diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index 6e7dab9346..261cf94bcd 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -1006,18 +1006,20 @@ index = 64, label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", ) entry( index = 65, + label = "CH4 + CH2(S) <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CH2(S) <=> CH3 + CH3""", +) + +entry( + index = 66, label = "CH4 + CH <=> C2H4 + H", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-400, 'cal/mol'), T0=(1, 'K')), @@ -1025,7 +1027,7 @@ ) entry( - index = 66, + index = 67, label = "CH3 <=> CH + H2", degeneracy = 1, elementary_high_p = True, @@ -1037,7 +1039,7 @@ ) entry( - index = 67, + index = 68, label = "CH3 <=> CH2 + H", degeneracy = 1, kinetics = ThirdBody( @@ -1048,21 +1050,23 @@ ) entry( - index = 68, + index = 69, label = "CH2 + H2 <=> CH3 + H", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.39, Ea=(7350, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.39, Ea=(7350, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> CH3 + H""", ) entry( - index = 69, + index = 70, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", +) + +entry( + index = 71, label = "CH3 + O <=> CH2O + H", degeneracy = 1, kinetics = Arrhenius(A=(6.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1070,7 +1074,7 @@ ) entry( - index = 70, + index = 72, label = "CH3 + O <=> H2 + CO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1078,7 +1082,7 @@ ) entry( - index = 71, + index = 73, label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), @@ -1086,7 +1090,7 @@ ) entry( - index = 72, + index = 74, label = "CH3 + OH <=> CH3OH", degeneracy = 1, elementary_high_p = True, @@ -1135,7 +1139,7 @@ ) entry( - index = 73, + index = 75, label = "CH3 + OH <=> CH2(S) + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -1183,7 +1187,7 @@ ) entry( - index = 74, + index = 76, label = "CH3 + OH <=> H2 + CH2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -1231,7 +1235,7 @@ ) entry( - index = 75, + index = 77, label = "CH3 + OH <=> H + CH2OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -1279,7 +1283,7 @@ ) entry( - index = 76, + index = 78, label = "CH3 + OH <=> H + CH3O", degeneracy = 1, kinetics = PDepArrhenius( @@ -1327,7 +1331,7 @@ ) entry( - index = 77, + index = 79, label = "CH3 + OH <=> H2 + HCOH", degeneracy = 1, kinetics = PDepArrhenius( @@ -1375,7 +1379,7 @@ ) entry( - index = 78, + index = 80, label = "CH3 + HO2 <=> CH3O + OH", degeneracy = 1, kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0.2688, Ea=(688, 'cal/mol'), T0=(1, 'K')), @@ -1383,7 +1387,7 @@ ) entry( - index = 79, + index = 81, label = "CH3 + O2 <=> CH3O + O", degeneracy = 1, kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28297, 'cal/mol'), T0=(1, 'K')), @@ -1391,7 +1395,7 @@ ) entry( - index = 80, + index = 82, label = "CH3 + O2 <=> CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9842, 'cal/mol'), T0=(1, 'K')), @@ -1399,7 +1403,7 @@ ) entry( - index = 81, + index = 83, label = "CH3 + O2 <=> CH3OO", degeneracy = 1, elementary_high_p = True, @@ -1465,7 +1469,7 @@ ) entry( - index = 82, + index = 84, label = "CH3 + HCO <=> CH4 + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -1501,7 +1505,7 @@ ) entry( - index = 83, + index = 85, label = "CH3 + HCO <=> CH2CO + H2", degeneracy = 1, kinetics = PDepArrhenius( @@ -1532,7 +1536,7 @@ ) entry( - index = 84, + index = 86, label = "CH3 + CH3 <=> C2H5 + H", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(16055, 'cal/mol'), T0=(1, 'K')), @@ -1540,26 +1544,28 @@ ) entry( - index = 85, + index = 87, label = "CH3 + CH2 <=> C2H4 + H", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius( - A = (1.2e+15, 'cm^3/(mol*s)'), - n = -0.3432, - Ea = (153, 'cal/mol'), - T0 = (1, 'K'), - ), - Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.3432, + Ea = (153, 'cal/mol'), + T0 = (1, 'K'), + ), shortDesc = u"""The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", ) entry( - index = 86, + index = 88, + label = "CH3 + CH2(S) <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2(S) <=> C2H4 + H""", +) + +entry( + index = 89, label = "CH3 + CH <=> C2H3 + H", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1567,7 +1573,7 @@ ) entry( - index = 87, + index = 90, label = "CH3 + C <=> C2H2 + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1575,7 +1581,7 @@ ) entry( - index = 88, + index = 91, label = "CH2 <=> CH + H", degeneracy = 1, kinetics = ThirdBody( @@ -1586,7 +1592,7 @@ ) entry( - index = 89, + index = 92, label = "CH2 <=> C + H2", degeneracy = 1, kinetics = ThirdBody( @@ -1602,35 +1608,23 @@ ) entry( - index = 90, + index = 93, label = "CH2 + H <=> CH + H2", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH2 + H <=> CH + H2""", ) entry( - index = 91, + index = 94, label = "CH2 + O <=> CO + H + H", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H + H""", ) entry( - index = 92, + index = 95, label = "CH2 + O <=> CO + H2", degeneracy = 1, kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), @@ -1638,26 +1632,20 @@ ) entry( - index = 93, + index = 96, label = "CH2 + OH <=> CH2O + H", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius( + kinetics = Arrhenius( A = (2.8e+13, 'cm^3/(mol*s)'), n = 0.1228, Ea = (161, 'cal/mol'), T0 = (1, 'K'), ), - Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH2O + H""", ) entry( - index = 94, + index = 97, label = "CH2 + OH <=> CH + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -1670,7 +1658,7 @@ ) entry( - index = 95, + index = 98, label = "CH2 + O2 <=> CO2 + H + H", degeneracy = 1, kinetics = Arrhenius( @@ -1683,7 +1671,7 @@ ) entry( - index = 96, + index = 99, label = "CH2 + O2 <=> CH2O + O", degeneracy = 1, kinetics = Arrhenius( @@ -1696,21 +1684,15 @@ ) entry( - index = 97, + index = 100, label = "CH2 + CO2 <=> CO + CH2O", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH2 + CO2 <=> CO + CH2O""", ) entry( - index = 98, + index = 101, label = "CH2 + CH2 <=> C2H2 + H + H", degeneracy = 1, kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), @@ -1718,7 +1700,7 @@ ) entry( - index = 99, + index = 102, label = "CH2 + CH2 <=> C2H2 + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), @@ -1726,7 +1708,7 @@ ) entry( - index = 100, + index = 103, label = "CH2 + CH <=> C2H2 + H", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1734,7 +1716,7 @@ ) entry( - index = 101, + index = 104, label = "CH2 + C <=> C2H + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1742,7 +1724,7 @@ ) entry( - index = 102, + index = 105, label = "CH2(S) + N2 <=> CH2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(430, 'cal/mol'), T0=(1, 'K')), @@ -1750,7 +1732,7 @@ ) entry( - index = 103, + index = 106, label = "CH2(S) + AR <=> CH2 + AR", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(884, 'cal/mol'), T0=(1, 'K')), @@ -1758,7 +1740,7 @@ ) entry( - index = 104, + index = 107, label = "CH2(S) + H <=> CH2 + H", degeneracy = 1, kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1766,7 +1748,31 @@ ) entry( - index = 105, + index = 108, + label = "CH2(S) + H <=> CH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H <=> CH + H2""", +) + +entry( + index = 109, + label = "CH2(S) + O <=> CO + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O <=> CO + 2H""", +) + +entry( + index = 110, + label = "CH2(S) + OH <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + OH <=> CH2O + H""", +) + +entry( + index = 111, label = "CH2(S) + O2 <=> CH2 + O2", degeneracy = 1, kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1774,7 +1780,7 @@ ) entry( - index = 106, + index = 112, label = "CH2(S) + H2O <=> CH2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1782,7 +1788,15 @@ ) entry( - index = 107, + index = 113, + label = "CH2(S) + CO2 <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CH2O + CO""", +) + +entry( + index = 114, label = "CH + H <=> C + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1790,7 +1804,7 @@ ) entry( - index = 108, + index = 115, label = "CH + O <=> CO + H", degeneracy = 1, kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1798,7 +1812,7 @@ ) entry( - index = 109, + index = 116, label = "CH + OH <=> HCO + H", degeneracy = 1, duplicate = True, @@ -1817,7 +1831,7 @@ ) entry( - index = 110, + index = 117, label = "CH + OH <=> H + CO + H", degeneracy = 1, kinetics = Arrhenius( @@ -1830,7 +1844,7 @@ ) entry( - index = 111, + index = 118, label = "CH + OH <=> C + H2O", degeneracy = 1, kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), @@ -1838,7 +1852,7 @@ ) entry( - index = 112, + index = 119, label = "CH + O2 <=> HCO + O", degeneracy = 1, duplicate = True, @@ -1857,7 +1871,7 @@ ) entry( - index = 113, + index = 120, label = "CH + O2 <=> H + CO + O", degeneracy = 1, kinetics = Arrhenius( @@ -1870,7 +1884,7 @@ ) entry( - index = 114, + index = 121, label = "CH + H2O <=> CH2O + H", degeneracy = 1, kinetics = Arrhenius( @@ -1883,7 +1897,7 @@ ) entry( - index = 115, + index = 122, label = "CH + CO2 <=> HCO + CO", degeneracy = 1, duplicate = True, @@ -1907,7 +1921,7 @@ ) entry( - index = 116, + index = 123, label = "CH + CO2 <=> H + CO + CO", degeneracy = 1, kinetics = Arrhenius( @@ -1920,7 +1934,7 @@ ) entry( - index = 117, + index = 124, label = "CH + CH2O <=> CH2CO + H", degeneracy = 1, kinetics = Arrhenius(A=(9.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), @@ -1928,7 +1942,7 @@ ) entry( - index = 118, + index = 125, label = "C + OH <=> CO + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1936,7 +1950,7 @@ ) entry( - index = 119, + index = 126, label = "C + O2 <=> CO + O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1944,7 +1958,7 @@ ) entry( - index = 120, + index = 127, label = "CH3OH <=> CH2(S) + H2O", degeneracy = 1, elementary_high_p = True, @@ -1966,7 +1980,7 @@ ) entry( - index = 121, + index = 128, label = "CH2OH + H <=> CH3OH", degeneracy = 1, elementary_high_p = True, @@ -1988,7 +2002,7 @@ ) entry( - index = 122, + index = 129, label = "CH3O + H <=> CH3OH", degeneracy = 1, elementary_high_p = True, @@ -2010,7 +2024,7 @@ ) entry( - index = 123, + index = 130, label = "CH3OH + H <=> CH2OH + H2", degeneracy = 1, kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), @@ -2018,7 +2032,7 @@ ) entry( - index = 124, + index = 131, label = "CH3OH + H <=> CH3O + H2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), @@ -2026,7 +2040,7 @@ ) entry( - index = 125, + index = 132, label = "CH3OH + O <=> CH2OH + OH", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), @@ -2034,7 +2048,7 @@ ) entry( - index = 126, + index = 133, label = "CH3OH + O <=> CH3O + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), @@ -2042,7 +2056,7 @@ ) entry( - index = 127, + index = 134, label = "CH3OH + OH <=> CH2OH + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -2055,7 +2069,7 @@ ) entry( - index = 128, + index = 135, label = "CH3OH + OH <=> CH3O + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -2068,7 +2082,7 @@ ) entry( - index = 129, + index = 136, label = "CH3OH + HO2 <=> CH2OH + H2O2", degeneracy = 1, kinetics = Arrhenius( @@ -2081,7 +2095,7 @@ ) entry( - index = 130, + index = 137, label = "CH3OH + HO2 <=> CH3O + H2O2", degeneracy = 1, kinetics = Arrhenius( @@ -2094,7 +2108,7 @@ ) entry( - index = 131, + index = 138, label = "CH3OH + O2 <=> CH2OH + HO2", degeneracy = 1, kinetics = Arrhenius( @@ -2107,7 +2121,7 @@ ) entry( - index = 132, + index = 139, label = "CH3O + HO2 <=> CH3OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2115,7 +2129,7 @@ ) entry( - index = 133, + index = 140, label = "CH2OH <=> CH2O + H", degeneracy = 1, elementary_high_p = True, @@ -2131,13 +2145,13 @@ T3 = (900, 'K'), T1 = (1, 'K'), T2 = (3315, 'K'), - efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3, '[O][O]': 1}, ), shortDesc = u"""The chemkin file reaction is CH2OH <=> CH2O + H""", ) entry( - index = 134, + index = 141, label = "CH2OH + H <=> CH2O + H2", degeneracy = 1, kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=1.86, Ea=(147, 'cal/mol'), T0=(1, 'K')), @@ -2145,7 +2159,7 @@ ) entry( - index = 135, + index = 142, label = "CH2OH + O <=> CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-693, 'cal/mol'), T0=(1, 'K')), @@ -2153,7 +2167,7 @@ ) entry( - index = 136, + index = 143, label = "CH2OH + OH <=> CH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2161,7 +2175,7 @@ ) entry( - index = 137, + index = 144, label = "CH2OH + HO2 <=> CH2O + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2169,7 +2183,7 @@ ) entry( - index = 138, + index = 145, label = "CH2OH + O2 <=> CH2O + HO2", degeneracy = 1, duplicate = True, @@ -2183,7 +2197,7 @@ ) entry( - index = 139, + index = 146, label = "CH2OH + CH3 <=> C2H4 + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -2231,7 +2245,7 @@ ) entry( - index = 140, + index = 147, label = "CH2OH + HCO <=> CH3OH + CO", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2239,7 +2253,7 @@ ) entry( - index = 141, + index = 148, label = "CH2OH + HCO <=> CH2O + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2247,7 +2261,7 @@ ) entry( - index = 142, + index = 149, label = "CH3OH + HCO <=> CH2OH + CH2O", degeneracy = 1, duplicate = True, @@ -2271,7 +2285,7 @@ ) entry( - index = 143, + index = 150, label = "CH3OH + H + CO <=> CH2OH + CH2O", degeneracy = 1, kinetics = Arrhenius( @@ -2284,7 +2298,7 @@ ) entry( - index = 144, + index = 151, label = "CH2OH + CH2OH <=> CH3OH + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2292,7 +2306,7 @@ ) entry( - index = 145, + index = 152, label = "CH2OH + CH3O <=> CH3OH + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2300,7 +2314,7 @@ ) entry( - index = 146, + index = 153, label = "CH3O <=> CH2O + H", degeneracy = 1, elementary_high_p = True, @@ -2316,13 +2330,13 @@ T3 = (28, 'K'), T1 = (1000, 'K'), T2 = (2339, 'K'), - efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3, '[O][O]': 1}, ), shortDesc = u"""The chemkin file reaction is CH3O <=> CH2O + H""", ) entry( - index = 147, + index = 154, label = "CH3O + H <=> CH2O + H2", degeneracy = 1, kinetics = Arrhenius(A=(7.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-519, 'cal/mol'), T0=(1, 'K')), @@ -2330,7 +2344,7 @@ ) entry( - index = 148, + index = 155, label = "CH3O + O <=> CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2338,7 +2352,7 @@ ) entry( - index = 149, + index = 156, label = "CH3O + OH <=> CH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2346,7 +2360,7 @@ ) entry( - index = 150, + index = 157, label = "CH3O + HO2 <=> CH2O + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2354,7 +2368,7 @@ ) entry( - index = 151, + index = 158, label = "CH3O + O2 <=> CH2O + HO2", degeneracy = 1, kinetics = Arrhenius(A=(0.48, 'cm^3/(mol*s)'), n=3.567, Ea=(-1055, 'cal/mol'), T0=(1, 'K')), @@ -2362,7 +2376,7 @@ ) entry( - index = 152, + index = 159, label = "CH3O + CO <=> CH3 + CO2", degeneracy = 1, kinetics = Arrhenius( @@ -2375,7 +2389,7 @@ ) entry( - index = 153, + index = 160, label = "CH3O + CH3 <=> CH2O + CH4", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2383,7 +2397,7 @@ ) entry( - index = 154, + index = 161, label = "CH3OH + CH3 <=> CH3O + CH4", degeneracy = 1, kinetics = Arrhenius( @@ -2396,7 +2410,7 @@ ) entry( - index = 155, + index = 162, label = "CH3OH + CH3 <=> CH2OH + CH4", degeneracy = 1, kinetics = Arrhenius( @@ -2409,7 +2423,7 @@ ) entry( - index = 156, + index = 163, label = "CH3OH + CH2(S) <=> CH2OH + CH3", degeneracy = 1, kinetics = Arrhenius( @@ -2422,7 +2436,7 @@ ) entry( - index = 157, + index = 164, label = "CH3OH + CH2(S) <=> CH3O + CH3", degeneracy = 1, kinetics = Arrhenius( @@ -2435,7 +2449,7 @@ ) entry( - index = 158, + index = 165, label = "CH3OH + HCO <=> CH3O + CH2O", degeneracy = 1, duplicate = True, @@ -2459,7 +2473,7 @@ ) entry( - index = 159, + index = 166, label = "CH3OH + H + CO <=> CH3O + CH2O", degeneracy = 1, kinetics = Arrhenius( @@ -2472,7 +2486,7 @@ ) entry( - index = 160, + index = 167, label = "CH3O + CH3O <=> CH3OH + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2480,7 +2494,7 @@ ) entry( - index = 161, + index = 168, label = "CH3OOH <=> CH3O + OH", degeneracy = 1, elementary_high_p = True, @@ -2502,7 +2516,7 @@ ) entry( - index = 162, + index = 169, label = "CH3OOH + H <=> CH2OOH + H2", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -2510,7 +2524,7 @@ ) entry( - index = 163, + index = 170, label = "CH3OOH + H <=> CH3OO + H2", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -2518,7 +2532,7 @@ ) entry( - index = 164, + index = 171, label = "CH3OOH + H <=> CH3O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -2526,7 +2540,7 @@ ) entry( - index = 165, + index = 172, label = "CH3OOH + O <=> CH2OOH + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -2534,7 +2548,7 @@ ) entry( - index = 166, + index = 173, label = "CH3OOH + O <=> CH3OO + OH", degeneracy = 1, kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -2542,7 +2556,7 @@ ) entry( - index = 167, + index = 174, label = "CH3OOH + OH <=> CH3OO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), @@ -2550,7 +2564,7 @@ ) entry( - index = 168, + index = 175, label = "CH3OOH + OH <=> CH2OOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), @@ -2558,7 +2572,7 @@ ) entry( - index = 169, + index = 176, label = "CH3OOH + HO2 <=> CH3OO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), @@ -2566,7 +2580,7 @@ ) entry( - index = 170, + index = 177, label = "CH3OO + H <=> CH3O + OH", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2574,7 +2588,7 @@ ) entry( - index = 171, + index = 178, label = "CH3OO + O <=> CH3O + O2", degeneracy = 1, kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), @@ -2582,7 +2596,7 @@ ) entry( - index = 172, + index = 179, label = "CH3OO + OH <=> CH3OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2590,7 +2604,7 @@ ) entry( - index = 173, + index = 180, label = "CH3OO + HO2 <=> CH3OOH + O2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), @@ -2598,7 +2612,7 @@ ) entry( - index = 174, + index = 181, label = "CH3OO + CH3 <=> CH3O + CH3O", degeneracy = 1, kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), @@ -2606,7 +2620,7 @@ ) entry( - index = 175, + index = 182, label = "CH3OO + CH4 <=> CH3OOH + CH3", degeneracy = 1, kinetics = Arrhenius( @@ -2619,7 +2633,7 @@ ) entry( - index = 176, + index = 183, label = "CH3OO + CH2OH <=> CH2O + CