(+M)<=>CH2OH+CO(+M) +1.07000000E+012 +6.30000000E-001 +1.69000000E+004 !\Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: ANALOGY WITH CH3CO<=>CH3+CO LOW / +5.65000000E+018 -9.70000000E-001 +1.46000000E+004 / TROE / +6.29000000E-001 +8.73000000E+009 +5.52000000E+000 +7.60000000E+007 / !=========================================================================================================== !\ENDSUBSPECIES: HOCH2CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET24OH-1\NC4KET24OH-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ CH3COCHOH<=>CH3COCH2O +5.48000000E+045 -1.16300000E+001 +4.43280000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET24OH-1\NC4KET24OH-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: SC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !\MECHCOMMENTS: C4H71-3OH AND RELATED ALCOHOL SPECIES HAVE NO CHEMISTRY, MUST ADD FROM 16_09 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3OH+C2H5<=>SC4H8OH-1 +6.40000000E+006 +1.67089580E+000 +1.02702430E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-2OH+H<=>SC4H8OH-2 +1.40000000E+008 +1.51550210E+000 +2.18841420E+002 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H5COCH3+H<=>SC4H8OH-2 +7.00000000E+007 +1.80134210E+000 +1.32231220E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ SC4H8OH-1<=>PC4H8OH-3 +2.90000000E+008 +1.37714320E+000 +3.78659710E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING SC4H8OH-1<=>PC4H8OH-4 +2.90000000E+008 +1.37714320E+000 +3.78659710E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C4H71-3OH\C4H72-2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-3OH+OH<=>C4H63,1-3OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H72-2OH+OH<=>C4H63,1-3OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: \REF !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H63,1-3OH<=>C4H6+OH +7.03500000E+016 -1.01200000E+000 +3.60700000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C4H71-3OH\C4H72-2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET23OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COHCO+CH3<=>CH3COCOHCH3 +1.23000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ CH3COHCO+OH<=>SC2H4OH+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING CH3COHCO+H<=>SC2H4OH+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET23OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2COHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC2H2OH+HCO<=>CH2COHCHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2COHCHO+H<=>CH2COHCO+H2 +1.34000000E+013 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+O<=>CH2COHCO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+OH<=>CH2COHCO+H2O +9.24000000E+006 +1.50000000E+000 -9.62000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+O2<=>CH2COHCO+HO2 +1.00500000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+HO2<=>CH2COHCO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3<=>CH2COHCO+CH4 +2.60800000E+006 +1.78000000E+000 +5.91100000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+C2H3<=>CH2COHCO+C2H4 +1.74000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3O<=>CH2COHCO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ SC2H2OH+CO<=>CH2COHCO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2COHCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC2H2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ SC2H2OH<=>C2H2OH +2.65000000E+036 -8.86000000E+000 +5.10190000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ SC2H2OH<=>CH2CO+H +5.69000000E+052 -1.33800000E+001 +4.50490000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !SC2H2OH<=>HCCOH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH=HCCOH+H 1.5720E+12 0.64 50292 !was error in Mechchecker, UPDATED FROM RMG !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ SC2H2OH+O2<=>CH2CO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING SC2H2OH+O2<=>HCCOH+HO2 +5.51200000E+003 +2.49500000E+000 -4.14000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC2H2OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: SC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.93000000E+013 -7.10000000E-001 +1.03400000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.21000000E+026 -5.09000000E+000 +5.75500000E+003 / PLOG / +1.00000000E-003 +2.45000000E+021 -4.19000000E+000 +6.83700000E+003 / PLOG / +1.00000000E-002 +1.41000000E+031 -6.55000000E+000 +8.78100000E+003 / PLOG / +1.00000000E-002 +1.40000000E+030 -6.75000000E+000 +1.15540000E+004 / PLOG / +1.00000000E-001 +5.08000000E+034 -7.53000000E+000 +1.17020000E+004 / PLOG / +1.00000000E-001 +9.11000000E+039 -9.56000000E+000 +1.78340000E+004 / PLOG / +1.00000000E+000 +1.67000000E+034 -7.27000000E+000 +1.34180000E+004 / PLOG / +1.00000000E+000 +5.16000000E+042 -1.01700000E+001 +2.24120000E+004 / PLOG / +1.00000000E+001 +2.82000000E+028 -5.41000000E+000 +1.33180000E+004 / PLOG / +1.00000000E+001 +6.07000000E+032 -6.94000000E+000 +2.27380000E+004 / PLOG / +4.00000000E+001 +2.50000000E+022 -3.52000000E+000 +1.23140000E+004 / PLOG / +4.00000000E+001 +3.88000000E+020 -3.14000000E+000 +2.06770000E+004 / PLOG / +1.00000000E+002 +2.82000000E+017 -1.99000000E+000 +1.12860000E+004 / PLOG / +1.00000000E+002 +3.32000000E+010 -3.00000000E-002 +1.85520000E+004 / PLOG / +2.00000000E+002 +1.93000000E+013 -7.10000000E-001 +1.03400000E+004 / PLOG / +2.00000000E+002 +1.22000000E+002 +2.57000000E+000 +1.66230000E+004 / IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.32000000E+012 -2.50000000E-001 +1.02850000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.26000000E+025 -4.69000000E+000 +5.75500000E+003 / PLOG / +1.00000000E-003 +3.22000000E+023 -4.69000000E+000 +5.34100000E+003 / PLOG / +1.00000000E-002 +1.44000000E+030 -6.15000000E+000 +8.78500000E+003 / PLOG / +1.00000000E-002 +4.80000000E+028 -6.18000000E+000 +8.46100000E+003 / PLOG / +1.00000000E-001 +4.78000000E+033 -7.11000000E+000 +1.16950000E+004 / PLOG / +1.00000000E-001 +1.71000000E+032 -7.16000000E+000 +1.14100000E+004 / PLOG / +1.00000000E+000 +1.40000000E+033 -6.84000000E+000 +1.33950000E+004 / PLOG / +1.00000000E+000 +1.53000000E+032 -7.02000000E+000 +1.33780000E+004 / PLOG / +1.00000000E+001 +2.12000000E+027 -4.96000000E+000 +1.32770000E+004 / PLOG / +1.00000000E+001 +5.55000000E+029 -6.14000000E+000 +1.51000000E+004 / PLOG / +4.00000000E+001 +1.78000000E+021 -3.07000000E+000 +1.22650000E+004 / PLOG / +4.00000000E+001 +1.72000000E+026 -4.97000000E+000 +1.58490000E+004 / PLOG / +1.00000000E+002 +1.97000000E+016 -1.53000000E+000 +1.12340000E+004 / PLOG / +1.00000000E+002 +4.46000000E+021 -3.51000000E+000 +1.56440000E+004 / PLOG / +2.00000000E+002 +1.32000000E+012 -2.50000000E-001 +1.02850000E+004 / PLOG / +2.00000000E+002 +5.06000000E+016 -1.96000000E+000 +1.49790000E+004 / IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH +3.74000000E+025 -4.06000000E+000 +1.51180000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +3.03000000E+037 -8.35000000E+000 +6.94000000E+003 / PLOG / +1.00000000E-002 +1.07000000E+042 -9.64000000E+000 +9.96500000E+003 / PLOG / +1.00000000E-001 +9.22000000E+043 -1.01200000E+001 +1.24270000E+004 / PLOG / +1.00000000E+000 +1.14000000E+042 -9.42000000E+000 +1.38060000E+004 / PLOG / +1.00000000E+001 +1.80000000E+038 -8.13000000E+000 +1.51310000E+004 / PLOG / +4.00000000E+001 +1.61000000E+034 -6.80000000E+000 +1.56910000E+004 / PLOG / +1.00000000E+002 +7.00000000E+029 -5.41000000E+000 +1.55520000E+004 / PLOG / +2.00000000E+002 +3.74000000E+025 -4.06000000E+000 +1.51180000E+004 / IC4H8OH-TI+O2<=>IC3H6OHCHO+OH +3.03000000E+004 +2.08000000E+000 +1.38540000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.59000000E+015 -1.63000000E+000 +8.94700000E+003 / PLOG / +1.00000000E-002 +5.07000000E+020 -3.24000000E+000 +1.19380000E+004 / PLOG / +1.00000000E-001 +5.00000000E+025 -4.66000000E+000 +1.52510000E+004 / PLOG / +1.00000000E+000 +3.18000000E+026 -4.79000000E+000 +1.73880000E+004 / PLOG / +1.00000000E+001 +6.00000000E+020 -2.95000000E+000 +1.72970000E+004 / PLOG / +4.00000000E+001 +1.70000000E+014 -9.10000000E-001 +1.60990000E+004 / PLOG / +1.00000000E+002 +7.91000000E+008 +7.30000000E-001 +1.49130000E+004 / PLOG / +2.00000000E+002 +3.03000000E+004 +2.08000000E+000 +1.38540000E+004 / IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH +7.18000000E+024 -3.99000000E+000 +1.67470000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +4.39000000E+048 -1.18800000E+001 +1.16030000E+004 / PLOG / +1.00000000E-002 +9.82000000E+050 -1.24900000E+001 +1.41430000E+004 / PLOG / +1.00000000E-001 +3.43000000E+049 -1.19400000E+001 +1.55610000E+004 / PLOG / +1.00000000E+000 +2.43000000E+045 -1.05600000E+001 +1.64150000E+004 / PLOG / +1.00000000E+001 +4.98000000E+039 -8.68000000E+000 +1.74730000E+004 / PLOG / +4.00000000E+001 +7.99000000E+033 -6.83000000E+000 +1.75020000E+004 / PLOG / +1.00000000E+002 +1.02000000E+029 -5.28000000E+000 +1.71650000E+004 / PLOG / +2.00000000E+002 +7.18000000E+024 -3.99000000E+000 +1.67470000E+004 / IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH +1.27000000E-021 +1.04100000E+001 +1.37330000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +5.10000000E+024 -4.31000000E+000 +1.30090000E+004 / PLOG / +1.00000000E-002 +6.91000000E+033 -6.97000000E+000 +1.79350000E+004 / PLOG / +1.00000000E-001 +1.74000000E+041 -9.03000000E+000 +2.36130000E+004 / PLOG / +1.00000000E+000 +2.26000000E+036 -7.32000000E+000 +2.56330000E+004 / PLOG / +1.00000000E+001 +3.15000000E+017 -1.40000000E+000 +2.27820000E+004 / PLOG / +4.00000000E+001 +9.35000000E+000 +3.71000000E+000 +1.91140000E+004 / PLOG / +1.00000000E+002 +5.59000000E-012 +7.46000000E+000 +1.61560000E+004 / PLOG / +2.00000000E+002 +1.27000000E-021 +1.04100000E+001 +1.37330000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H15DE2M !\MECHCOMMENTS: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM !\MECHCOMMENTS: IC4H8OH HAS NOT CONSUMPTION PATHWAYS, KPS, 12 / 05 / 2016 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+IC4H7<=>C3H4-A+AC5H10 +1.31000000E+054 -1.29950000E+001 +1.67420000E+004 !\Author: NL \REF !\Ref: WARNING !\Comment: WARNING PLOG / +3.90000000E-002 +3.76000000E+065 -1.59350000E+001 +2.02510000E+004 / PLOG / +7.80000000E-002 +8.65000000E+058 -1.44900000E+001 +1.85660000E+004 / PLOG / +1.56000000E-001 +1.31000000E+054 -1.29950000E+001 +1.67420000E+004 / IC4H7+IC4H7<=>H15DE25DM +1.25000000E+034 -6.32000000E+000 +9.78632700E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +7.99000000E-002 +1.80000000E+055 -1.26190000E+001 +2.02679640E+004 / PLOG / +1.86700000E-001 +1.53000000E+060 -1.40320000E+001 +2.32187840E+004 / PLOG / +3.46700000E-001 +1.25000000E+034 -6.32000000E+000 +9.78632700E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H15DE25DM+H<=>H15DE25DM-S+H2 +2.42000000E+003 +3.05000000E+000 +1.99500000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O2<=>H15DE25DM-S+HO2 +4.88000000E+001 +3.48000000E+000 +3.48000000E+004 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O<=>H15DE25DM-S+OH +1.75000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+OH<=>H15DE25DM-S+H2O +7.76900000E+005 +2.20000000E+000 -4.37180000E+002 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+HO2<=>H15DE25DM-S+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+CH3<=>H15DE25DM-S+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+H<=>H15DE25DM-A+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O2<=>H15DE25DM-A+HO2 +1.03000000E+003 +3.19000000E+000 +3.79000000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O<=>H15DE25DM-A+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+OH<=>H15DE25DM-A+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+HO2<=>H15DE25DM-A+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+CH3<=>H15DE25DM-A+CH4 +4.42000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H5-T+B13DE2M<=>H15DE25DM-S +7.07000000E+003 +2.48000000E+000 +6.13000000E+003 !\Author: WARNING !\Ref: C ZHOU ESTIMATEDG !\Comment: WARNING C3H4-A+AC5H9-D<=>H15DE25DM-A +2.84000000E+004 +2.50000000E+000 +8.84750000E+003 !\Author: WARNING !\Ref: C ZHOU CALCULATED AT QCISD(T)/ CBS / / M062X / 6-311++G(D,P) LEVEL OF THEORY !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ H15DE25DM-A+HO2<=>H15DE25DM-AO+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: NL !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / H15DE25DM-S+HO2<=>H15DE25DM-SO+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: NL !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / H15DE25DM-AO=H15DE2M-T+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / H15DE2M-T=C3H4-A+IC4H7 +5.58000000E+045 -9.38000000E+000 +5.14900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.91000000E+073 -1.90800000E+001 +5.39700000E+004 / PLOG / +1.00000000E-002 +2.81000000E+038 -8.55000000E+000 +3.84900000E+004 / PLOG / +1.00000000E-001 +6.02000000E+062 -1.53900000E+001 +5.18600000E+004 / PLOG / +1.00000000E-001 +7.08000000E+035 -7.62000000E+000 +3.80600000E+004 / PLOG / +1.00000000E+000 +1.02000000E+057 -1.32900000E+001 +5.17300000E+004 / PLOG / +1.00000000E+000 +3.89000000E+031 -6.14000000E+000 +3.72600000E+004 / PLOG / +1.00000000E+001 +2.47000000E+051 -1.13100000E+001 +5.16400000E+004 / PLOG / +1.00000000E+001 +7.17000000E+026 -4.50000000E+000 +3.63400000E+004 / PLOG / +1.00000000E+002 +5.58000000E+045 -9.38000000E+000 +5.14900000E+004 / PLOG / +1.00000000E+002 +7.36000000E+021 -2.79000000E+000 +3.53100000E+004 / H15DE25DM-SO<=>IC3H5CHO+IC4H7 +2.00000000E+012 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H15DE25DM-SO<=>C3H5-T+IC4H7CHO +2.00000000E+012 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O2=>IC4H7CO+HO2 +9.00000000E+013 +0.00000000E+000 +4.58740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+H=>IC4H7CO+H2 +7.15000000E+005 +2.40000000E+000 +1.57700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O=>IC4H7CO+OH +1.44000000E+007 +1.85800000E+000 +3.31100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+OH=>IC4H7CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+HO2=>IC4H7CO+H2O2 +1.18000000E-004 +4.90000000E+000 +3.68400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+CH3=>IC4H7CO+CH4 +2.50000000E+000 +3.60000000E+000 +4.32900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CO=>CO+IC4H7 +1.37000000E+021 -2.17900000E+000 +3.94100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O2=>IC4H7CHO-A+HO2 +1.03000000E+003 +3.19000000E+000 +3.79000000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+H=>IC4H7CHO-A+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O=>IC4H7CHO-A+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+OH=>IC4H7CHO-A+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+HO2=>IC4H7CHO-A+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+CH3=>IC4H7CHO-A+CH4 +4.42000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO-A=>C3H4-A+CH2CHO +1.25800000E+011 +1.22866000E+000 +5.67255774E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: IC4H7OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+OH<=>IC4H7OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC4H7O+H<=>IC4H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING IC4H6OH+H<=>IC4H7OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH+CH3<=>IC4H7OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H7OH+O2<=>IC4H6OH+HO2 +6.00000000E+013 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING IC4H7OH+OH<=>IC4H6OH+H2O +1.26000000E+003 +2.97000000E+000 -2.66059300E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL IC4H7OH+HO2<=>IC4H6OH+H2O2 +1.45000000E-005 +5.26000000E+000 +8.26790700E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H6OH+H2<=>IC4H7OH+H +2.16000000E+004 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: ANALOGY C3H5-A+X -->PRODUCTS !\Comment: WARNING IC4H6OH+CH2O<=>IC4H7OH+HCO +6.30000000E+008 +1.90000000E+000 +1.81900000E+004 !\Author: WARNING !\Ref: RATE CONSTANT ANALOGY TO C3H5-A+CH2O(X 5) !\Comment: WARNING IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 +4.70000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC4H7O+H2<=>IC4H7OH+H +9.05000000E+006 +2.00000000E+000 +1.78300000E+004 !\Author: WARNING !\Ref: (TSANG / HAMPSON 86) X 5 !\Comment: WARNING IC4H7OH+HCO<=>IC4H7O+CH2O +3.02000000E+011 +0.00000000E+000 +1.81600000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ IC4H7O<=>IC4H6OH +1.39100000E+011 +0.00000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: EA<=>8.6+7(RING STRAIN+EABS OF PRIMARY H BY RO) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H4-A+CH2OH<=>IC4H6OH +1.00000000E+011 +0.00000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH +1.44600000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ IC4H7OH+H<=>IC4H8OH +1.00000000E+013 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC4H9 -->IC4H8+H !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H7O+O2<=>IC3H5CHO+HO2 +3.00000000E+010 +0.00000000E+000 +1.64900000E+003 !\Author: WARNING !\Ref: FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\Comment: WARNING IC4H7O+HO2<=>IC3H5CHO+H2O2 +3.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+CH3<=>IC3H5CHO+CH4 +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+O<=>IC3H5CHO+OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+OH<=>IC3H5CHO+H2O +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+H<=>IC3H5CHO+H2 +1.99000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC4H7OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H6OHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION\LUMPED !___________________________________________________________________________________________________________ IC3H6OHCHO+OH=>TC3H6OH+CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING IC3H6OHCHO+H=>TC3H6OH+CO+H2 +8.66000000E+005 +2.30000000E+000 +1.42600000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 +1.01000000E-004 +5.00000000E+000 +3.42900000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 +3.94000000E+000 +3.60000000E+000 +4.22300000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H6OHCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H15DE2M !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6 !\MECHCOMMENTS: CWZ HAS UPDATED ALL OF THE C4H6 SUBMECH CHANGES FIRST ADOPTED INTO MASTER_MECHANISM 16_17.MECH, TRANSPORT PROPERTIES WERE GENERATED QUICKLY BASED ON SIMILARLY SIZED RADICALS, !\MECHCOMMENTS: A CONSISTENT SET OF TRANSPORT DATA WILL HAVE TO BE GENERATED AT SOME STAGE !\MECHCOMMENTS: KPS, 22 / 07 / 2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? !\MECHCOMMENTS: C4H4O IS STILL BEING USED FOR FURAN /VINYL KETENE !\MECHCOMMENTS: KPS 12 / 05 / 2016, THERE ARE DUPLICATE REACTIONS FOR C4H5-N+O2, COMMENTING OUT OLD HPL !\MECHCOMMENTS: KPS, 03 / 08 / 2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-N+H<=>C4H5-I+H +3.10000000E+026 -3.35000000E+000 +1.74230000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+H<=>C4H4+H2 +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+H<=>C4H4+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+H<=>C3H3+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+H<=>C4H5-I+H +3.10000000E+026 -3.35000000E+000 +1.74230000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+OH<=>C4H4+H2O +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+OH<=>C4H4+H2O +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+OH<=>CH2OH+C3H3 +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+HCO<=>C4H6+CO +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+HCO<=>C4H6+CO +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+HO2=>C2H3+CH2CO+OH +6.60000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+HO2=>OH+C2H2+CH3CO +8.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+O2<=>CH3CO+CH2CO +2.16000000E+010 +0.00000000E+000 +2.50000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+O<=>CH2O+C3H3 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H6<=>C2H3+C2H3 +1.34896000E+072 -1.65500000E+001 +1.43400000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +2.34423000E+074 -1.76900000E+001 +1.40800000E+005 / PLOG / +7.89474000E-002 +2.29087000E+074 -1.75100000E+001 +1.42100000E+005 / PLOG / +1.57895000E-001 +4.36516000E+073 -1.71300000E+001 +1.42900000E+005 / PLOG / +3.15789000E-001 +1.34896000E+072 -1.65500000E+001 +1.43400000E+005 / C4H6<=>C2H2+C2H4 +8.91251000E+051 -1.09100000E+001 +1.08700000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +1.41254000E+064 -1.45500000E+001 +1.14500000E+005 / PLOG / +7.89474000E-002 +3.71535000E+060 -1.34700000E+001 +1.13000000E+005 / PLOG / +1.57895000E-001 +3.01995000E+056 -1.22400000E+001 +1.11100000E+005 / PLOG / +3.15789000E-001 +8.91251000E+051 -1.09100000E+001 +1.08700000E+005 / C4H6<=>C4H6-2 +2.04174000E+067 -1.54800000E+001 +1.08500000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +2.34423000E+073 -1.74900000E+001 +1.08500000E+005 / PLOG / +7.89474000E-002 +4.57088000E+071 -1.69100000E+001 +1.08700000E+005 / PLOG / +1.57895000E-001 +9.54993000E+069 -1.63300000E+001 +1.09000000E+005 / PLOG / +3.15789000E-001 +2.04174000E+067 -1.54800000E+001 +1.08500000E+005 / !DONG 0128, UPDATES FROM SN C4H6<=>CH3+C3H3 4.0738E+196 -50 241400 !\AUTHOR: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER PLOG / 0.0394737 1.5849E+148 -37.24 188500 / PLOG / 0.0789474 8.9125E+159 -40.32 201300 / PLOG / 0.157895 5.2481E+196 -50 243600 / PLOG / 0.315789 4.0738E+196 -50 241400 / C4H6=>C2H2+C2H3+H +1.47911000E+070 -1.60800000E+001 +1.41800000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +5.88844000E+072 -1.73300000E+001 +1.39100000E+005 / PLOG / +7.89474000E-002 +4.36516000E+072 -1.71100000E+001 +1.40400000E+005 / PLOG / +1.57895000E-001 +6.16595000E+071 -1.67000000E+001 +1.41400000E+005 / PLOG / +3.15789000E-001 +1.47911000E+070 -1.60800000E+001 +1.41800000E+005 / C4H6=>C4H4+H+H +1.41254000E+067 -1.48700000E+001 +1.32300000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +4.46684000E+073 -1.71100000E+001 +1.32500000E+005 / PLOG / +7.89474000E-002 +1.54882000E+072 -1.65500000E+001 +1.33000000E+005 / PLOG / +1.57895000E-001 +1.09648000E+070 -1.58100000E+001 +1.33000000E+005 / PLOG / +3.15789000E-001 +1.41254000E+067 -1.48700000E+001 +1.32300000E+005 / C3H3+CH3=C4H6-2 +8.72000000E+006 +1.62000000E+000 +9.65500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +1.10000000E+047 -1.06600000E+001 +1.50200000E+004 / PLOG / +7.89500000E-002 +7.04000000E+044 -9.94000000E+000 +1.49900000E+004 / PLOG / +1.57900000E-001 +7.20000000E+042 -9.28000000E+000 +1.50800000E+004 / PLOG / +3.15800000E-001 +1.46000000E+040 -8.42000000E+000 +1.48800000E+004 / PLOG / +1.00000000E+000 +8.26000000E+034 -6.78000000E+000 +1.42800000E+004 / PLOG / +3.16200000E+000 +1.99000000E+029 -5.05000000E+000 +1.36600000E+004 / PLOG / +1.00000000E+001 +1.15000000E+023 -3.15000000E+000 +1.29100000E+004 / PLOG / +3.16200000E+001 +3.72000000E+015 -9.20000000E-001 +1.16100000E+004 / PLOG / +1.00000000E+002 +8.72000000E+006 +1.62000000E+000 +9.65500000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H5-N+C2H3<=>C6H6+H2 +1.84000000E-013 +7.07000000E+000 -3.61100000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H5-2+C2H<=>C3H3+C3H3 +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H5-2+C2H2=C6H6+H +8.12000000E+019 -3.02900000E+000 +1.35850000E+004 !\Author: SN !\Ref: WARNING !\Comment: WARNING C2H3+C4H6<=>C6H9-A 3.913E+04 2.404 420 !\REF:BURAS, Z. J. ET AL, JPCA, 2015, !119, 7325-7338. PLOG/1.12E-03 8.34E+31 -6.61 8.05E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/2.22E-03 1.21E+32 -6.56 8.40E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/8.02E-03 5.90E+31 -6.28 9.03E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/4.53E-02 1.04E+27 -4.66 7.94E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/3.25E-01 1.15E+18 -1.84 4.85E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/2.33E+00 2.94E+11 0.251 2705/ !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/1.31E+01 3.92E+07 1.469 1428/ !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/4.75E+01 9.08E+05 1.979 880 / !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/9.41E+01 2.88E+05 2.134 712 / !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... C6H9-A<=>C6H8+H +2.29000000E+006 +2.01700000E+000 +4.06640000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H9-A<=>CYHEXEN-4J +5.04100000E+008 +7.00000000E-001 +2.02460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H9-A<=>CYPENTN-4MJ +5.24900000E+008 +8.46000000E-001 +1.92980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>H+CYPENTN-4MTHNE +1.97200000E+007 +1.80200000E+000 +3.23040000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXEN-4J<=>H+CYHEXDN13 +7.48700000E+008 +1.39500000E+000 +3.31320000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXEN-4J<=>H+CYHEXDN14 +2.09700000E+009 +1.29900000E+000 +3.33940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>CYPENTN-4M4J +5.26500000E-007 +5.63900000E+000 +2.45410000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>CYPENTN-4M3J +3.53700000E-016 +8.13800000E+000 +1.45830000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4M3J<=>C5H6+CH3 +4.96100000E+011 +7.17000000E-001 +3.89620000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4M4J<=>CYPENTN-4M3J +3.23900000E-008 +6.22400000E+000 +2.44810000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC6H7=C6H6+H +2.45000000E+036 -6.84000000E+000 +3.88030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +2.51000000E+048 -1.23030000E+001 +3.29770000E+004 / PLOG / +1.00000000E-002 +2.31000000E+055 -1.39640000E+001 +3.78970000E+004 / PLOG / +1.00000000E-001 +1.72000000E+058 -1.43730000E+001 +4.17540000E+004 / PLOG / +1.00000000E+000 +3.54000000E+056 -1.34430000E+001 +4.37940000E+004 / PLOG / +1.00000000E+001 +5.31000000E+049 -1.10510000E+001 +4.32130000E+004 / PLOG / +1.00000000E+002 +2.45000000E+036 -6.84000000E+000 +3.88030000E+004 / CYC6H7+H=CYHEXDN13 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.00000000E+064 -1.50200000E+001 +2.38900000E+004 / PLOG / +1.00000000E-002 +9.25000000E+039 -8.59000000E+000 +6.46600000E+003 / PLOG / +1.00000000E-001 +7.00000000E+060 -1.38400000E+001 +2.48460000E+004 / PLOG / +1.00000000E-001 +1.69000000E+034 -6.64000000E+000 +5.19300000E+003 / PLOG / +1.00000000E+000 +5.00000000E+057 -1.27000000E+001 +2.59470000E+004 / PLOG / +1.00000000E+000 +4.53000000E+029 -5.10000000E+000 +4.17200000E+003 / PLOG / +1.00000000E+001 +8.40000000E+052 -1.11300000E+001 +2.59100000E+004 / PLOG / +1.00000000E+001 +2.39000000E+025 -3.68000000E+000 +3.14300000E+003 / PLOG / +1.00000000E+002 +3.45000000E+044 -8.62000000E+000 +2.28420000E+004 / PLOG / +1.00000000E+002 +5.50000000E+020 -2.16000000E+000 +1.91700000E+003 / PLOG / +1.00000000E+003 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 / PLOG / +1.00000000E+003 +4.57000000E+011 +6.50000000E-001 -6.10000000E+002 / CYC6H7+H=CYHEXDN14 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.00000000E+064 -1.50200000E+001 +2.38900000E+004 / PLOG / +1.00000000E-002 +9.25000000E+039 -8.59000000E+000 +6.46600000E+003 / PLOG / +1.00000000E-001 +7.00000000E+060 -1.38400000E+001 +2.48460000E+004 / PLOG / +1.00000000E-001 +1.69000000E+034 -6.64000000E+000 +5.19300000E+003 / PLOG / +1.00000000E+000 +5.00000000E+057 -1.27000000E+001 +2.59470000E+004 / PLOG / +1.00000000E+000 +4.53000000E+029 -5.10000000E+000 +4.17200000E+003 / PLOG / +1.00000000E+001 +8.40000000E+052 -1.11300000E+001 +2.59100000E+004 / PLOG / +1.00000000E+001 +2.39000000E+025 -3.68000000E+000 +3.14300000E+003 / PLOG / +1.00000000E+002 +3.45000000E+044 -8.62000000E+000 +2.28420000E+004 / PLOG / +1.00000000E+002 +5.50000000E+020 -2.16000000E+000 +1.91700000E+003 / PLOG / +1.00000000E+003 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 / PLOG / +1.00000000E+003 +4.57000000E+011 +6.50000000E-001 -6.10000000E+002 / CYHEXDN13=C6H6+H2 +5.66000000E+014 +0.00000000E+000 +6.53100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14=C6H6+H2 +1.15000000E+012 +0.00000000E+000 +4.28400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN13+CH3=CYC6H7+CH4 +3.49000000E+000 +3.49400000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN13+H=CYC6H7+H2 +2.16000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14+H=CYC6H7+H2 +2.16000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14+CH3=CYC6H7+CH4 +3.49000000E+000 +3.49400000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+H=C6H7-2+H2 +9.92000000E+006 +2.32000000E+000 +1.15660000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+O2<=>C6H7-2+HO2 +2.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+O<=>C6H7-2+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+OH<=>C6H7-2+H2O +1.54000000E+006 +2.07000000E+000 +1.44058000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C6H8+OH<=>C6H7-2+H2O +1.62000000E+006 +1.99000000E+000 +2.14993000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C6H8+HO2<=>C6H7-2+H2O2 +7.51000000E-003 +4.52000000E+000 +1.47100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H6+H=C4H5-N+H2 +3.47000000E+005 +2.78700000E+000 +1.35730000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O<=>C4H5-N+OH +2.40000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: ANALOGY TO PROPENE !\Ref: WARNING !\Comment: WARNING C4H6+OH<=>C4H5-N+H2O +1.53000000E+006 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+OH<=>C4H5-N+H2O +3.49000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+HO2<=>C4H5-N+H2O2 +1.91000000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: ANALOGY TO PROPENE FROM AB INITIO CALCULATION CARRIED OUT BY JORGE MENDES. !\Ref: WARNING !\Comment: UNPUBLISHED C4H6+O2<=>C4H5-N+HO2 +4.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: ANALOGY FROM PROPENE !\Ref: WARNING !\Comment: WARNING C4H6+CH3=C4H5-N+CH4 +3.77000000E+003 +2.86300000E+000 +1.38530000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H3<=>C4H5-N+C2H4 +3.43700000E-004 +4.73200000E+000 +6.57900000E+000 !\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING C4H6+H=C4H5-I+H2 +9.92000000E+006 +2.32000000E+000 +1.15660000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O2<=>C4H5-I+HO2 +2.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O<=>C4H5-I+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+OH<=>C4H5-I+H2O +1.54000000E+006 +2.07000000E+000 +1.44058000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+OH<=>C4H5-I+H2O +1.62000000E+006 +1.99000000E+000 +2.14993000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+HO2<=>C4H5-I+H2O2 +7.51000000E-003 +4.52000000E+000 +1.47100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH3=C4H5-I+CH4 +5.46000000E+004 +2.54700000E+000 +1.18580000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H3<=>C4H5-I+C2H4 +6.21000000E-004 +4.81400000E+000 +4.90200000E+000 !\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING C4H6+HCO<=>C4H5-I+CH2O +5.16000000E+005 +2.25000000E+000 +1.67600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH2OH<=>C4H5-I+CH3OH +1.53000000E+001 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH3O2<=>C4H5-I+CH3O2H +1.58000000E+003 +2.81000000E+000 +1.40500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H5<=>C4H5-I+C2H6 +5.01000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H5-N<=>C4H5-I +2.00000000E+060 -1.44600000E+001 +5.86000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +2.40000000E+060 -1.60800000E+001 +4.75000000E+004 / PLOG / +2.63000000E-002 +1.30000000E+062 -1.63800000E+001 +4.96000000E+004 / PLOG / +1.20000000E-001 +4.90000000E+066 -1.72600000E+001 +5.54000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+067 -1.68900000E+001 +5.91000000E+004 / PLOG / +1.00000000E+001 +2.00000000E+060 -1.44600000E+001 +5.86000000E+004 / C4H5-2<=>C4H5-I +1.50000000E+067 -1.68900000E+001 +5.91000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3+C2H2<=>C4H4+H +4.90000000E+016 -1.13000000E+000 +1.18000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +7.20000000E+013 -4.80000000E-001 +6.10000000E+003 / PLOG / +2.63000000E-002 +5.00000000E+014 -7.10000000E-001 +6.70000000E+003 / PLOG / +1.20000000E-001 +4.60000000E+016 -1.25000000E+000 +8.40000000E+003 / PLOG / +1.00000000E+000 +2.00000000E+018 -1.68000000E+000 +1.06000000E+004 / PLOG / +1.00000000E+001 +4.90000000E+016 -1.13000000E+000 +1.18000000E+004 / C2H3+C2H2<=>C4H5-N +8.10000000E+037 -8.09000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +1.10000000E+031 -7.14000000E+000 +5.60000000E+003 / PLOG / +2.63000000E-002 +1.10000000E+032 -7.33000000E+000 +6.20000000E+003 / PLOG / +1.20000000E-001 +2.40000000E+031 -6.95000000E+000 +5.60000000E+003 / PLOG / +1.00000000E+000 +9.30000000E+038 -8.76000000E+000 +1.20000000E+004 / PLOG / +1.00000000E+001 +8.10000000E+037 -8.09000000E+000 +1.34000000E+004 / C2H3+C2H2<=>C4H5-I +5.10000000E+053 -1.26400000E+001 +2.88000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +5.00000000E+034 -8.42000000E+000 +7.90000000E+003 / PLOG / +2.63000000E-002 +2.10000000E+036 -8.78000000E+000 +9.10000000E+003 / PLOG / +1.20000000E-001 +1.00000000E+037 -8.77000000E+000 +9.80000000E+003 / PLOG / +1.00000000E+000 +1.60000000E+046 -1.09800000E+001 +1.86000000E+004 / PLOG / +1.00000000E+001 +5.10000000E+053 -1.26400000E+001 +2.88000000E+004 / C2H3+C2H3<=>C4H5-I+H +1.20000000E+022 -2.44000000E+000 +1.36540000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +2.63000000E-002 +1.50000000E+030 -4.95000000E+000 +1.29580000E+004 / PLOG / +1.20000000E-001 +7.20000000E+028 -4.49000000E+000 +1.42730000E+004 / PLOG / +1.00000000E+000 +1.20000000E+022 -2.44000000E+000 +1.36540000E+004 / C2H3+C2H3<=>C4H5-N+H +2.40000000E+020 -2.04000000E+000 +1.53610000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +2.63000000E-002 +1.10000000E+024 -3.28000000E+000 +1.23950000E+004 / PLOG / +1.20000000E-001 +4.60000000E+024 -3.38000000E+000 +1.46500000E+004 / PLOG / +1.00000000E+000 +2.40000000E+020 -2.04000000E+000 +1.53610000E+004 / C4H4+H=C4H5-N +6.20000000E+045 -1.00800000E+001 +1.58000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.20000000E+051 -1.25700000E+001 +1.23000000E+004 / PLOG / +2.63000000E-002 +4.20000000E+050 -1.23400000E+001 +1.25000000E+004 / PLOG / +1.20000000E-001 +1.10000000E+050 -1.19400000E+001 +1.34000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+051 -1.19200000E+001 +1.65000000E+004 / PLOG / +1.00000000E+001 +6.20000000E+045 -1.00800000E+001 +1.58000000E+004 / C4H4+H=C4H5-I +1.50000000E+048 -1.05800000E+001 +1.88000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +6.10000000E+053 -1.31900000E+001 +1.42000000E+004 / PLOG / +2.63000000E-002 +9.60000000E+052 -1.28500000E+001 +1.43000000E+004 / PLOG / +1.20000000E-001 +2.10000000E+052 -1.24400000E+001 +1.55000000E+004 / PLOG / +1.00000000E+000 +4.90000000E+051 -1.19200000E+001 +1.77000000E+004 / PLOG / +1.00000000E+001 +1.50000000E+048 -1.05800000E+001 +1.88000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H71-4=C4H6+H +1.91000000E+029 -4.64000000E+000 +4.59600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.57000000E+061 -1.53400000E+001 +5.35100000E+004 / PLOG / +1.00000000E-002 +2.48000000E+031 -6.49000000E+000 +3.86300000E+004 / PLOG / +1.00000000E-001 +2.61000000E+055 -1.30500000E+001 +5.32000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+029 -5.70000000E+000 +3.82900000E+004 / PLOG / +1.00000000E+000 +1.85000000E+050 -1.12100000E+001 +5.32900000E+004 / PLOG / +1.00000000E+000 +1.20000000E+024 -3.93000000E+000 +3.72900000E+004 / PLOG / +1.00000000E+001 +5.76000000E+044 -9.32000000E+000 +5.31400000E+004 / PLOG / +1.00000000E+001 +2.75000000E+019 -2.34000000E+000 +3.63600000E+004 / PLOG / +1.00000000E+002 +1.91000000E+029 -4.64000000E+000 +4.59600000E+004 / PLOG / +1.00000000E+002 +6.41000000E+020 -2.84000000E+000 +3.65400000E+004 / C4H71-3<=>C4H71-4 +7.59000000E+018 -1.59000000E+000 +5.25740000E+004 !\Author: YANG LI CAUCLATED QRRK !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.71000000E+056 -1.35400000E+001 +6.55670000E+004 / PLOG / +1.00000000E+000 +9.57000000E+047 -1.05300000E+001 +6.43290000E+004 / PLOG / +1.00000000E+001 +5.46000000E+032 -5.78000000E+000 +5.87340000E+004 / PLOG / +1.00000000E+002 +7.59000000E+018 -1.59000000E+000 +5.25740000E+004 / C4H71-3=C2H4+C2H3 +3.70000000E+006 +2.13000000E+000 +5.90100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.65000000E+072 -1.83200000E+001 +7.78200000E+004 / PLOG / +1.00000000E-002 +1.83000000E+049 -1.16500000E+001 +6.54100000E+004 / PLOG / +1.00000000E-001 +2.53000000E+070 -1.71400000E+001 +8.05500000E+004 / PLOG / +1.00000000E-001 +3.08000000E+042 -9.35000000E+000 +6.51600000E+004 / PLOG / +1.00000000E+000 +5.29000000E+069 -1.65200000E+001 +8.49000000E+004 / PLOG / +1.00000000E+000 +3.50000000E+029 -5.14000000E+000 +6.30600000E+004 / !PLOG / +1.00000000E+001 -2.34000000E+033 -6.18000000E+000 +6.47800000E+004 / !PLOG / +1.00000000E+001 +3.16000000E+022 -2.54000000E+000 +6.21700000E+004 / PLOG / +1.00000000E+001 4.1500E+25 -3.37 6.5602E+04 / PLOG / +1.00000000E+002 +3.70000000E+006 +2.13000000E+000 +5.90100000E+004 / PLOG / +1.00000000E+002 +3.75000000E+073 -1.68200000E+001 +1.00900000E+005 / C4H71-4=C2H4+C2H3 +1.69000000E+047 -9.72000000E+000 +5.95200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.97000000E+070 -1.82800000E+001 +5.85500000E+004 / PLOG / +1.00000000E-002 +6.59000000E+040 -9.38000000E+000 +4.50100000E+004 / PLOG / +1.00000000E-001 +6.16000000E+062 -1.53800000E+001 +5.79300000E+004 / PLOG / +1.00000000E-001 +1.01000000E+038 -8.30000000E+000 +4.47700000E+004 / PLOG / +1.00000000E+000 +3.18000000E+057 -1.33800000E+001 +5.83600000E+004 / PLOG / +1.00000000E+000 +4.58000000E+033 -6.76000000E+000 +4.40400000E+004 / PLOG / +1.00000000E+001 +1.48000000E+052 -1.14500000E+001 +5.87600000E+004 / PLOG / +1.00000000E+001 +8.26000000E+027 -4.77000000E+000 +4.29100000E+004 / PLOG / +1.00000000E+002 +1.69000000E+047 -9.72000000E+000 +5.95200000E+004 / PLOG / +1.00000000E+002 +2.33000000E+022 -2.88000000E+000 +4.17500000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H6+O<=>CH2O+C3H4-A +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 !\Author: THIS REACTION CHANNEL FORMS CH2<=>CHCH AND IT IS ASSUMED THAT THIS RADICAL WILL ISOMERIZE !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.78000000E+010 +8.09000000E-001 +1.85700000E+003 / PLOG / +1.00000000E+000 +7.26000000E+010 +8.19000000E-001 +1.82900000E+003 / PLOG / +1.00000000E+001 +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 / C4H6+O<=>C2H3+CH2CHO +2.46000000E+011 +5.62000000E-001 +1.22000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.29000000E+011 +5.70000000E-001 +1.18900000E+003 / PLOG / +1.00000000E+000 +1.62000000E+009 +1.25300000E+000 +5.39000000E+002 / PLOG / +1.00000000E+001 +2.46000000E+011 +5.62000000E-001 +1.22000000E+003 / C4H6+O<=>CH2CHCHCHO+H +1.20000000E+013 -3.60000000E-002 +1.49300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.62000000E+012 +4.10000000E-002 +1.34500000E+003 / PLOG / +1.00000000E+000 +7.09000000E+012 +3.20000000E-002 +1.35200000E+003 / PLOG / +1.00000000E+001 +1.20000000E+013 -3.60000000E-002 +1.49300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H6+OH<=>C4H64,2-1OH +1.34000000E+048 -1.02300000E+001 +2.37720000E+004 !\Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70 PLOG / +1.30000000E-003 +2.15000000E+078 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.30000000E-003 +5.98000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.00000000E-002 +2.56000000E+077 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.00000000E-002 +6.81000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.30000000E-002 +9.98000000E+075 -1.95800000E+001 +3.28740000E+004 / PLOG / +1.30000000E-002 +2.60000000E+059 -1.53400000E+001 +1.29130000E+004 / PLOG / +2.50000000E-002 +3.44000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +2.50000000E-002 +2.47000000E+058 -1.49300000E+001 +1.29360000E+004 / PLOG / +1.00000000E-001 +9.70000000E+067 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.00000000E-001 +1.26000000E+056 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.31500000E-001 +6.76000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.31500000E-001 +3.72000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.00000000E+000 +1.82000000E+059 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+000 +1.45000000E+050 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+001 +7.09000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+001 +5.98000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+002 +1.34000000E+048 -1.02300000E+001 +2.37720000E+004 / PLOG / +1.00000000E+002 +2.15000000E+032 -6.31000000E+000 +6.08800000E+003 / C4H6+OH<=>C2H3CHOHCH2 +1.14480000E+048 -1.02300000E+001 +2.18000000E+004 !\Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70 PLOG / +1.30000000E-003 +1.84200000E+078 -2.07000000E+001 +3.04000000E+004 / PLOG / +1.30000000E-003 +5.12400000E+059 -1.58400000E+001 +9.60000000E+003 / PLOG / +1.00000000E-002 +2.19300000E+077 -2.00000000E+001 +3.19000000E+004 / PLOG / +1.00000000E-002 +5.83800000E+059 -1.55100000E+001 +1.09000000E+004 / PLOG / +1.30000000E-002 +8.55000000E+075 -1.95800000E+001 +3.09000000E+004 / PLOG / +1.30000000E-002 +2.23200000E+059 -1.53400000E+001 +1.09000000E+004 / PLOG / +2.50000000E-002 +2.94600000E+073 -1.87900000E+001 +2.94000000E+004 / PLOG / +2.50000000E-002 +2.12100000E+058 -1.49300000E+001 +1.09000000E+004 / PLOG / +1.00000000E-001 +8.31000000E+067 -1.70100000E+001 +2.59000000E+004 / PLOG / +1.00000000E-001 +1.08000000E+056 -1.40400000E+001 +1.09000000E+004 / PLOG / +1.31500000E-001 +5.79600000E+066 -1.66400000E+001 +2.52000000E+004 / PLOG / +1.31500000E-001 +3.18600000E+055 -1.38500000E+001 +1.09000000E+004 / PLOG / +1.00000000E+000 +1.56000000E+059 -1.41700000E+001 +2.11000000E+004 / PLOG / +1.00000000E+000 +1.24200000E+050 -1.20400000E+001 +9.50000000E+003 / PLOG / +1.00000000E+001 +6.07800000E+053 -1.22300000E+001 +2.10000000E+004 / PLOG / +1.00000000E+001 +5.12400000E+041 -9.35000000E+000 +7.82000000E+003 / PLOG / +1.00000000E+002 +1.14480000E+048 -1.02300000E+001 +2.18000000E+004 / PLOG / +1.00000000E+002 +1.83900000E+032 -6.31000000E+000 +4.99000000E+003 / !=========================================================================================================== !\SUBSPECIES: C4H64,2-1OH\C2H3CHOHCH2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION_AND_BETA_SCISSION !___________________________________________________________________________________________________________ C4H64,2-1OH<=>C4H7O2-1 +8.62000000E+014 -1.77000000E+000 +1.25000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENTS EA+1 KCAL/MOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +6.32000000E+011 -1.20000000E+000 +1.07820000E+004 / PLOG / +1.00000000E+000 +1.99000000E+008 +1.20000000E-001 +1.04170000E+004 / PLOG / +1.00000000E+001 +1.87000000E+008 +2.10000000E-001 +1.06600000E+004 / PLOG / +1.00000000E+002 +8.62000000E+014 -1.77000000E+000 +1.25000000E+004 / C4H7O2-1<=>CH2O+C3H5-S +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +5.09000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +6.73000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +1.48000000E+030 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 / C2H3CHOHCH2<=>C4H71-O +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +1.27000000E-041 +1.43600000E+001 +5.31800000E+003 / PLOG / +1.00000000E+000 +1.59000000E-018 +7.29000000E+000 +1.27050000E+004 / PLOG / +1.00000000E+002 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 / C4H64,2-1OH<=>C4H7O1-4 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +1.27000000E-041 +1.43600000E+001 +5.31800000E+003 / PLOG / +1.00000000E+000 +1.59000000E-018 +7.29000000E+000 +1.27050000E+004 / PLOG / +1.00000000E+002 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 / C4H7O1-4<=>CH2O+C3H5-A +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +5.09000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +6.73000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +1.48000000E+030 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 / C4H71-O<=>CH3+C2H3CHO +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +2.55000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +3.37000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +7.40000000E+029 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 / C4H71-O<=>CH3CHO+C2H3 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +2.55000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +3.37000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +7.40000000E+029 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3CHOHCH2+O2<=>C4H51,3OH2+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: AC5H11+O2<=>AC5H10+HO2 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H4CH2OH-3O<=>CH2OH+C2H3CHO +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4CH2OH-3O<=>HOCH2CHO+C2H3 +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4CH2OH-3O<=>C2H3COCH2OH+H +3.50000000E+011 +1.00000000E+000 +1.85585800E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H4CH2OH-1O=>CH2O+C2H2+CH2OH +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\HO2 !___________________________________________________________________________________________________________ C4H6+HO2<=>C4H61OOH3-4 +4.18000000E+001 +3.21000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: VILLANO ET AL. JPCA, 2013, 117, 6458-6473. !COMMENT !\Comment: WARNING C4H71-3O2<=>C4H6+HO2 +4.11000000E+008 +9.86000000E-001 +2.64000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING C4H71-3O2<=>C4H61OOH3-4 +5.17000000E-005 +4.56500000E+000 +2.54000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-I+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-I+O2=>C2H3+CH2CO+O +1.04000000E-001 +3.80000000E+000 +1.00700000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +6.71000000E+004 +1.80000000E+000 +5.16000000E+002 / PLOG / +1.00000000E-002 +4.38000000E+007 +1.00000000E+000 +6.86000000E+003 / PLOG / +1.00000000E-001 +1.77000000E+011 -1.00000000E-002 +9.53000000E+003 / PLOG / +1.00000000E+000 +1.02000000E+012 -1.60000000E-001 +1.15300000E+004 / PLOG / +1.00000000E+001 +6.11000000E+007 +1.16000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+002 +1.04000000E-001 +3.80000000E+000 +1.00700000E+004 / C4H5-I+O2<=>C2H3CO+CH2O +2.19000000E+009 +1.08000000E+000 +1.24200000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +1.50000000E+015 -1.08000000E+000 +3.77000000E+003 / PLOG / +1.00000000E-002 +3.88000000E+018 -2.05000000E+000 +6.06000000E+003 / PLOG / +1.00000000E-001 +6.85000000E+020 -2.64000000E+000 +8.49000000E+003 / PLOG / +1.00000000E+000 +4.52000000E+019 -2.20000000E+000 +9.99000000E+003 / PLOG / +1.00000000E+001 +8.21000000E+015 -1.00000000E+000 +1.11100000E+004 / PLOG / +1.00000000E+002 +2.19000000E+009 +1.08000000E+000 +1.24200000E+004 / C4H5-I+O2<=>CH2CHO+CH2CO +1.53000000E+006 +1.71000000E+000 +1.41900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +3.09000000E+007 +9.10000000E-001 +4.48000000E+003 / PLOG / +1.00000000E-002 +7.45000000E+010 -5.00000000E-002 +6.56000000E+003 / PLOG / +1.00000000E-001 +3.23000000E+014 -1.06000000E+000 +9.38000000E+003 / PLOG / +1.00000000E+000 +7.40000000E+015 -1.37000000E+000 +1.19100000E+004 / PLOG / +1.00000000E+001 +1.80000000E+014 -7.90000000E-001 +1.40000000E+004 / PLOG / +1.00000000E+002 +1.53000000E+006 +1.71000000E+000 +1.41900000E+004 / C4H5-I+O2<=>C4H4+HO2 +7.96000000E+001 +3.10000000E+000 +1.26900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +1.53000000E+004 +2.17000000E+000 +6.80000000E+003 / PLOG / +1.00000000E-002 +1.82000000E+006 +1.58000000E+000 +8.03000000E+003 / PLOG / +1.00000000E-001 +7.56000000E+009 +5.60000000E-001 +1.05500000E+004 / PLOG / +1.00000000E+000 +2.14000000E+011 +2.10000000E-001 +1.27600000E+004 / PLOG / +1.00000000E+001 +6.79000000E+007 +1.31000000E+000 +1.32200000E+004 / PLOG / +1.00000000E+002 +7.96000000E+001 +3.10000000E+000 +1.26900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3COOCH2<=>C2H3CO+CH2O +6.21000000E+019 -1.99000000E+000 +2.89900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +5.71000000E+043 -1.04000000E+001 +3.31500000E+004 / PLOG / +1.00000000E-002 +1.47000000E+043 -9.90000000E+000 +3.41300000E+004 / PLOG / +1.00000000E-001 +1.42000000E+040 -8.71000000E+000 +3.41400000E+004 / PLOG / +1.00000000E+000 +3.42000000E+033 -6.46000000E+000 +3.27300000E+004 / PLOG / +1.00000000E+001 +4.30000000E+026 -4.19000000E+000 +3.09600000E+004 / PLOG / +1.00000000E+002 +6.21000000E+019 -1.99000000E+000 +2.89900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-I+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3CH2O<=>C3H3+CH2O +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3CH2O<=>C3H3CHO+H +3.50000000E+012 +1.00000000E+000 +1.85585800E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3CHO+OH=>C3H3+CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H3CHO+HO2=>C3H3+CO+H2O2 +1.17730000E-004 +4.92000000E+000 +3.68430000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING C3H3CHO+CH3=>C3H3+CO+CH4 +1.24879000E+000 +3.63000000E+000 +4.32890000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-N+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-N+O2<=>CH2CHCHCHO+O +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C4H5-N+O2<=>C2H3CHO+HCO +1.52000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +1.39000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +2.52000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +1.35000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +2.55000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +1.09000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +2.67000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +1.52000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +3.38000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +7.95000000E+035 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +5.25000000E+015 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +2.88000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +1.42000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +1.77000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +5.70000000E+068 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +1.52000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +2.34000000E+010 +1.90000000E-001 +8.30600000E+002 / C4H5-N+O2=>C2H3CHO+H+CO +3.54000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +3.24000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.90000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +3.15000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.95000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.53000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +6.25000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.54000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +7.90000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.86000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +6.70000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +3.32000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +4.13000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.33000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.54000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +5.45000000E+010 +1.90000000E-001 +8.30600000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH_WITH_C2H2 !___________________________________________________________________________________________________________ C4H5-N+C2H2<=>C6H6+H +1.65000000E+016 -1.01000000E+000 +9.48000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.37000000E+016 -1.00000000E+000 +8.89600000E+003 / PLOG / +2.50000000E-002 +2.94000000E+016 -1.09000000E+000 +9.25900000E+003 / PLOG / +1.00000000E-001 +1.37000000E+016 -1.00000000E+000 +8.89800000E+003 / PLOG / +1.00000000E+000 +1.39000000E+016 -1.00000000E+000 +8.90000000E+003 / PLOG / +1.00000000E+001 +1.69000000E+016 -1.03000000E+000 +8.96700000E+003 / PLOG / +1.00000000E+002 +1.65000000E+016 -1.01000000E+000 +9.48000000E+003 / C4H5-N+C2H2<=>FULVENE+H +1.23000000E+020 -2.00000000E+000 +1.61520000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.52000000E+015 -7.60000000E-001 +8.76700000E+003 / PLOG / +2.50000000E-002 +1.51000000E-068 -7.60000000E-001 +8.76700000E+003 / PLOG / +1.00000000E-001 +1.52000000E+015 -7.60000000E-001 +8.76900000E+003 / PLOG / +1.00000000E+000 +4.62000000E+015 -8.90000000E-001 +9.14200000E+003 / PLOG / +1.00000000E+001 +1.74000000E+019 -1.86000000E+000 +1.23830000E+004 / PLOG / +1.00000000E+002 +1.23000000E+020 -2.00000000E+000 +1.61520000E+004 / C4H5-N+C2H2<=>CH2CHCHCHCCH+H +2.97000000E+010 +1.03000000E+000 +1.94410000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.12000000E+009 +1.39000000E+000 +1.73330000E+004 / PLOG / +2.50000000E-002 +1.14000000E+009 +1.39000000E+000 +1.73410000E+004 / PLOG / +1.00000000E-001 +1.46000000E+009 +1.36000000E+000 +1.74400000E+004 / PLOG / +1.00000000E+000 +1.13000000E+009 +1.39000000E+000 +1.73330000E+004 / PLOG / +1.00000000E+001 +5.10000000E+009 +1.21000000E+000 +1.80120000E+004 / PLOG / +1.00000000E+002 +2.97000000E+010 +1.03000000E+000 +1.94410000E+004 / CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H5-I+C2H2<=>C6H6+H +5.37000000E+032 -5.84000000E+000 +3.50228620E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +2.50000000E-002 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +1.00000000E-001 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +1.00000000E+000 +1.67000000E+023 -3.30000000E+000 +2.49587070E+004 / PLOG / +1.00000000E+001 +8.25000000E+024 -3.76000000E+000 +2.65622160E+004 / PLOG / +1.00000000E+002 +5.37000000E+032 -5.84000000E+000 +3.50228620E+004 / C4H5-I+C2H2<=>FULVENE+H +5.22000000E+041 -7.94000000E+000 +3.95969360E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +6.50000000E+024 -3.44000000E+000 +2.03190620E+004 / PLOG / +2.50000000E-002 +1.01000000E+034 -5.94000000E+000 +2.87856690E+004 / PLOG / +1.00000000E-001 +6.50000000E+024 -3.44000000E+000 +2.03190620E+004 / PLOG / +1.00000000E+000 +6.80000000E+024 -3.45000000E+000 +2.03369450E+004 / PLOG / +1.00000000E+001 +9.70000000E+025 -3.76000000E+000 +2.13264710E+004 / PLOG / +1.00000000E+002 +5.22000000E+041 -7.94000000E+000 +3.95969360E+004 / C4H5-I+C2H2<=>C4H5-2C2H+H +4.70000000E+023 -2.73000000E+000 +3.61415430E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +5.59000000E+018 -1.43000000E+000 +3.03414900E+004 / PLOG / +2.50000000E-002 +5.70000000E+018 -1.43000000E+000 +3.03514250E+004 / PLOG / +1.00000000E-001 +7.29000000E+018 -1.46000000E+000 +3.04646840E+004 / PLOG / +1.00000000E+000 +5.59000000E+018 -1.43000000E+000 +3.03414900E+004 / PLOG / +1.00000000E+001 +5.62000000E+019 -1.69000000E+000 +3.14343400E+004 / PLOG / +1.00000000E+002 +4.70000000E+023 -2.73000000E+000 +3.61415430E+004 / C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H3+C4H2+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H3+C4H2+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP !=========================================================================================================== !\ENDSUBSPECIES: C4H64,2-1OH\C2H3CHOHCH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3CHOCH2\C4H6O25\C4H6O23\C4H4O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H4O<=>CO+C3H4-P +1.78000000E+015 +0.00000000E+000 +7.75000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4O<=>C2H2+CH2CO +5.01000000E+014 +0.00000000E+000 +7.75000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3CHOCH2\C4H6O25\C4H6O23\C4H4O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H612 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H612=C4H6 +1.86000000E+072 -1.69100000E+001 +1.02000000E+005 !\Author: KUKKADAPU1@LLNL.GOV, LOCKHART J.PHYS.CHEM.A 20(2017) 3827-3850 ! !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +3.24000000E+078 -1.89000000E+001 +1.03000000E+005 / PLOG / +7.89000000E-002 +1.74000000E+077 -1.84600000E+001 +1.04000000E+005 / PLOG / +1.58000000E-001 +7.08000000E+074 -1.77100000E+001 +1.03000000E+005 / PLOG / +3.16000000E-001 +1.86000000E+072 -1.69100000E+001 +1.02000000E+005 / C3H3+CH3=C4H612 +6.52000000E+021 -2.53000000E+000 +3.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +4.68000000E+049 -1.13300000E+001 +1.28900000E+004 / PLOG / +7.89500000E-002 +8.04000000E+047 -1.07300000E+001 +1.25300000E+004 / PLOG / +1.57900000E-001 +6.96000000E+045 -1.00400000E+001 +1.20200000E+004 / PLOG / +3.15800000E-001 +3.34000000E+043 -9.29000000E+000 +1.13600000E+004 / PLOG / +1.00000000E+000 +1.79000000E+039 -7.93000000E+000 +1.00200000E+004 / PLOG / +3.16200000E+000 +4.88000000E+034 -6.49000000E+000 +8.45800000E+003 / PLOG / +1.00000000E+001 +1.22000000E+030 -5.07000000E+000 +6.79100000E+003 / PLOG / +3.16200000E+001 +5.16000000E+025 -3.72000000E+000 +5.13900000E+003 / PLOG / +1.00000000E+002 +6.52000000E+021 -2.53000000E+000 +3.62000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H612+H<=>C4H5-I+H2 +1.70000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+CH3<=>C4H5-I+CH4 +7.00000000E+013 +0.00000000E+000 +1.85000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+O<=>C4H5-I+OH +1.80000000E+011 +7.00000000E-001 +5.88000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+OH<=>C4H5-I+H2O +3.10000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H612+H<=>C3H4-A+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+H<=>C3H4-P+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H612+O<=>CH2CO+C2H4 +1.20000000E+008 +1.65000000E+000 +3.27000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H612 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6-2 !\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H6-2<=>C4H612 +6.90000000E+013 +0.00000000E+000 +6.45695520E+004 !\Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING C4H6-2<=>H+C4H5-2 +3.80000000E+015 +0.00000000E+000 +8.91586770E+004 !\Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H6-2+H<=>C4H5-2+H2 +3.40000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H6-2+CH3<=>C4H5-2+CH4 +1.40000000E+014 +0.00000000E+000 +1.85000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H6-2+H<=>C4H612+H +2.00000000E+013 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H6-2+H<=>CH3+C3H4-P +2.60000000E+005 +2.50000000E+000 +1.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H4 !\MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H3-I+H<=>C4H4 +3.40000000E+043 -9.01000000E+000 +1.21200000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C2H+C2H3=C4H4 1E13 0 0 !\AUTHOR: SN REF:ESTIMATE C4H4=C2H2+C2H2 4.10E+13 0.050 88290 !WAGNON1@LLNL.GOV! ZADOR JPCA 121 (2017) 4203-4217 PLOG / 9.87E-04 1.13E+62 -14.550 111800 / PLOG / 9.87E-04 7.41E+88 -23.730 113700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 4.6% PLOG / 9.87E-03 4.22E+68 -16.040 121600 / PLOG / 9.87E-03 3.04E+43 -9.310 98770 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 2.7% PLOG / 9.87E-02 6.18E+48 -10.910 101100 / PLOG / 9.87E-02 3.97E+59 -13.180 118300 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 3.4% PLOG / 9.87E-01 1.33E+51 -10.540 115800 / PLOG / 9.87E-01 2.35E+41 -8.590 98480 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.9%, 7.3% PLOG / 9.87E+00 1.51E+31 -5.440 94500 / PLOG / 9.87E+00 2.44E+40 -7.360 111000 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.6%, 7.5% PLOG / 9.87E+01 3.27E+36 -6.150 112200 / PLOG / 9.87E+01 1.82E+17 -1.130 89130 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 3.4% !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H4+H<=>C4H3-N+H2 +6.65000000E+005 +2.53000000E+000 +1.22400000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+OH<=>C4H3-N+H2O +3.10000000E+007 +2.00000000E+000 +3.43000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+CH3=C4H3-N+CH4 +4.88000000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+CH3=C4H3-N+CH4 +8.13000000E-005 +4.41700000E+000 +8.83600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+CH3=>C5H6-L+H +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +2.44000000E+058 -1.54330000E+001 +1.45200000E+004 / PLOG / +1.00000000E-002 +8.47000000E+059 -1.54730000E+001 +1.74840000E+004 / PLOG / +1.00000000E-001 +7.75000000E+060 -1.53310000E+001 +2.07120000E+004 / PLOG / +1.00000000E+000 +1.63000000E+057 -1.38480000E+001 +2.17650000E+004 / PLOG / +1.00000000E+001 +8.13000000E+047 -1.07740000E+001 +1.96880000E+004 / PLOG / +1.00000000E+002 +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 / C4H4+H=C4H3-I+H2 +1.22000000E+003 +3.10000000E+000 +5.34400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+H=C4H3-I+H2 +5.43000000E+013 +0.00000000E+000 +1.36760000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+OH<=>C4H3-I+H2O +1.55000000E+007 +2.00000000E+000 +4.30000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+CH3<=>C4H3-I+CH4 +5.00000000E+013 +0.00000000E+000 +1.98000000E+004 !\Author: !C4H4+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H4+O<=>C3H3+HCO +6.00000000E+008 +1.45000000E+000 -8.60000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H4+OH<=>CH2O+C3H3 +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H2+C2H(+M)<=>C4H3-N(+M) +8.30000000E+010 +8.99000000E-001 -3.63000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.24000000E+031 -4.71800000E+000 +1.87100000E+003 / TROE / +1.00000000E+000 +1.00000000E+002 +5.61300000E+003 +1.33900000E+004 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H2 / +2.5000 / C2H4 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H2+C2H(+M)<=>C4H3-I(+M) +8.30000000E+010 +8.99000000E-001 -3.63000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.24000000E+031 -4.71800000E+000 +1.87100000E+003 / TROE / +1.00000000E+000 +1.00000000E+002 +5.61300000E+003 +1.33900000E+004 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H2 / +2.5000 / C2H4 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H2+H<=>C4H3-N +1.10000000E+042 -8.72000000E+000 +1.53000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+H<=>C4H3-I +1.10000000E+030 -4.92000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N<=>C4H3-I +4.10000000E+043 -9.49000000E+000 +5.30000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C4H3-N+H<=>C4H3-I+H +2.50000000E+020 -1.67000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C2H2+H2CC +6.30000000E+025 -3.34000000E+000 +1.00140000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C4H4 +2.00000000E+047 -1.02600000E+001 +1.30700000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C4H2+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+OH<=>C4H2+H2O +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+C2H3<=>C3H3+C3H3 +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3+CH<=>C4H3-I+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+H<=>C2H2+H2CC +2.80000000E+023 -2.55000000E+000 +1.07800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+H<=>C4H2+H2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+OH<=>C4H2+H2O +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+O2<=>HCCO+CH2CO +7.86000000E+016 -1.80000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+CH2<=>C3H4-A+C2H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H4+C2H<=>L-C6H4+H +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>L-C6H4+H +2.50000000E+014 -5.60000000E-001 +1.06000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>C-C6H4+H +6.90000000E+046 -1.00100000E+001 +3.01000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>C6H5 +9.60000000E+070 -1.77700000E+001 +3.13000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-I+CH3<=>C5H6 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISCELLANEOUS !___________________________________________________________________________________________________________ C3H3+HCCO<=>C4H4+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2CC+C2H2(+M)<=>C4H4(+M) +3.50000000E+005 +2.05500000E+000 -2.40000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +1.40000000E+060 -1.25990000E+001 +7.41700000E+003 / TROE / +9.80000000E-001 +5.60000000E+001 +5.80000000E+002 +4.16400000E+003 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H2 / +3.0000 / C2H4 / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C2H2+C2H<=>C4H2+H +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+OH<=>H2C4O+H +6.60000000E+012 +0.00000000E+000 -4.10000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+OH<=>CO+C3H3 +2.58000000E+019 -2.44000000E+000 +3.03400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2C4O+H<=>C2H2+HCCO +5.00000000E+013 +0.00000000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING H2C4O+OH<=>CH2CO+HCCO +1.00000000E+007 +2.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H2+C2H<=>C6H2+H +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+C2H<=>C6H3 +4.50000000E+037 -7.68000000E+000 +7.10000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7CHO !\MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 /C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. !\MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC3H7CHO<=>CH3+CH2CH2CHO 1.63E+24 -2.246 90369.3 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 5.08E+75 -18.00 112571. / !PLOG / 1.00E-01 1.06E+74 -17.16 114909. / !PLOG / 1.00E+00 4.34E+68 -15.32 114871. / !PLOG / 2.00E+00 1.18E+66 -14.51 114150. / !PLOG / 5.00E+00 9.02E+61 -13.24 112595. / !PLOG / 1.00E+01 2.09E+58 -12.14 110957./ !PLOG / 2.00E+01 1.98E+54 -10.95 108941./ !PLOG / 1.00E+02 1.17E+44 -7.96 103173./ !NC3H7CHO<=>C2H5+CH2CHO 15.12E+27 -3.5 84479.1 !*2.0 \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING NC3H7CHO<=>C2H5+CH2CHO 7.56E+27 -3.5 81479.1 !-3KCAL \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !NC3H7CHO<=>C2H5+CH2CHO 7.56E+27 -3.5 84479.1 ! \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 1.06E+84 -20.36 111587. / !PLOG / 1.00E-01 3.81E+79 -18.78 112049. / !PLOG / 1.00E+00 2.77E+71 -16.21 109808. / !PLOG / 2.00E+00 1.32E+68 -15.20 108415. / !PLOG / 5.00E+00 1.38E+63 -13.70 106038. / !PLOG / 1.00E+01 1.00E+59 -12.48 103870. / !PLOG / 2.00E+01 4.47E+54 -11.21 101449. / !PLOG / 1.00E+02 3.29E+44 -8.27 95388. / !NC3H7CHO<=>NC3H7+HCO 2.24E+28 -3.51 86757.5 !*2.0\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING NC3H7CHO<=>NC3H7+HCO 1.12E+28 -3.51 83757.5 !-3kCal\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !NC3H7CHO<=>NC3H7+HCO 1.12E+28 -3.51 86757.5 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 4.96E+82 -20.03 112118. / !PLOG / 1.00E-01 1.88E+79 -18.73 113315. / !PLOG / 1.00E+00 1.40E+72 -16.42 111916. / !PLOG / 2.00E+00 1.24E+69 -15.48 110771. / !PLOG / 5.00E+00 2.56E+64 -14.06 108688. / !PLOG / 1.00E+01 2.69E+60 -12.88 106700. / !PLOG / 2.00E+01 1.48E+56 -11.62 104410. / !PLOG / 1.00E+02 8.51E+45 -8.65 98406. / NC3H7CHO<=>H+C3H6CHO-1 5.42E+15 -0.23 91529.3 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 1.05E+66 -15.68 112632. / !PLOG / 1.00E-01 8.38E+64 -15.00 115320. / !PLOG / 1.00E+00 1.33E+60 -13.32 115720. / !PLOG / 2.00E+00 5.34E+57 -12.55 115141. / !PLOG / 5.00E+00 6.62E+53 -11.34 113771. / !PLOG / 1.00E+01 2.09E+50 -10.28 112260. / !PLOG / 2.00E+01 2.49E+46 -9.11 110351. / !PLOG / 1.00E+02 1.67E+36 -6.13 104698. / !DONG 0414!CH2CH2CHO+H=C2H5CHO 1.00E+14 0.000 0 !WAGNON1@LLNL.GOV! ESTIMATE NC3H7CHO<=>H+NC3H7CO 4.07E+17 -0.5778 88995.0 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 2.59E+70 -16.65 112450. / !PLOG / 1.00E-01 1.14E+68 -15.64 114361. / !PLOG / 1.00E+00 9.73E+61 -13.61 113804. / !PLOG / 2.00E+00 1.69E+59 -12.74 112917. / !PLOG / 5.00E+00 7.62E+54 -11.42 111153. / !PLOG / 1.00E+01 1.27E+51 -10.29 109373. / !PLOG / 2.00E+01 9.44E+46 -9.06 107243. / !PLOG / 1.00E+02 5.20E+36 -6.07 101363. / NC3H7CHO<=>CO+C3H8 .1000E+15 .000 75000.0 NC3H7CHO<=>CH2CO+C2H6 .1000E+15 .000 75000.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !DONG NEED TO CHECK !CH3CHO+H=CH3CO+H2 6.900E+05 2.400 1905 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 !CH3CHO+H=CH2CHO+H2 1.050E+05 2.500 8041 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 !NC3H7CHO+H<=>NC3H7CO+H2 1.000E+005 2.580 1220.0 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING NC3H7CHO+H<=>NC3H7CO+H2 8.460E+05 2.3 1545.0 !\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+H<=>C3H6CHO-1+H2 2.15E+06 2.29 2.88E+03 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING NC3H7CHO+H<=>C3H6CHO-1+H2 1.050E+05 2.500 5041 !Ea-3kcal, Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 NC3H7CHO+H<=>C3H6CHO-2+H2 1.300E+006 2.400 4471.0 NC3H7CHO+H<=>C3H6CHO-3+H2 2.63E+05 2.69 6.45E+03 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING !NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 NC3H7CHO+O<=>NC3H7CO+OH 5.800E+12 0.000 1800.00 !\Author: SD !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING !NC3H7CHO+O<=>C3H6CHO-1+OH 2.16E+11 0.23 2.97E+03 NC3H7CHO+O<=>C3H6CHO-1+OH 1.444E+11 0.23 2.97E+03 !\Author: SD !\Ref:ZHANG ET AL.!\Comment: WARNING NC3H7CHO+O<=>C3H6CHO-2+OH 2.810E+013 0.000 5200.0 !NC3H7CHO+O<=>C3H6CHO-3+OH 2.82E+13 0.00 7.85E+03 NC3H7CHO+O<=>C3H6CHO-3+OH 3.710E+06 2.400 5.505E+03 !\Author: SD !\Ref:ZHANG ET AL.!\Comment: WARNING !NC3H7CHO+OH<=>NC3H7CO+H2O 1.700E+012 0.000 -619.0 !DONG 0430!NC3H7CHO+OH<=>NC3H7CO+H2O 2.80E+12 0.00 -709.0 !CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING !DONG 0427!NC3H7CHO+OH<=>NC3H7CO+H2O 5.60E+12 0.00 -709.0 !*2.0, DONG 0427, CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING NC3H7CHO+OH<=>NC3H7CO+H2O 3.7300E+04 2.60 -2.3000E+03 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O !DONG 0429!NC3H7CHO+OH<=>NC3H7CO+H2O 1.0600E+05 2.60 -4.5970E+03 !\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !DONG 0429!NC3H7CHO+OH<=>C3H6CHO-1+H2O 2.36E+02 3.15 -3050.045 !Analogy with 2-Butanone \Author: SD !\Ref: C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. NC3H7CHO+OH<=>C3H6CHO-1+H2O 4.72E+02 3.15 -3050.045 !*2.0, DONG 0430, Analogy with 2-Butanone \Author: SD !\Ref: C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. NC3H7CHO+OH<=>C3H6CHO-2+H2O +7.0550000E+009 +9.3500000E-001 +5.0470000E+002 !ANALOGY FROM NC5H12+OH<=>C5H11-2+H2O\AUTHOR: JB !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\COMMENT: NC3H7CHO+OH<=>C3H6CHO-3+H2O +1.3660000E+007 +1.8130000E+000 +8.6840000E+002 !ANALOGY FROM NC5H12+OH<=>C5H11-1+H2O \AUTHOR: JB !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\COMMENT: !NC3H7CHO+CH3<=>NC3H7CO+CH4 1.420E-003 4.580 1966.0 NC3H7CHO+CH3<=>NC3H7CO+CH4 2.99E+00 3.6 4338!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+CH3<=>C3H6CHO-1+CH4 2.55E+01 3.28 5.27E+03 NC3H7CHO+CH3<=>C3H6CHO-1+CH4 6.16E-01 3.6 6581!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING NC3H7CHO+CH3<=>C3H6CHO-2+CH4 1.510E+000 3.460 5481.0 !NC3H7CHO+CH3<=>C3H6CHO-3+CH4 9.04E-01 3.65 7.15E+03 NC3H7CHO+CH3<=>C3H6CHO-3+CH4 1.05E-01 4.0 9253!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+HO2<=>NC3H7CO+H2O2 0.950E+004 2.70 11520.0 !DONG 0429!NC3H7CHO+HO2<=>NC3H7CO+H2O2 1.746E+013 0.000 16293.0 !ANALOFY FROM CH3CHO\Author: SD !\REF: Altarawneh, Mohammednoor, et al. Journal of computational chemistry 32.8 (2011): 1725-1733. !DONG 0430!NC3H7CHO+HO2<=>NC3H7CO+H2O2 3.7200E-05 5.00 3.5040E+03 !\Author: SD !\Ref:J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.6500E-05 5.00 3.5040E+03 !*1.25, \Author: SD !\Ref:J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: !NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.02E-01 3.82 9348.83 !JORGE MENDES !NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 8.42E-02 3.93 13388.4!\Author: SD !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, J. Mendes, J. Phys. Chem. A 117 (2013) 4515-4525. NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 7.7483E+12 0.00 1.8248E+04 !EA-5KCAL, ANALOFY FROM CH3CHO\Author: SD !\REF: Altarawneh, Mohammednoor, et al. Journal of computational chemistry 32.8 (2011): 1725-1733. NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 +7.87600000E+001 +3.37000000E+000 +1.37200000E+004 !ANALOGY WITH NC5H12+HO2<=>C5H11-2+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: !NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 1.02E+01 3.59 1.72E+04 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 1.04E+01 3.59 1.56E+04 !ANALOGY FROM AKANE \AUTHOR: SD !\REF:60% of new rate !NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 6.18E-05 4.91 14079.88 !\Author: SD !\Ref: !NC3H7CHO+O2<=>NC3H7CO+HO2 9.030E+013 0.000 43320.0 NC3H7CHO+O2<=>NC3H7CO+HO2 9.00E+12 5.00E-01 4.22E+04!\Author: SD !\Ref:ANALOGY TO CH3CHO!\Comment: NC3H7CHO+O2<=>C3H6CHO-1+HO2 3.03E+13 0.00 4.59E+04 NC3H7CHO+O2<=>C3H6CHO-2+HO2 2.000E+013 0.000 49800.0 NC3H7CHO+O2<=>C3H6CHO-3+HO2 3.00E+13 0.00 5.23E+04 NC3H7CHO+C2H5<=>NC3H7CO+C2H6 7.360E+004 2.000 5917.09 !M. Pelucchi,Combust. Flame 162 (2015) 265-286. NUI MECH !NC3H7CHO+C2H5<=>C3H6CHO-1+C2H6 4.50E+10 0.00 8.60E+03 NC3H7CHO+C2H5<=>C3H6CHO-1+C2H6 3.00E+10 0.00 8.60E+03 !Analogy with 3-Pentanone, Serinyel et al, J. Phys. Chem. A, Vol. 114, No. 46, 2010 NC3H7CHO+C2H5<=>C3H6CHO-2+C2H6 5.000E+010 0.000 10400.0 !NC3H7CHO+C2H5<=>C3H6CHO-3+C2H6 7.90E+10 0.00 1.23E+04 NC3H7CHO+C2H5<=>C3H6CHO-3+C2H6 1.00E+011 0.00 10400.0 !Analogy with C3H8+C2H5=NC3H7+C2H6 !NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.69E+05 2.0438 2353.2 !ANALOGY FROM CH3CHO+CH3O \Ref: Zhang, Xiaoyuan, et al. Combustion and Flame 191 (2018): 431-441. DUP NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 9.62E+03 2.5005 158.95 DUP !DONG 0422!CH3CHO+CH3O = CH2CHO+CH3OH 26.502 3.4519 5873.3 ! 26.502 !DONG 0422!DUP !DONG 0422!CH3CHO+CH3O = CH2CHO+CH3OH 5.64E-06 4.93 627.69 ! 5.64E-06 !DONG 0422!DUP NC3H7CHO+CH3O<=>C3H6CHO-1+CH3OH 8.64E+11 0.00 4.57E+03 NC3H7CHO+CH3O<=>C3H6CHO-2+CH3OH 3.000E+011 0.000 7000.0 NC3H7CHO+CH3O<=>C3H6CHO-3+CH3OH 1.50E+11 0.00 7.00E+03 !NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 3.010E+012 0.000 11920.0 NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 0.32179 3.9447 9503.1 !ANALOGY FROM CH3CHO+CH3O \Ref: Zhang, Xiaoyuan, et al. Combustion and Flame 191 (2018): 431-441. DUP NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.99E-06 4.9756 5268.2 DUP NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 5.16E+12 0.05 1.79E+04 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 1.018E+001 3.580 14810.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 6.93E-01 3.97 1.83E+04 !NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 6.030E+011 0.000 3300.00 NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 1.69E+05 2.0438 2353.2 !ANALOGY FROM CH3CHO+CH3O DUP NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 9.62E+03 2.5005 158.95 DUP NC3H7CHO+C2H5O<=>C3H6CHO-1+C2H5OH 8.64E+11 0.00 4.57E+03 NC3H7CHO+C2H5O<=>C3H6CHO-2+C2H5OH 3.000E+011 0.000 7000.0 NC3H7CHO+C2H5O<=>C3H6CHO-3+C2H5OH 1.50E+11 0.00 7.00E+03 NC3H7CHO+C2H5O2<=>NC3H7CO+C2H5O2H 0.32179 3.9447 9503.1 !ANALOGY FROM CH3CHO+CH3O DUP NC3H7CHO+C2H5O2<=>NC3H7CO+C2H5O2H 4.99E-06 4.9756 5268.2 DUP NC3H7CHO+C2H5O2<=>C3H6CHO-2+C2H5O2H 6.320E+001 3.370 13720.0 NC3H7CHO+CH3CO3<=>NC3H7CO+CH3CO3H 1.9158 3.6426 5641.9 !ANALOGY FROM C2H5CHO DUP NC3H7CHO+CH3CO3<=>NC3H7CO+CH3CO3H 9.81E-04 4.3201 2636.1 DUP NC3H7CHO+C2H5CO3<=>NC3H7CO+C2H5CO3H 1.9158 3.6426 5641.9 !ANALOGY FROM C2H5CHO DUP NC3H7CHO+C2H5CO3<=>NC3H7CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP !NC3H7CHO+C2H3<=>NC3H7CO+C2H4 3.256E+005 2.000 3965.69 NC3H7CHO+C2H3<=>NC3H7CO+C2H4 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+C2H3<=>C3H6CHO-1+C2H4 4.50E+10 0.00 5.60E+03 NC3H7CHO+C2H3<=>C3H6CHO-2+C2H4 4.000E+011 0.000 16800.0 NC3H7CHO+NC3H7<=>NC3H7CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+IC3H7<=>NC3H7CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+C3H5-A<=>NC3H7CO+C3H6 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_DECOMPOSITION !___________________________________________________________________________________________________________ !ALFA NC3H7CO<=>NC3H7+CO 5.78E+014 0.00 16843.51 ! J.M. SIMMIE, J.PHYS.CHEM 2012 !C2H5CO<=>C2H5+CO 8.36E+26 -4.35 17980.0 !\Author: SP\ REF: Zador and Miller, Proceedings of the Combustion Institute 35 (2015) 181-188 !PLOG /9.869E-04 2.71E+04 2.24 57900.0/ !PLOG /9.869E-04 7.50E+19 -3.79 13100.0/ !PLOG /9.869E-03 1.03E+34 -8.02 17220.0/ !PLOG /9.869E-03 2.96E+32 -6.92 24420.0/ !PLOG /9.869E-02 2.12E+34 -7.75 17700.0/ !PLOG /9.869E-02 3.76E+38 -8.36 28690.0/ !PLOG /9.869E-01 5.84E+33 -7.20 18180.0/ !PLOG /9.869E-01 1.53E+61 -14.60 43220.0/ !PLOG /9.869E+00 5.82E+31 -6.20 18470.0/ !PLOG /9.869E+00 1.39E+151 -40.33 99390.0/ !PLOG /9.869E+01 2.80E+12 0.00 13150.0/ !PLOG /9.869E+01 2.22E+37 -7.65 21720.0/ C2H5+CH2CO<=>NC3H7CO 3.33E+002 2.73 13953.89 ! L.K. HUYNH, A. VIOLI J.ORG.CHEM 2007 FIT !BETA CH3+C2H3CHO<=>C3H6CHO-1 1.76E+004 2.48 6130.0 ! ANALOGY CH3+C3H6<=>SC4H9 CURRAN IGCK 2005 C3H6CHO-1<=>C2H5CHCO+H 1.25E+22 -2.54 51800.0 !CH3CHCHO=CH3CHCO+H\Author: SD !\Ref: Zador and Miller, Proceedings of the Combustion Institute 35 (2015) 181-188!\Comment: WARNING PLOG/9.869E-04 1.14E+54 -13.74 61230.0/ PLOG/9.869E-04 9.50E+40 -10.18 52990.0/ ! fit btw. 300 and 1000 K with MAE of 0.6%, 1.0% PLOG/9.869E-03 9.85E+55 -13.82 63040.0/ PLOG/9.869E-03 1.00E+42 -10.07 53880.0/ ! fit btw. 300 and 1200 K with MAE of 1.1%, 2.1% PLOG/9.869E-02 1.15E+58 -14.03 65370.0/ PLOG/9.869E-02 7.92E+35 -7.68 53180.0/ ! fit btw. 300 and 1700 K with MAE of 1.6%, 2.9% PLOG/9.869E-01 3.42E+55 -12.85 66370.0/ PLOG/9.869E-01 1.10E+32 -6.22 52730.0/ ! fit btw. 300 and 1900 K with MAE of 2.0%, 4.7% PLOG/9.869E+00 1.87E+50 -10.89 66680.0/ PLOG/9.869E+00 3.68E+29 -5.31 52430.0/ ! fit btw. 300 and 1900 K with MAE of 3.4%, 8.2% PLOG/9.869E+01 1.31E+45 -9.08 67080.0/ PLOG/9.869E+01 4.87E+23 -3.29 51230.0/ ! fit btw. 300 and 2000 K with MAE of 4.8%, 12.0% ! C3H6CHO-3<=>CH2CHO+C2H4 7.400E+11 0.00 2.197E+04 !\Author: SD !\Ref: Veloo, Peter S., et al. Combustion and flame 160.9 (2013): 1609-1626. !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERIZATIONS !___________________________________________________________________________________________________________ ! !DELTA-ALFA C3H6CHO-3<=>NC3H7CO 7.73E+11 0.00 15464.4 ! J.M. SIMMIE, J.PHYS.CHEM 2012 !GAMMA-ALFA C3H6CHO-2<=>NC3H7CO 3.80E+10 0.67 3.21E+04 ! MATHEU, ALKOXY RADICALS ISOMERIZATION RULES !BETA-ALFA C3H6CHO-1<=>NC3H7CO 3.56E+10 0.88 3.73E+04 ! MATHEU, ALKOXY RADICALS ISOMERIZATION RULES !=========================================================================================================== !\SUBSPECIES: C2H5CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C2H5CHCO+OH<=>NC3H7+CO2 +3.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H5CHCO+H<=>NC3H7+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H5CHCO+O<=>C3H6+CO2 +3.20000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H5CHCO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC3H5CHO<=>C3H6+CO +3.90000000E+014 +0.00000000E+000 +6.90000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CO+H<=>SC3H5CHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING CH2CHCHCHO+H<=>SC3H5CHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !SC3H5CHO+OH<=>SC3H5CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:BILL ADDED !\COMMENT: SC3H5CHO+OH<=>SC3H5CO+H2O 3.73e+04 2.60 -2300 !!KUKKADAPU1@LLNL.GOV, RATE RULE FOR ABST FROM ALDEHYDIC HYDROGEN !\AUTHOR: !\REF:BILL ADDED !\COMMENT: SC3H5CHO+HO2<=>SC3H5CO+H2O2 +1.00000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+CH3<=>SC3H5CO+CH4 +3.98000000E+012 +0.00000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+O<=>SC3H5CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+O2<=>SC3H5CO+HO2 +4.00000000E+013 +0.00000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+H<=>SC3H5CO+H2 +2.60000000E+012 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+C2H3<=>SC3H5CO+C2H4 +1.11000000E+000 +3.50000000E+000 +4.68200000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+H<=>CH2CHCHCHO+H2 +1.70000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+O<=>CH2CHCHCHO+OH +5.24000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+OH<=>CH2CHCHCHO+H2O +4.46000000E+006 +2.07200000E+000 +1.05100000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 +2.10000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 +2.21000000E+000 +3.50000000E+000 +4.68200000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ SC3H5CHO+H<=>CH3+C2H3CHO +4.00000000E+021 -2.39000000E+000 +1.11800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+H<=>C3H6+HCO +4.00000000E+021 -2.39000000E+000 +1.11800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H5-S+CO<=>SC3H5CO +5.00000000E+012 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING CH2CHCHCHO<=>C3H5-A+CO +6.10000000E+005 +9.20000000E-001 -1.12000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED CH2CHCHCHO+O2<=>C2H3CHO+HOCO +1.20000000E+036 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED !=========================================================================================================== !\ENDSUBSPECIES: SC3H5CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3COCH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C2H3COCH3+OH<=>CH3CHO+CH3CO +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+OH=>CH2CO+C2H3+H2O +5.10000000E+011 +0.00000000E+000 +1.19200000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+HO2=>CH2CHO+CH3CO+OH +6.03000000E+009 +0.00000000E+000 +7.94900000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 +8.50000000E+012 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O +3.97000000E+011 +0.00000000E+000 +1.70500000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.75800000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3COCH3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5COCH3 !\MECHCOMMENTS: KPS, 22 / 07 / 2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? !\MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3(METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5COCH3+OH<=>CH2CH2COCH3+H2O +7.55000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>CH2CH2COCH3+OH +2.25000000E+013 +0.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>CH2CH2COCH3+H2 +9.16000000E+006 +2.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>CH2CH2COCH3+HO2 +2.05000000E+013 +0.00000000E+000 +5.13100000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 +3.19000000E+001 +3.17000000E+000 +7.17200000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH +2.17000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.93800000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 +5.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+OH<=>CH3CHCOCH3+H2O +8.45000000E+011 +0.00000000E+000 -2.28000000E+002 !\Author: WARNING !\Ref: ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 +2.00000000E+011 +0.00000000E+000 +8.69800000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>CH3CHCOCH3+OH +3.07000000E+013 +0.00000000E+000 +3.40000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>CH3CHCOCH3+H2 +4.46000000E+006 +2.00000000E+000 +3.20000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>CH3CHCOCH3+HO2 +1.55000000E+013 +0.00000000E+000 +4.19700000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 +1.74000000E+000 +3.46000000E+000 +3.68000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH +1.45000000E+011 +0.00000000E+000 +2.77100000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H +2.00000000E+012 +0.00000000E+000 +1.52500000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 +3.00000000E+011 +0.00000000E+000 +3.40000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 +3.00000000E+010 +0.00000000E+000 +8.60000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+OH<=>C2H5COCH2+H2O +5.10000000E+011 +0.00000000E+000 +1.19200000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>C2H5COCH2+H2O2 +2.38000000E+004 +2.55000000E+000 +1.46900000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>C2H5COCH2+OH +5.00000000E+012 +0.00000000E+000 +5.96200000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>C2H5COCH2+H2 +9.30000000E+012 +0.00000000E+000 +6.35700000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>C2H5COCH2+HO2 +2.05000000E+013 +0.00000000E+000 +4.91500000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>C2H5COCH2+CH4 +1.62000000E+011 +0.00000000E+000 +9.63000000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH +2.17000000E+011 +0.00000000E+000 +4.66000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.75800000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 +6.15000000E+010 +0.00000000E+000 +4.27800000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 +5.00000000E+010 +0.00000000E+000 +1.16000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3COCH3+H<=>CH3CHCOCH3 +5.00000000E+012 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING CH3CHCO+CH3<=>CH3CHCOCH3 +1.23000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING C2H5COCH2<=>CH2CO+C2H5 +1.00000000E+014 +0.00000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: WKM 19 / 04 / 2010 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C4 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C5 !\MODCOMMENTS: KPS, 22 / 07 / 2015. WHEN COMBINING JBS PENTANE MECAHNISMS WITH CWS IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE !\MODCOMMENTS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES /DIENES !\MODCOMMENTS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBS AC5H10 KINETICS INTO CWS AC5H10 MECHANISM !\MODCOMMENTS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. !\MODCOMMENTS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT !\MODCOMMENTS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT !\MODCOMMENTS: THE DISTILLATION CURVE(HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. !\MODCOMMENTS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: !\MODCOMMENTS: HEPTANE /OCTANE /TOLUENE /IC4H8 /C5H10 /C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS !\MODCOMMENTS: OF REAL FUELS. !\MODCOMMENTS: KPS, 22 / 07 / 2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWS C6 / C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5 / C6 / C7 ALKANES. !\MODCOMMENTS: MODELLERS NEED TO DISCUSS. !\MODCOMMENTS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. !\MODCOMMENTS: JB, 06 / 10 / 2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NC5H12<=>NC3H7+C2H5 +9.00000000E+045 -8.13000000E+000 +1.02538000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +1.18000000E+096 -2.31700000E+001 +1.26046000E+005 / PLOG / +1.00000000E-001 +1.85500000E+089 -2.09000000E+001 +1.25630000E+005 / PLOG / +1.00000000E+000 +3.55000000E+076 -1.70200000E+001 +1.20458000E+005 / PLOG / +2.00000000E+000 +3.47500000E+071 -1.55400000E+001 +1.17854000E+005 / PLOG / +5.00000000E+000 +2.16000000E+064 -1.34300000E+001 +1.13815000E+005 / PLOG / +1.00000000E+001 +4.55000000E+058 -1.17900000E+001 +1.10456000E+005 / PLOG / +2.00000000E+001 +1.02000000E+053 -1.01500000E+001 +1.06996000E+005 / PLOG / +5.00000000E+001 +9.00000000E+045 -8.13000000E+000 +1.02538000E+005 / NC5H12<=>PC4H9+CH3 +9.74000000E+043 -7.75000000E+000 +1.03923000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +7.09000000E+092 -2.24600000E+001 +1.26235000E+005 / PLOG / +1.00000000E-001 +4.83000000E+086 -2.03600000E+001 +1.26331000E+005 / PLOG / +1.00000000E+000 +3.24000000E+074 -1.66300000E+001 +1.21640000E+005 / PLOG / +2.00000000E+000 +4.03000000E+069 -1.51800000E+001 +1.19142000E+005 / PLOG / +5.00000000E+000 +3.00000000E+062 -1.30900000E+001 +1.15199000E+005 / PLOG / +1.00000000E+001 +6.47000000E+056 -1.14400000E+001 +1.11875000E+005 / PLOG / +2.00000000E+001 +1.36000000E+051 -9.80000000E+000 +1.08418000E+005 / PLOG / +5.00000000E+001 +9.74000000E+043 -7.75000000E+000 +1.03923000E+005 / NC5H12<=>C5H11-1+H +3.28000000E+046 -8.67000000E+000 +1.20241000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +1.99000000E+074 -1.77500000E+001 +1.24798000E+005 / PLOG / +1.00000000E-001 +5.72000000E+076 -1.80100000E+001 +1.31106000E+005 / PLOG / +1.00000000E+000 +4.42000000E+072 -1.64600000E+001 +1.32942000E+005 / PLOG / +2.00000000E+000 +4.56000000E+069 -1.55200000E+001 +1.32148000E+005 / PLOG / +5.00000000E+000 +2.64000000E+064 -1.39200000E+001 +1.30026000E+005 / PLOG / +1.00000000E+001 +3.80000000E+059 -1.24800000E+001 +1.27648000E+005 / PLOG / +2.00000000E+001 +1.44000000E+054 -1.08900000E+001 +1.24707000E+005 / PLOG / +5.00000000E+001 +3.28000000E+046 -8.67000000E+000 +1.20241000E+005 / NC5H12<=>C5H11-2+H +2.50000000E+045 -8.36000000E+000 +1.15883000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +6.93000000E+079 -1.92400000E+001 +1.25716000E+005 / PLOG / +1.00000000E-001 +7.69000000E+079 -1.88300000E+001 +1.30425000E+005 / PLOG / +1.00000000E+000 +2.34000000E+073 -1.66300000E+001 +1.30412000E+005 / PLOG / +2.00000000E+000 +5.64000000E+069 -1.55200000E+001 +1.29087000E+005 / PLOG / +5.00000000E+000 +6.77000000E+063 -1.37400000E+001 +1.26353000E+005 / PLOG / +1.00000000E+001 +4.30000000E+058 -1.22100000E+001 +1.23622000E+005 / PLOG / +2.00000000E+001 +1.06000000E+053 -1.05700000E+001 +1.20451000E+005 / PLOG / +5.00000000E+001 +2.50000000E+045 -8.36000000E+000 +1.15883000E+005 / NC5H12<=>C5H11-3+H +1.26000000E+045 -8.36000000E+000 +1.15883000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +3.49000000E+079 -1.92400000E+001 +1.25716000E+005 / PLOG / +1.00000000E-001 +3.88000000E+079 -1.88400000E+001 +1.30425000E+005 / PLOG / +1.00000000E+000 +1.18000000E+073 -1.66300000E+001 +1.30412000E+005 / PLOG / +2.00000000E+000 +2.84000000E+069 -1.55200000E+001 +1.29087000E+005 / PLOG / +5.00000000E+000 +3.41000000E+063 -1.37400000E+001 +1.26353000E+005 / PLOG / +1.00000000E+001 +2.17000000E+058 -1.22100000E+001 +1.23622000E+005 / PLOG / +2.00000000E+001 +5.32000000E+052 -1.05700000E+001 +1.20451000E+005 / PLOG / +5.00000000E+001 +1.26000000E+045 -8.36000000E+000 +1.15883000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC5H12+O2<=>C5H11-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: APPEARS TO HAVE BEEN SLIGHTLY MODIFIED FROM THAT STATED IN ORIGINAL SOURCE NC5H12+OH<=>C5H11-1+H2O +2.73200000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-1+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING NC5H12+CH3<=>C5H11-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+CH3O<=>C5H11-1+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: SEEMS TO BE AN ESTIMATE FROM FRED DRYER. UNKNOWN SOURCE OR YEAR !NC5H12+CH3O2<=>C5H11-1+CH3O2H +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-1+HO2CHO +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O2<=>C5H11-2+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-2+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-2+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+OH<=>C5H11-2+H2O +1.41100000E+010 +9.35000000E-001 +5.04700000E+002 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-2+H2O2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING NC5H12+CH3<=>C5H11-2+CH4 +1.68000000E+005 +2.13300000E+000 +7.57400000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2. NC5H12+CH3O<=>C5H11-2+CH3OH +2.20000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING !NC5H12+CH3O2<=>C5H11-2+CH3O2H +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-2+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-2+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-2+HO2CHO +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-1<=>C5H11-2+NC5H12 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O2<=>C5H11-3+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-3+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-3+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+OH<=>C5H11-3+H2O +5.72100000E+006 +1.81100000E+000 -1.01550000E+003 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-3+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING NC5H12+CH3<=>C5H11-3+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2. NC5H12+CH3O<=>C5H11-3+CH3OH +1.10000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING !NC5H12+CH3O2<=>C5H11-3+CH3O2H +1.01900000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-3+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-3+HO2CHO +1.01900000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-1<=>C5H11-3+NC5H12 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-2<=>C5H11-3+NC5H12 +5.00000000E+010 +0.00000000E+000 +1.23000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+CH3O2<=>C5H11-1+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC5H12+CH3O2<=>C5H11-2+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+CH3O2<=>C5H11-3+CH3O2H 0.66E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+C2H5O2<=>C5H11-1+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC5H12+C2H5O2<=>C5H11-2+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+C2H5O2<=>C5H11-3+C2H5O2H 0.66E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+CH3CO3<=>CH3CO3H+C5H11-1 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+CH3CO3<=>CH3CO3H+C5H11-2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+CH3CO3<=>CH3CO3H+C5H11-3 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-1+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-2+HO2CHO +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-3+HO2CHO +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CC5H10+H<=>DC5H11 +5.09000000E+014 -4.20000000E-001 +4.79700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.66000000E+053 -1.41300000E+001 +1.19400000E+004 / PLOG / +1.00000000E-001 +3.75000000E+049 -1.23000000E+001 +1.23000000E+004 / PLOG / +1.00000000E+000 +1.79000000E+039 -8.62000000E+000 +1.06200000E+004 / PLOG / +1.00000000E+001 +1.61000000E+029 -5.19000000E+000 +8.50600000E+003 / PLOG / +1.00000000E+002 +6.87000000E+019 -2.10000000E+000 +6.14200000E+003 / PLOG / +1.00000000E+003 +5.09000000E+014 -4.20000000E-001 +4.79700000E+003 / CC5H10+H<=>CC5H11 +4.07000000E+014 -2.40000000E-001 +3.11900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.41000000E+053 -1.32900000E+001 +1.16600000E+004 / PLOG / +1.00000000E-001 +1.43000000E+044 -1.00700000E+001 +1.02500000E+004 / PLOG / +1.00000000E+000 +1.09000000E+033 -6.30000000E+000 +7.79500000E+003 / PLOG / +1.00000000E+001 +1.07000000E+025 -3.63000000E+000 +5.90100000E+003 / PLOG / +1.00000000E+002 +3.43000000E+019 -1.82000000E+000 +4.52200000E+003 / PLOG / +1.00000000E+003 +4.07000000E+014 -2.40000000E-001 +3.11900000E+003 / CC5H10+H<=>BC5H11 +6.89000000E-006 +5.37000000E+000 +8.25900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.96000000E+052 -1.40200000E+001 +1.51100000E+004 / PLOG / +1.00000000E-001 +4.96000000E+047 -1.18200000E+001 +1.67500000E+004 / PLOG / +1.00000000E+000 +3.51000000E+034 -7.21000000E+000 +1.57100000E+004 / PLOG / +1.00000000E+001 +4.26000000E+019 -2.29000000E+000 +1.34000000E+004 / PLOG / +1.00000000E+002 +9.30000000E+006 +1.71000000E+000 +1.10600000E+004 / PLOG / +1.00000000E+003 +6.89000000E-006 +5.37000000E+000 +8.25900000E+003 / CC5H10+H<=>AC5H11 +3.01000000E-004 +4.75000000E+000 +4.93000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.54000000E+054 -1.44800000E+001 +1.34900000E+004 / PLOG / +1.00000000E-001 +2.13000000E+049 -1.22000000E+001 +1.43500000E+004 / PLOG / +1.00000000E+000 +1.16000000E+036 -7.66000000E+000 +1.28600000E+004 / PLOG / +1.00000000E+001 +4.27000000E+021 -2.96000000E+000 +1.04200000E+004 / PLOG / +1.00000000E+002 +6.72000000E+005 +1.98000000E+000 +6.92000000E+003 / PLOG / +1.00000000E+003 +3.01000000E-004 +4.75000000E+000 +4.93000000E+003 / CC5H10+H<=>C2H4+IC3H7 +1.59000000E-006 +6.01000000E+000 +5.37900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.56000000E+010 +1.06000000E+000 +4.07700000E+003 / PLOG / +1.00000000E-001 +2.87000000E+013 +1.30000000E-001 +6.30500000E+003 / PLOG / +1.00000000E+000 +4.40000000E+015 -4.40000000E-001 +8.65700000E+003 / PLOG / +1.00000000E+001 +1.99000000E+013 +3.30000000E-001 +9.52200000E+003 / PLOG / +1.00000000E+002 +1.30000000E+005 +2.80000000E+000 +8.13600000E+003 / PLOG / +1.00000000E+003 +1.59000000E-006 +6.01000000E+000 +5.37900000E+003 / CC5H10+H<=>C4H8-2+CH3 +2.33000000E-009 +6.95000000E+000 +4.03500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.22000000E+016 -7.90000000E-001 +5.86300000E+003 / PLOG / +1.00000000E-001 +3.58000000E+019 -1.50000000E+000 +8.37300000E+003 / PLOG / +1.00000000E+000 +4.23000000E+018 -1.15000000E+000 +9.76200000E+003 / PLOG / +1.00000000E+001 +3.91000000E+012 +7.00000000E-001 +9.24700000E+003 / PLOG / +1.00000000E+002 +1.17000000E+002 +3.85000000E+000 +6.86700000E+003 / PLOG / +1.00000000E+003 +2.33000000E-009 +6.95000000E+000 +4.03500000E+003 / CC5H10+H<=>IC4H8+CH3 +5.47000000E-021 +1.01900000E+001 +1.03800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.30000000E+011 +4.00000000E-001 +7.50700000E+003 / PLOG / +1.00000000E-001 +4.45000000E+017 -1.36000000E+000 +1.21000000E+004 / PLOG / +1.00000000E+000 +9.98000000E+020 -2.22000000E+000 +1.64200000E+004 / PLOG / +1.00000000E+001 +9.95000000E+015 -5.90000000E-001 +1.79800000E+004 / PLOG / +1.00000000E+002 +3.30000000E+000 +4.09000000E+000 +1.54800000E+004 / PLOG / +1.00000000E+003 +5.47000000E-021 +1.01900000E+001 +1.03800000E+004 / CC5H10+H<=>C3H6+C2H5 +1.79000000E-019 +9.59000000E+000 +8.17100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.13000000E+013 -3.90000000E-001 +5.63700000E+003 / PLOG / +1.00000000E-001 +1.10000000E+019 -1.94000000E+000 +9.85900000E+003 / PLOG / +1.00000000E+000 +9.30000000E+021 -2.67000000E+000 +1.39800000E+004 / PLOG / +1.00000000E+001 +1.11000000E+017 -1.06000000E+000 +1.55500000E+004 / PLOG / +1.00000000E+002 +1.22000000E+002 +3.46000000E+000 +1.32400000E+004 / PLOG / +1.00000000E+003 +1.79000000E-019 +9.59000000E+000 +8.17100000E+003 / CC5H10+H<=>C4H8-1+CH3 +1.50000000E-020 +9.92000000E+000 +8.82200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+010 +6.00000000E-001 +5.58700000E+003 / PLOG / +1.00000000E-001 +7.01000000E+015 -9.80000000E-001 +9.74000000E+003 / PLOG / +1.00000000E+000 +2.47000000E+019 -1.90000000E+000 +1.40200000E+004 / PLOG / +1.00000000E+001 +2.25000000E+015 -5.60000000E-001 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.00000000E+001 +3.79000000E+000 +1.38600000E+004 / PLOG / +1.00000000E+003 +1.50000000E-020 +9.92000000E+000 +8.82200000E+003 / CC5H10+H<=>AC5H10+H +5.12000000E-026 +1.16400000E+001 +1.00800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.51000000E+002 +3.01000000E+000 +6.24300000E+003 / PLOG / +1.00000000E-001 +1.48000000E+008 +1.39000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +3.41000000E+012 +2.20000000E-001 +1.47500000E+004 / PLOG / +1.00000000E+001 +3.37000000E+009 +1.26000000E+000 +1.70000000E+004 / PLOG / +1.00000000E+002 +4.48000000E-005 +5.47000000E+000 +1.51500000E+004 / PLOG / +1.00000000E+003 +5.12000000E-026 +1.16400000E+001 +1.00800000E+004 / CC5H10+H<=>BC5H10+H +6.53000000E-013 +7.73000000E+000 +5.17400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.74000000E+010 +7.10000000E-001 +6.10900000E+003 / PLOG / +1.00000000E-001 +1.09000000E+014 -1.60000000E-001 +8.72000000E+003 / PLOG / +1.00000000E+000 +1.07000000E+014 -8.00000000E-002 +1.04300000E+004 / PLOG / +1.00000000E+001 +7.66000000E+008 +1.51000000E+000 +1.02500000E+004 / PLOG / +1.00000000E+002 +6.60000000E-002 +4.53000000E+000 +8.07700000E+003 / PLOG / +1.00000000E+003 +6.53000000E-013 +7.73000000E+000 +5.17400000E+003 / DC5H11<=>CC5H11 +4.51000000E-003 +4.31000000E+000 +2.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.36000000E+019 -4.00000000E+000 +2.84600000E+004 / PLOG / +1.00000000E-001 +8.88000000E+013 -1.76000000E+000 +2.86700000E+004 / PLOG / +1.00000000E+000 +3.18000000E+005 +1.32000000E+000 +2.76100000E+004 / PLOG / +1.00000000E+001 +5.90000000E+001 +2.76000000E+000 +2.74500000E+004 / PLOG / +1.00000000E+002 +4.95000000E-004 +4.52000000E+000 +2.65000000E+004 / PLOG / +1.00000000E+003 +4.51000000E-003 +4.31000000E+000 +2.72200000E+004 / DC5H11<=>BC5H11 +6.66000000E-013 +6.86000000E+000 +2.00500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.28000000E-001 +2.19000000E+000 +1.92900000E+004 / PLOG / +1.00000000E-001 +6.97000000E-007 +4.23000000E+000 +1.90500000E+004 / PLOG / +1.00000000E+000 +8.75000000E-014 +6.71000000E+000 +1.80600000E+004 / PLOG / +1.00000000E+001 +5.36000000E-014 +6.97000000E+000 +1.87400000E+004 / PLOG / +1.00000000E+002 +1.54000000E-016 +7.90000000E+000 +1.84900000E+004 / PLOG / +1.00000000E+003 +6.66000000E-013 +6.86000000E+000 +2.00500000E+004 / DC5H11<=>AC5H11 +3.74000000E-001 +3.38000000E+000 +1.55100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+009 -3.10000000E-001 +1.68300000E+004 / PLOG / +1.00000000E-001 +7.96000000E+005 +1.07000000E+000 +1.62400000E+004 / PLOG / +1.00000000E+000 +2.35000000E+001 +2.62000000E+000 +1.53200000E+004 / PLOG / +1.00000000E+001 +4.48000000E+000 +2.93000000E+000 +1.54100000E+004 / PLOG / +1.00000000E+002 +4.51000000E-002 +3.62000000E+000 +1.50300000E+004 / PLOG / +1.00000000E+003 +3.74000000E-001 +3.38000000E+000 +1.55100000E+004 / DC5H11<=>C2H4+IC3H7 +6.03000000E+016 -9.30000000E-001 +2.94600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.06000000E+048 -1.15000000E+001 +3.64000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+040 -8.74000000E+000 +3.50500000E+004 / PLOG / +1.00000000E+000 +2.13000000E+031 -5.73000000E+000 +3.30900000E+004 / PLOG / +1.00000000E+001 +1.00000000E+025 -3.62000000E+000 +3.16100000E+004 / PLOG / +1.00000000E+002 +3.97000000E+019 -1.85000000E+000 +3.02000000E+004 / PLOG / +1.00000000E+003 +6.03000000E+016 -9.30000000E-001 +2.94600000E+004 / DC5H11<=>C4H8-2+CH3 +9.00000000E-006 +5.46000000E+000 +3.85500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.62000000E+047 -1.20700000E+001 +4.40100000E+004 / PLOG / +1.00000000E-001 +1.02000000E+042 -9.87000000E+000 +4.54100000E+004 / PLOG / +1.00000000E+000 +1.19000000E+030 -5.67000000E+000 +4.46300000E+004 / PLOG / +1.00000000E+001 +3.71000000E+016 -1.20000000E+000 +4.27100000E+004 / PLOG / +1.00000000E+002 +1.08000000E+002 +3.38000000E+000 +3.97400000E+004 / PLOG / +1.00000000E+003 +9.00000000E-006 +5.46000000E+000 +3.85500000E+004 / DC5H11<=>IC4H8+CH3 +1.87000000E-009 +6.26000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.40000000E+046 -1.18200000E+001 +4.25100000E+004 / PLOG / +1.00000000E-001 +1.39000000E+038 -8.72000000E+000 +4.26800000E+004 / PLOG / +1.00000000E+000 +7.52000000E+023 -3.93000000E+000 +4.07900000E+004 / PLOG / +1.00000000E+001 +1.01000000E+011 +2.40000000E-001 +3.87600000E+004 / PLOG / +1.00000000E+002 +2.52000000E-003 +4.49000000E+000 +3.59300000E+004 / PLOG / +1.00000000E+003 +1.87000000E-009 +6.26000000E+000 +3.50000000E+004 / DC5H11<=>C3H6+C2H5 +6.51000000E+001 +3.17000000E+000 +3.36600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.61000000E+053 -1.33100000E+001 +4.19700000E+004 / PLOG / +1.00000000E-001 +5.37000000E+044 -1.02000000E+001 +4.14900000E+004 / PLOG / +1.00000000E+000 +7.38000000E+030 -5.67000000E+000 +3.92300000E+004 / PLOG / +1.00000000E+001 +2.25000000E+019 -2.04000000E+000 +3.72000000E+004 / PLOG / +1.00000000E+002 +3.35000000E+007 +1.57000000E+000 +3.46300000E+004 / PLOG / +1.00000000E+003 +6.51000000E+001 +3.17000000E+000 +3.36600000E+004 / DC5H11<=>C4H8-1+CH3 +4.23000000E+001 +3.26000000E+000 +3.53300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.97000000E+054 -1.37800000E+001 +4.35000000E+004 / PLOG / +1.00000000E-001 +3.84000000E+046 -1.08600000E+001 +4.33900000E+004 / PLOG / +1.00000000E+000 +6.18000000E+032 -6.31000000E+000 +4.13200000E+004 / PLOG / +1.00000000E+001 +3.57000000E+020 -2.41000000E+000 +3.91900000E+004 / PLOG / +1.00000000E+002 +8.70000000E+007 +1.46000000E+000 +3.64600000E+004 / PLOG / +1.00000000E+003 +4.23000000E+001 +3.26000000E+000 +3.53300000E+004 / DC5H11<=>AC5H10+H +9.68000000E-005 +4.81000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.11000000E+054 -1.43100000E+001 +4.58100000E+004 / PLOG / +1.00000000E-001 +1.34000000E+048 -1.18100000E+001 +4.63200000E+004 / PLOG / +1.00000000E+000 +4.40000000E+034 -7.26000000E+000 +4.46100000E+004 / PLOG / +1.00000000E+001 +4.75000000E+020 -2.75000000E+000 +4.22000000E+004 / PLOG / +1.00000000E+002 +2.64000000E+005 +2.01000000E+000 +3.88200000E+004 / PLOG / +1.00000000E+003 +9.68000000E-005 +4.81000000E+000 +3.68000000E+004 / DC5H11<=>BC5H10+H +3.47000000E-010 +6.50000000E+000 +3.82600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.38000000E+048 -1.29200000E+001 +4.53500000E+004 / PLOG / +1.00000000E-001 +3.24000000E+041 -1.01000000E+001 +4.61400000E+004 / PLOG / +1.00000000E+000 +6.50000000E+027 -5.36000000E+000 +4.48200000E+004 / PLOG / +1.00000000E+001 +3.06000000E+013 -6.20000000E-001 +4.27000000E+004 / PLOG / +1.00000000E+002 +1.47000000E-002 +4.23000000E+000 +3.95600000E+004 / PLOG / +1.00000000E+003 +3.47000000E-010 +6.50000000E+000 +3.82600000E+004 / CC5H11<=>BC5H11 +9.19000000E-004 +4.36000000E+000 +2.74100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.13000000E+018 -3.47000000E+000 +2.93900000E+004 / PLOG / +1.00000000E-001 +5.94000000E+011 -1.04000000E+000 +2.91000000E+004 / PLOG / +1.00000000E+000 +1.80000000E+003 +1.97000000E+000 +2.77000000E+004 / PLOG / +1.00000000E+001 +6.66000000E-001 +3.25000000E+000 +2.74300000E+004 / PLOG / +1.00000000E+002 +1.12000000E-001 +3.63000000E+000 +2.77300000E+004 / PLOG / +1.00000000E+003 +9.19000000E-004 +4.36000000E+000 +2.74100000E+004 / CC5H11<=>AC5H11 +3.35000000E-016 +7.92000000E+000 +2.26600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.29000000E-006 +3.64000000E+000 +2.17300000E+004 / PLOG / +1.00000000E-001 +4.22000000E-012 +5.95000000E+000 +2.12800000E+004 / PLOG / +1.00000000E+000 +1.64000000E-019 +8.58000000E+000 +2.01000000E+004 / PLOG / +1.00000000E+001 +3.45000000E-019 +8.65000000E+000 +2.08700000E+004 / PLOG / +1.00000000E+002 +1.39000000E-016 +7.96000000E+000 +2.21900000E+004 / PLOG / +1.00000000E+003 +3.35000000E-016 +7.92000000E+000 +2.26600000E+004 / CC5H11<=>C2H4+IC3H7 +1.31000000E-004 +5.13000000E+000 +4.05700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.42000000E+046 -1.17700000E+001 +4.61300000E+004 / PLOG / +1.00000000E-001 +9.00000000E+041 -9.67000000E+000 +4.75100000E+004 / PLOG / +1.00000000E+000 +2.14000000E+030 -5.63000000E+000 +4.66400000E+004 / PLOG / +1.00000000E+001 +3.63000000E+017 -1.44000000E+000 +4.48100000E+004 / PLOG / +1.00000000E+002 +3.47000000E+005 +2.33000000E+000 +4.25600000E+004 / PLOG / +1.00000000E+003 +1.31000000E-004 +5.13000000E+000 +4.05700000E+004 / CC5H11<=>C4H8-2+CH3 +5.59000000E+014 -3.30000000E-001 +3.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.59000000E+042 -9.64000000E+000 +3.87500000E+004 / PLOG / +1.00000000E-001 +2.21000000E+034 -6.80000000E+000 +3.70000000E+004 / PLOG / +1.00000000E+000 +1.51000000E+026 -4.08000000E+000 +3.50400000E+004 / PLOG / +1.00000000E+001 +1.13000000E+021 -2.38000000E+000 +3.37900000E+004 / PLOG / +1.00000000E+002 +5.14000000E+017 -1.28000000E+000 +3.29400000E+004 / PLOG / +1.00000000E+003 +5.59000000E+014 -3.30000000E-001 +3.21000000E+004 / CC5H11<=>IC4H8+CH3 +6.25000000E-006 +5.37000000E+000 +3.88700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.29000000E+048 -1.20000000E+001 +4.60100000E+004 / PLOG / +1.00000000E-001 +3.33000000E+040 -9.16000000E+000 +4.65400000E+004 / PLOG / +1.00000000E+000 +3.91000000E+026 -4.48000000E+000 +4.47200000E+004 / PLOG / +1.00000000E+001 +4.88000000E+013 -3.30000000E-001 +4.25700000E+004 / PLOG / +1.00000000E+002 +1.06000000E+004 +2.65000000E+000 +4.08900000E+004 / PLOG / +1.00000000E+003 +6.25000000E-006 +5.37000000E+000 +3.88700000E+004 / CC5H11<=>C3H6+C2H5 +1.42000000E-008 +6.10000000E+000 +3.97300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.14000000E+047 -1.20800000E+001 +4.72000000E+004 / PLOG / +1.00000000E-001 +7.03000000E+039 -9.12000000E+000 +4.77600000E+004 / PLOG / +1.00000000E+000 +2.03000000E+025 -4.22000000E+000 +4.58700000E+004 / PLOG / +1.00000000E+001 +1.19000000E+012 +5.00000000E-002 +4.36900000E+004 / PLOG / +1.00000000E+002 +1.09000000E+002 +3.16000000E+000 +4.19300000E+004 / PLOG / +1.00000000E+003 +1.42000000E-008 +6.10000000E+000 +3.97300000E+004 / CC5H11<=>C4H8-1+CH3 +9.92000000E-009 +6.16000000E+000 +4.10100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.43000000E+048 -1.24700000E+001 +4.83400000E+004 / PLOG / +1.00000000E-001 +3.03000000E+041 -9.72000000E+000 +4.92400000E+004 / PLOG / +1.00000000E+000 +1.61000000E+027 -4.86000000E+000 +4.75700000E+004 / PLOG / +1.00000000E+001 +2.23000000E+013 -3.50000000E-001 +4.53200000E+004 / PLOG / +1.00000000E+002 +3.22000000E+002 +3.03000000E+000 +4.33800000E+004 / PLOG / +1.00000000E+003 +9.92000000E-009 +6.16000000E+000 +4.10100000E+004 / CC5H11<=>AC5H10+H +9.34000000E-008 +5.93000000E+000 +4.18500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.89000000E+048 -1.26800000E+001 +4.87500000E+004 / PLOG / +1.00000000E-001 +1.07000000E+043 -1.02300000E+001 +4.99700000E+004 / PLOG / +1.00000000E+000 +4.32000000E+029 -5.61000000E+000 +4.86500000E+004 / PLOG / +1.00000000E+001 +2.40000000E+015 -9.50000000E-001 +4.63800000E+004 / PLOG / +1.00000000E+002 +6.98000000E+003 +2.67000000E+000 +4.42900000E+004 / PLOG / +1.00000000E+003 +9.34000000E-008 +5.93000000E+000 +4.18500000E+004 / CC5H11<=>BC5H10+H +4.08000000E+013 -2.20000000E-001 +3.60700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.49000000E+047 -1.15900000E+001 +4.37800000E+004 / PLOG / +1.00000000E-001 +2.83000000E+038 -8.46000000E+000 +4.21500000E+004 / PLOG / +1.00000000E+000 +4.54000000E+028 -5.17000000E+000 +3.99100000E+004 / PLOG / +1.00000000E+001 +8.33000000E+021 -2.93000000E+000 +3.82800000E+004 / PLOG / +1.00000000E+002 +2.62000000E+017 -1.45000000E+000 +3.71500000E+004 / PLOG / +1.00000000E+003 +4.08000000E+013 -2.20000000E-001 +3.60700000E+004 / BC5H11<=>AC5H11 +4.17000000E-005 +4.89000000E+000 +2.97000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.68000000E+014 -2.27000000E+000 +3.08600000E+004 / PLOG / +1.00000000E-001 +2.45000000E+008 +1.00000000E-001 +3.07100000E+004 / PLOG / +1.00000000E+000 +9.79000000E-001 +3.10000000E+000 +2.94000000E+004 / PLOG / +1.00000000E+001 +2.72000000E-003 +4.10000000E+000 +2.93900000E+004 / PLOG / +1.00000000E+002 +2.58000000E-003 +4.24000000E+000 +2.99200000E+004 / PLOG / +1.00000000E+003 +4.17000000E-005 +4.89000000E+000 +2.97000000E+004 / BC5H11<=>C2H4+IC3H7 +9.24000000E-009 +6.08000000E+000 +3.97300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.32000000E+043 -1.10100000E+001 +4.60000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+037 -8.42000000E+000 +4.68100000E+004 / PLOG / +1.00000000E+000 +2.10000000E+024 -4.04000000E+000 +4.54200000E+004 / PLOG / +1.00000000E+001 +1.42000000E+012 -8.00000000E-002 +4.36400000E+004 / PLOG / +1.00000000E+002 +2.71000000E+001 +3.26000000E+000 +4.17500000E+004 / PLOG / +1.00000000E+003 +9.24000000E-009 +6.08000000E+000 +3.97300000E+004 / BC5H11<=>C4H8-2+CH3 +5.14000000E-006 +5.39000000E+000 +4.17100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.30000000E+048 -1.21600000E+001 +4.84300000E+004 / PLOG / +1.00000000E-001 +1.73000000E+041 -9.49000000E+000 +4.93000000E+004 / PLOG / +1.00000000E+000 +2.75000000E+027 -4.81000000E+000 +4.76600000E+004 / PLOG / +1.00000000E+001 +1.66000000E+014 -5.30000000E-001 +4.55200000E+004 / PLOG / +1.00000000E+002 +1.72000000E+004 +2.57000000E+000 +4.37900000E+004 / PLOG / +1.00000000E+003 +5.14000000E-006 +5.39000000E+000 +4.17100000E+004 / BC5H11<=>IC4H8+CH3 +2.90000000E+013 +3.00000000E-002 +3.10300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.34000000E+040 -9.09000000E+000 +3.74200000E+004 / PLOG / +1.00000000E-001 +3.77000000E+032 -6.30000000E+000 +3.57200000E+004 / PLOG / +1.00000000E+000 +3.32000000E+024 -3.61000000E+000 +3.38100000E+004 / PLOG / +1.00000000E+001 +3.42000000E+019 -1.95000000E+000 +3.26100000E+004 / PLOG / +1.00000000E+002 +2.30000000E+016 -9.00000000E-001 +3.18300000E+004 / PLOG / +1.00000000E+003 +2.90000000E+013 +3.00000000E-002 +3.10300000E+004 / BC5H11<=>C3H6+C2H5 +1.42000000E-005 +5.37000000E+000 +4.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.93000000E+047 -1.18900000E+001 +4.81800000E+004 / PLOG / +1.00000000E-001 +2.69000000E+041 -9.51000000E+000 +4.93800000E+004 / PLOG / +1.00000000E+000 +2.13000000E+028 -5.01000000E+000 +4.80400000E+004 / PLOG / +1.00000000E+001 +2.91000000E+015 -8.20000000E-001 +4.60800000E+004 / PLOG / +1.00000000E+002 +2.42000000E+005 +2.32000000E+000 +4.43700000E+004 / PLOG / +1.00000000E+003 +1.42000000E-005 +5.37000000E+000 +4.20900000E+004 / BC5H11<=>C4H8-1+CH3 +5.12000000E-006 +5.52000000E+000 +4.32200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.94000000E+047 -1.20900000E+001 +4.90800000E+004 / PLOG / +1.00000000E-001 +2.21000000E+042 -9.89000000E+000 +5.05700000E+004 / PLOG / +1.00000000E+000 +3.94000000E+029 -5.46000000E+000 +4.94600000E+004 / PLOG / +1.00000000E+001 +1.86000000E+016 -1.09000000E+000 +4.74800000E+004 / PLOG / +1.00000000E+002 +3.17000000E+005 +2.28000000E+000 +4.56300000E+004 / PLOG / +1.00000000E+003 +5.12000000E-006 +5.52000000E+000 +4.32200000E+004 / BC5H11<=>AC5H10+H +1.66000000E+013 +1.80000000E-001 +3.74500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.41000000E+048 -1.19100000E+001 +4.50700000E+004 / PLOG / +1.00000000E-001 +2.68000000E+040 -8.91000000E+000 +4.38500000E+004 / PLOG / +1.00000000E+000 +1.24000000E+030 -5.40000000E+000 +4.16300000E+004 / PLOG / +1.00000000E+001 +3.54000000E+022 -2.87000000E+000 +3.98700000E+004 / PLOG / +1.00000000E+002 +3.21000000E+017 -1.20000000E+000 +3.86300000E+004 / PLOG / +1.00000000E+003 +1.66000000E+013 +1.80000000E-001 +3.74500000E+004 / BC5H11<=>BC5H10+H +6.01000000E+013 -1.60000000E-001 +3.63900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.43000000E+047 -1.16600000E+001 +4.39000000E+004 / PLOG / +1.00000000E-001 +1.75000000E+039 -8.64000000E+000 +4.24900000E+004 / PLOG / +1.00000000E+000 +2.36000000E+029 -5.30000000E+000 +4.03000000E+004 / PLOG / +1.00000000E+001 +2.59000000E+022 -2.98000000E+000 +3.86600000E+004 / PLOG / +1.00000000E+002 +5.88000000E+017 -1.45000000E+000 +3.75100000E+004 / PLOG / +1.00000000E+003 +6.01000000E+013 -1.60000000E-001 +3.63900000E+004 / AC5H11<=>C2H4+IC3H7 +2.36000000E+000 +3.53000000E+000 +3.12800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.71000000E+050 -1.24500000E+001 +3.94400000E+004 / PLOG / +1.00000000E-001 +2.49000000E+041 -9.18000000E+000 +3.87300000E+004 / PLOG / +1.00000000E+000 +3.51000000E+027 -4.69000000E+000 +3.64000000E+004 / PLOG / +1.00000000E+001 +3.68000000E+016 -1.24000000E+000 +3.44600000E+004 / PLOG / +1.00000000E+002 +1.95000000E+003 +2.81000000E+000 +3.13800000E+004 / PLOG / +1.00000000E+003 +2.36000000E+000 +3.53000000E+000 +3.12800000E+004 / AC5H11<=>C4H8-2+CH3 +3.20000000E-010 +6.51000000E+000 +3.61000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.56000000E+046 -1.18300000E+001 +4.36700000E+004 / PLOG / +1.00000000E-001 +1.35000000E+038 -8.68000000E+000 +4.41100000E+004 / PLOG / +1.00000000E+000 +5.09000000E+022 -3.50000000E+000 +4.19600000E+004 / PLOG / +1.00000000E+001 +2.07000000E+009 +8.20000000E-001 +3.97200000E+004 / PLOG / +1.00000000E+002 +1.19000000E-001 +3.99000000E+000 +3.78800000E+004 / PLOG / +1.00000000E+003 +3.20000000E-010 +6.51000000E+000 +3.61000000E+004 / AC5H11<=>IC4H8+CH3 +2.08000000E-006 +5.54000000E+000 +3.59200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.46000000E+047 -1.18800000E+001 +4.26100000E+004 / PLOG / +1.00000000E-001 +1.74000000E+040 -9.14000000E+000 +4.33600000E+004 / PLOG / +1.00000000E+000 +1.40000000E+026 -4.37000000E+000 +4.16100000E+004 / PLOG / +1.00000000E+001 +1.58000000E+013 -1.80000000E-001 +3.95300000E+004 / PLOG / +1.00000000E+002 +3.57000000E+003 +2.81000000E+000 +3.78900000E+004 / PLOG / +1.00000000E+003 +2.08000000E-006 +5.54000000E+000 +3.59200000E+004 / AC5H11<=>C3H6+C2H5 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+045 -1.05200000E+001 +3.71900000E+004 / PLOG / +1.00000000E-001 +8.30000000E+036 -7.69000000E+000 +3.56700000E+004 / PLOG / +1.00000000E+000 +3.02000000E+028 -4.85000000E+000 +3.37500000E+004 / PLOG / +1.00000000E+001 +1.30000000E+023 -3.06000000E+000 +3.24900000E+004 / PLOG / +1.00000000E+002 +2.89000000E+019 -1.85000000E+000 +3.15900000E+004 / PLOG / +1.00000000E+003 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 / AC5H11<=>C4H8-1+CH3 +3.61000000E+015 -5.70000000E-001 +3.26000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.50000000E+047 -1.13800000E+001 +3.95500000E+004 / PLOG / +1.00000000E-001 +1.22000000E+039 -8.43000000E+000 +3.81600000E+004 / PLOG / +1.00000000E+000 +5.55000000E+029 -5.26000000E+000 +3.61000000E+004 / PLOG / +1.00000000E+001 +3.20000000E+023 -3.17000000E+000 +3.46600000E+004 / PLOG / +1.00000000E+002 +1.97000000E+019 -1.78000000E+000 +3.36400000E+004 / PLOG / +1.00000000E+003 +3.61000000E+015 -5.70000000E-001 +3.26000000E+004 / AC5H11<=>AC5H10+H +2.15000000E+013 -1.40000000E-001 +3.55700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.12000000E+049 -1.25000000E+001 +4.29900000E+004 / PLOG / +1.00000000E-001 +4.35000000E+041 -9.65000000E+000 +4.20700000E+004 / PLOG / +1.00000000E+000 +1.51000000E+031 -6.06000000E+000 +3.99200000E+004 / PLOG / +1.00000000E+001 +2.32000000E+023 -3.43000000E+000 +3.81600000E+004 / PLOG / +1.00000000E+002 +8.57000000E+017 -1.62000000E+000 +3.68400000E+004 / PLOG / +1.00000000E+003 +2.15000000E+013 -1.40000000E-001 +3.55700000E+004 / AC5H11<=>BC5H10+H +4.72000000E-008 +5.88000000E+000 +3.81500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+048 -1.25600000E+001 +4.47700000E+004 / PLOG / +1.00000000E-001 +1.34000000E+042 -1.01200000E+001 +4.60200000E+004 / PLOG / +1.00000000E+000 +2.63000000E+028 -5.39000000E+000 +4.46300000E+004 / PLOG / +1.00000000E+001 +2.07000000E+014 -7.70000000E-001 +4.24100000E+004 / PLOG / +1.00000000E+002 +1.26000000E+003 +2.75000000E+000 +4.04300000E+004 / PLOG / +1.00000000E+003 +4.72000000E-008 +5.88000000E+000 +3.81500000E+004 / C2H4+IC3H7<=>C4H8-2+CH3 +4.21000000E-026 +1.13200000E+001 +2.05500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.39000000E+005 +1.87000000E+000 +1.72800000E+004 / PLOG / +1.00000000E-001 +1.30000000E+011 +2.10000000E-001 +2.18300000E+004 / PLOG / +1.00000000E+000 +1.36000000E+014 -5.50000000E-001 +2.60000000E+004 / PLOG / +1.00000000E+001 +2.09000000E+009 +1.02000000E+000 +2.76000000E+004 / PLOG / +1.00000000E+002 +2.12000000E-006 +5.55000000E+000 +2.52700000E+004 / PLOG / +1.00000000E+003 +4.21000000E-026 +1.13200000E+001 +2.05500000E+004 / C2H4+IC3H7<=>IC4H8+CH3 +2.19000000E-027 +1.14200000E+001 +1.86400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.67000000E+007 +9.60000000E-001 +1.60600000E+004 / PLOG / +1.00000000E-001 +1.17000000E+013 -6.50000000E-001 +2.09100000E+004 / PLOG / +1.00000000E+000 +8.54000000E+014 -1.06000000E+000 +2.48400000E+004 / PLOG / +1.00000000E+001 +6.12000000E+008 +9.00000000E-001 +2.59800000E+004 / PLOG / +1.00000000E+002 +1.16000000E-007 +5.65000000E+000 +2.33800000E+004 / PLOG / +1.00000000E+003 +2.19000000E-027 +1.14200000E+001 +1.86400000E+004 / C2H4+IC3H7<=>C4H8-1+CH3 +1.55000000E-023 +1.03500000E+001 +1.69300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+019 -2.53000000E+000 +1.75700000E+004 / PLOG / +1.00000000E-001 +4.69000000E+023 -3.69000000E+000 +2.18700000E+004 / PLOG / +1.00000000E+000 +2.81000000E+023 -3.48000000E+000 +2.50500000E+004 / PLOG / +1.00000000E+001 +9.37000000E+014 -8.30000000E-001 +2.53000000E+004 / PLOG / +1.00000000E+002 +4.18000000E-002 +4.06000000E+000 +2.23000000E+004 / PLOG / +1.00000000E+003 +1.55000000E-023 +1.03500000E+001 +1.69300000E+004 / C2H4+IC3H7<=>AC5H10+H +1.69000000E-029 +1.20000000E+001 +1.77100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.05000000E+000 +1.60200000E+004 / PLOG / +1.00000000E-001 +1.18000000E+012 -4.20000000E-001 +2.04100000E+004 / PLOG / +1.00000000E+000 +8.28000000E+013 -8.30000000E-001 +2.42400000E+004 / PLOG / +1.00000000E+001 +6.27000000E+007 +1.13000000E+000 +2.53900000E+004 / PLOG / +1.00000000E+002 +1.59000000E-008 +5.84000000E+000 +2.28400000E+004 / PLOG / +1.00000000E+003 +1.69000000E-029 +1.20000000E+001 +1.77100000E+004 / C2H4+IC3H7<=>BC5H10+H +5.20000000E-030 +1.22200000E+001 +2.04600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.70000000E-002 +3.50000000E+000 +1.60500000E+004 / PLOG / +1.00000000E-001 +1.53000000E+005 +1.67000000E+000 +2.08400000E+004 / PLOG / +1.00000000E+000 +8.31000000E+008 +7.00000000E-001 +2.52900000E+004 / PLOG / +1.00000000E+001 +1.10000000E+005 +2.00000000E+000 +2.72600000E+004 / PLOG / +1.00000000E+002 +6.29000000E-010 +6.32000000E+000 +2.52500000E+004 / PLOG / +1.00000000E+003 +5.20000000E-030 +1.22200000E+001 +2.04600000E+004 / C4H8-2+CH3<=>IC4H8+CH3 +1.48000000E-025 +1.11600000E+001 +2.03400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.58000000E+013 -6.70000000E-001 +1.97100000E+004 / PLOG / +1.00000000E-001 +3.00000000E+019 -2.23000000E+000 +2.44800000E+004 / PLOG / +1.00000000E+000 +3.17000000E+020 -2.38000000E+000 +2.81200000E+004 / PLOG / +1.00000000E+001 +4.55000000E+012 +8.00000000E-002 +2.86200000E+004 / PLOG / +1.00000000E+002 +2.42000000E-005 +5.27000000E+000 +2.53700000E+004 / PLOG / +1.00000000E+003 +1.48000000E-025 +1.11600000E+001 +2.03400000E+004 / C4H8-2+CH3<=>C3H6+C2H5 +3.87000000E-026 +1.12500000E+001 +2.16100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.34000000E+010 +3.20000000E-001 +1.96600000E+004 / PLOG / +1.00000000E-001 +2.06000000E+016 -1.39000000E+000 +2.46500000E+004 / PLOG / +1.00000000E+000 +1.34000000E+018 -1.78000000E+000 +2.86000000E+004 / PLOG / +1.00000000E+001 +1.56000000E+011 +4.10000000E-001 +2.94700000E+004 / PLOG / +1.00000000E+002 +3.68000000E-006 +5.42000000E+000 +2.65000000E+004 / PLOG / +1.00000000E+003 +3.87000000E-026 +1.12500000E+001 +2.16100000E+004 / C4H8-2+CH3<=>C4H8-1+CH3 +4.39000000E-027 +1.15500000E+001 +2.23000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.07000000E+007 +1.25000000E+000 +1.96500000E+004 / PLOG / +1.00000000E-001 +3.11000000E+013 -5.60000000E-001 +2.46100000E+004 / PLOG / +1.00000000E+000 +1.19000000E+016 -1.18000000E+000 +2.88100000E+004 / PLOG / +1.00000000E+001 +1.05000000E+010 +7.60000000E-001 +3.00000000E+004 / PLOG / +1.00000000E+002 +8.19000000E-007 +5.62000000E+000 +2.72600000E+004 / PLOG / +1.00000000E+003 +4.39000000E-027 +1.15500000E+001 +2.23000000E+004 / C4H8-2+CH3<=>AC5H10+H +2.13000000E-028 +1.20100000E+001 +2.21700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.33000000E+005 +1.88000000E+000 +1.96000000E+004 / PLOG / +1.00000000E-001 +2.92000000E+011 +1.10000000E-001 +2.43200000E+004 / PLOG / +1.00000000E+000 +2.92000000E+014 -6.40000000E-001 +2.85700000E+004 / PLOG / +1.00000000E+001 +9.14000000E+008 +1.14000000E+000 +2.99400000E+004 / PLOG / +1.00000000E+002 +1.30000000E-007 +5.92000000E+000 +2.73000000E+004 / PLOG / +1.00000000E+003 +2.13000000E-028 +1.20100000E+001 +2.21700000E+004 / C4H8-2+CH3<=>BC5H10+H +2.50000000E-016 +8.36000000E+000 +1.48600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+012 -1.30000000E-001 +1.76500000E+004 / PLOG / +1.00000000E-001 +2.92000000E+014 -6.30000000E-001 +1.99800000E+004 / PLOG / +1.00000000E+000 +3.62000000E+012 +2.00000000E-002 +2.10200000E+004 / PLOG / +1.00000000E+001 +4.92000000E+005 +2.11000000E+000 +2.01800000E+004 / PLOG / +1.00000000E+002 +6.18000000E-006 +5.36000000E+000 +1.76200000E+004 / PLOG / +1.00000000E+003 +2.50000000E-016 +8.36000000E+000 +1.48600000E+004 / IC4H8+CH3<=>C3H6+C2H5 +3.37000000E-021 +1.00400000E+001 +2.30500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.79000000E+012 -2.50000000E-001 +2.05300000E+004 / PLOG / +1.00000000E-001 +1.03000000E+019 -1.95000000E+000 +2.53200000E+004 / PLOG / +1.00000000E+000 +1.73000000E+021 -2.47000000E+000 +2.93300000E+004 / PLOG / +1.00000000E+001 +9.43000000E+014 -4.70000000E-001 +3.04300000E+004 / PLOG / +1.00000000E+002 +9.55000000E-002 +4.35000000E+000 +2.77100000E+004 / PLOG / +1.00000000E+003 +3.37000000E-021 +1.00400000E+001 +2.30500000E+004 / IC4H8+CH3<=>C4H8-1+CH3 +3.41000000E-022 +1.03500000E+001 +2.37400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.16000000E+009 +6.80000000E-001 +2.05600000E+004 / PLOG / +1.00000000E-001 +1.30000000E+016 -1.09000000E+000 +2.52900000E+004 / PLOG / +1.00000000E+000 +1.24000000E+019 -1.83000000E+000 +2.95300000E+004 / PLOG / +1.00000000E+001 +5.57000000E+013 -1.00000000E-001 +3.09600000E+004 / PLOG / +1.00000000E+002 +2.08000000E-002 +4.56000000E+000 +2.84800000E+004 / PLOG / +1.00000000E+003 +3.41000000E-022 +1.03500000E+001 +2.37400000E+004 / IC4H8+CH3<=>AC5H10+H +3.46000000E-014 +8.12000000E+000 +1.55500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.54000000E+011 +5.00000000E-001 +1.71800000E+004 / PLOG / +1.00000000E-001 +2.19000000E+014 -2.30000000E-001 +1.96900000E+004 / PLOG / +1.00000000E+000 +3.60000000E+013 +8.00000000E-002 +2.11300000E+004 / PLOG / +1.00000000E+001 +5.62000000E+007 +1.87000000E+000 +2.07000000E+004 / PLOG / +1.00000000E+002 +2.75000000E-003 +4.95000000E+000 +1.84100000E+004 / PLOG / +1.00000000E+003 +3.46000000E-014 +8.12000000E+000 +1.55500000E+004 / !IC4H8+CH3<=> BC5H10+H 7.65E-14 7.84 14740.0 ! PLOG/1.000E-02 4.09E+13 -0.25 16970.0/ ! PLOG/1.000E-01 7.76E+15 -0.85 19380.0/ ! PLOG/1.000E+00 3.24E+14 -0.37 20610.0/ ! PLOG/1.000E+01 1.50E+08 1.57 19970.0/ ! PLOG/1.000E+02 4.12E-03 4.73 17570.0/ ! PLOG/1.000E+03 7.65E-14 7.84 14740.0/ IC4H8+CH3<=> BC5H10+H 7.65E-14 7.84 14740.0 !SN PLOG/1.000E-02 2E+13 -0.25 16970.0/ PLOG/1.000E-01 4E+15 -0.85 19380.0/ PLOG/1.000E+00 1.5E+14 -0.37 20610.0/ PLOG/1.000E+01 0.75E+08 1.57 19970.0/ PLOG/1.000E+02 2.1E-03 4.73 17570.0/ PLOG/1.000E+03 3.75E-14 7.84 14740.0/ C3H6+C2H5<=>AC5H10+H +2.23000000E-017 +8.47000000E+000 +1.59100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+005 +1.80000000E+000 +1.63700000E+004 / PLOG / +1.00000000E-001 +2.26000000E+008 +9.20000000E-001 +1.89500000E+004 / PLOG / +1.00000000E+000 +5.06000000E+008 +9.00000000E-001 +2.07700000E+004 / PLOG / +1.00000000E+001 +1.27000000E+004 +2.33000000E+000 +2.08100000E+004 / PLOG / +1.00000000E+002 +3.04000000E-006 +5.22000000E+000 +1.88200000E+004 / PLOG / +1.00000000E+003 +2.23000000E-017 +8.47000000E+000 +1.59100000E+004 / C3H6+C2H5<=>BC5H10+H +2.03000000E-027 +1.13600000E+001 +2.14800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+003 +2.08000000E+000 +1.78600000E+004 / PLOG / +1.00000000E-001 +3.68000000E+009 +2.90000000E-001 +2.25300000E+004 / PLOG / +1.00000000E+000 +1.12000000E+013 -6.10000000E-001 +2.69100000E+004 / PLOG / +1.00000000E+001 +2.51000000E+008 +9.20000000E-001 +2.86000000E+004 / PLOG / +1.00000000E+002 +2.79000000E-007 +5.44000000E+000 +2.63200000E+004 / PLOG / +1.00000000E+003 +2.03000000E-027 +1.13600000E+001 +2.14800000E+004 / C4H8-1+CH3<=>AC5H10+H +1.15000000E-016 +8.35000000E+000 +1.52800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.28000000E+004 +2.12000000E+000 +1.52100000E+004 / PLOG / +1.00000000E-001 +5.38000000E+007 +1.18000000E+000 +1.78000000E+004 / PLOG / +1.00000000E+000 +3.81000000E+008 +1.01000000E+000 +1.97800000E+004 / PLOG / +1.00000000E+001 +3.45000000E+004 +2.28000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.86000000E-005 +5.07000000E+000 +1.82000000E+004 / PLOG / +1.00000000E+003 +1.15000000E-016 +8.35000000E+000 +1.52800000E+004 / C4H8-1+CH3<=>BC5H10+H +2.31000000E-026 +1.11200000E+001 +2.07900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.75000000E+002 +2.37000000E+000 +1.66400000E+004 / PLOG / +1.00000000E-001 +7.29000000E+008 +5.60000000E-001 +2.11900000E+004 / PLOG / +1.00000000E+000 +8.12000000E+012 -5.00000000E-001 +2.57200000E+004 / PLOG / +1.00000000E+001 +1.15000000E+009 +7.90000000E-001 +2.77000000E+004 / PLOG / +1.00000000E+002 +4.70000000E-006 +5.15000000E+000 +2.56500000E+004 / PLOG / +1.00000000E+003 +2.31000000E-026 +1.11200000E+001 +2.07900000E+004 / AC5H10+H<=>BC5H10+H +2.32000000E-011 +7.43000000E+000 +5.31000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.02000000E+011 +7.20000000E-001 +5.81100000E+003 / PLOG / +1.00000000E-001 +3.64000000E+014 -1.80000000E-001 +8.41400000E+003 / PLOG / +1.00000000E+000 +8.18000000E+014 -2.10000000E-001 +1.02400000E+004 / PLOG / +1.00000000E+001 +1.69000000E+010 +1.25000000E+000 +1.02400000E+004 / PLOG / +1.00000000E+002 +3.50000000E+000 +4.16000000E+000 +8.22800000E+003 / PLOG / +1.00000000E+003 +2.32000000E-011 +7.43000000E+000 +5.31000000E+003 / C5H11-1<=>C4H8-1+CH3 +8.00419259E-009 +6.36187353E+000 +4.02527356E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.57621347E+063 -1.67990974E+001 +5.14850046E+004 / PLOG / +1.00000000E-001 +7.70937402E+064 -1.66613817E+001 +5.67066239E+004 / PLOG / +1.00000000E+000 +8.08239423E+056 -1.36621960E+001 +5.85829286E+004 / PLOG / +1.00000000E+001 +1.72114573E+040 -8.22781788E+000 +5.62475780E+004 / PLOG / +1.00000000E+002 +1.03480751E+019 -1.69193453E+000 +5.04283133E+004 / PLOG / +1.00000000E+003 +8.00419259E-009 +6.36187353E+000 +4.02527356E+004 / C5H11-1<=>C3H6+C2H5 +1.40246177E-007 +5.87216531E+000 +3.05696938E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.89425921E+066 -1.70298640E+001 +4.66483294E+004 / PLOG / +1.00000000E-001 +1.50579121E+064 -1.59092457E+001 +4.97273546E+004 / PLOG / +1.00000000E+000 +8.53878488E+051 -1.18508300E+001 +4.88227031E+004 / PLOG / +1.00000000E+001 +7.30287300E+034 -6.51474817E+000 +4.50678447E+004 / PLOG / +1.00000000E+002 +1.85688491E+016 -9.17180085E-001 +3.94283747E+004 / PLOG / +1.00000000E+003 +1.40246177E-007 +5.87216531E+000 +3.05696938E+004 / C5H11-1<=>C2H4+NC3H7 +2.85593298E+014 -2.04660703E-001 +3.15374630E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.47670520E+057 -1.44536836E+001 +4.30293257E+004 / PLOG / +1.00000000E-001 +3.57206371E+053 -1.27306872E+001 +4.37808166E+004 / PLOG / +1.00000000E+000 +6.76582804E+042 -9.12438246E+000 +4.14390064E+004 / PLOG / +1.00000000E+001 +3.24492322E+031 -5.48902164E+000 +3.80053215E+004 / PLOG / +1.00000000E+002 +2.52595100E+022 -2.63559309E+000 +3.47771982E+004 / PLOG / +1.00000000E+003 +2.85593298E+014 -2.04660703E-001 +3.15374630E+004 / C5H11-2<=>C4H8-1+CH3 +1.40474508E-007 +6.15716924E+000 +4.32999820E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.04343767E+063 -1.69040912E+001 +5.44384901E+004 / PLOG / +1.00000000E-001 +7.74669534E+065 -1.68645709E+001 +5.95552235E+004 / PLOG / +1.00000000E+000 +1.83982712E+059 -1.42555715E+001 +6.19057838E+004 / PLOG / +1.00000000E+001 +1.94294380E+041 -8.39048976E+000 +5.91341019E+004 / PLOG / +1.00000000E+002 +1.30717543E+020 -1.85430046E+000 +5.34125658E+004 / PLOG / +1.00000000E+003 +1.40474508E-007 +6.15716924E+000 +4.32999820E+004 / C5H11-2<=>C3H6+C2H5 +2.64404881E+013 +4.20152839E-002 +3.08164732E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.94784677E+061 -1.53952349E+001 +4.52389758E+004 / PLOG / +1.00000000E-001 +6.14529735E+053 -1.27423882E+001 +4.43125171E+004 / PLOG / +1.00000000E+000 +7.18894968E+041 -8.83543440E+000 +4.11384588E+004 / PLOG / +1.00000000E+001 +1.88666773E+028 -4.54834198E+000 +3.65299722E+004 / PLOG / +1.00000000E+002 +1.57328083E+020 -2.02697656E+000 +3.36030018E+004 / PLOG / +1.00000000E+003 +2.64404881E+013 +4.20152839E-002 +3.08164732E+004 / C5H11-2<=>C2H4+NC3H7 +2.26866143E-005 +5.29449777E+000 +3.65856112E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.96615949E+048 -1.15565814E+001 +4.44082473E+004 / PLOG / +1.00000000E-001 +4.59247155E+051 -1.20841710E+001 +4.92662471E+004 / PLOG / +1.00000000E+000 +1.09520045E+040 -8.19458406E+000 +4.86020370E+004 / PLOG / +1.00000000E+001 +1.53301902E+040 -8.07486172E+000 +5.21492610E+004 / PLOG / +1.00000000E+002 +1.24688384E+020 -1.99540113E+000 +4.60650855E+004 / PLOG / +1.00000000E+003 +2.26866143E-005 +5.29449777E+000 +3.65856112E+004 / C5H11-3<=>C4H8-1+CH3 +2.47138127E+012 +3.97614611E-001 +3.18326997E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.89712957E+061 -1.53913734E+001 +4.70601447E+004 / PLOG / +1.00000000E-001 +6.38734649E+051 -1.20546637E+001 +4.51821730E+004 / PLOG / +1.00000000E+000 +1.68861971E+039 -7.97247195E+000 +4.16215516E+004 / PLOG / +1.00000000E+001 +4.64773495E+028 -4.61687324E+000 +3.82008820E+004 / PLOG / +1.00000000E+002 +1.51634241E+019 -1.67385143E+000 +3.46363988E+004 / PLOG / +1.00000000E+003 +2.47138127E+012 +3.97614611E-001 +3.18326997E+004 / C5H11-3<=>C3H6+C2H5 +2.11113289E-007 +6.05107402E+000 +4.20412741E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.74183863E+059 -1.54908132E+001 +5.20459397E+004 / PLOG / +1.00000000E-001 +1.08236089E+067 -1.71450114E+001 +5.92601610E+004 / PLOG / +1.00000000E+000 +1.16213135E+059 -1.41690595E+001 +6.09344174E+004 / PLOG / +1.00000000E+001 +2.58753731E+032 -5.71424486E+000 +5.42489181E+004 / PLOG / +1.00000000E+002 +3.85714326E+019 -1.73536310E+000 +5.19260739E+004 / PLOG / +1.00000000E+003 +2.11113289E-007 +6.05107402E+000 +4.20412741E+004 / C5H11-3<=>C2H4+NC3H7 +1.78466305E-008 +6.25962743E+000 +4.35344881E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.23832571E+059 -1.56575691E+001 +5.32319959E+004 / PLOG / +1.00000000E-001 +1.14500593E+066 -1.70304960E+001 +6.02922496E+004 / PLOG / +1.00000000E+000 +4.99737943E+057 -1.39127384E+001 +6.19894416E+004 / PLOG / +1.00000000E+001 +3.42967773E+033 -6.19936793E+000 +5.64751338E+004 / PLOG / +1.00000000E+002 +7.57082940E+019 -1.95107419E+000 +5.39287233E+004 / PLOG / +1.00000000E+003 +1.78466305E-008 +6.25962743E+000 +4.35344881E+004 / C5H10-1+H<=>C5H11-1 +1.65369349E+012 +4.39513414E-001 +3.80500164E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.34671024E+064 -1.70321080E+001 +1.68066357E+004 / PLOG / +1.00000000E-001 +1.64623303E+062 -1.56843987E+001 +1.88610262E+004 / PLOG / +1.00000000E+000 +3.26211922E+050 -1.16480003E+001 +1.68627280E+004 / PLOG / +1.00000000E+001 +2.05172698E+036 -7.04204852E+000 +1.28322807E+004 / PLOG / +1.00000000E+002 +4.16248746E+023 -3.05218871E+000 +8.42417011E+003 / PLOG / +1.00000000E+003 +1.65369349E+012 +4.39513414E-001 +3.80500164E+003 / C5H10-1+H<=>C5H11-2 +2.77224587E+012 +4.35370677E-001 +2.47472339E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.44083294E+059 -1.54203092E+001 +1.40613184E+004 / PLOG / +1.00000000E-001 +7.00959933E+059 -1.48866369E+001 +1.66221539E+004 / PLOG / +1.00000000E+000 +4.24725633E+049 -1.13131247E+001 +1.51013620E+004 / PLOG / +1.00000000E+001 +1.62312980E+036 -6.94281779E+000 +1.13988806E+004 / PLOG / +1.00000000E+002 +2.41527837E+023 -2.91396731E+000 +6.91699926E+003 / PLOG / +1.00000000E+003 +2.77224587E+012 +4.35370677E-001 +2.47472339E+003 / C5H10-1+H<=>C5H11-3 +7.03032357E-010 +6.83788245E+000 +9.73985760E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.44215498E+064 -1.73914548E+001 +2.07326598E+004 / PLOG / +1.00000000E-001 +7.41023158E+066 -1.74785256E+001 +2.60752060E+004 / PLOG / +1.00000000E+000 +1.98534268E+060 -1.47892678E+001 +2.86435382E+004 / PLOG / +1.00000000E+001 +2.40549185E+038 -7.63279458E+000 +2.46273202E+004 / PLOG / +1.00000000E+002 +1.17209225E+020 -1.88902157E+000 +2.05920130E+004 / PLOG / +1.00000000E+003 +7.03032357E-010 +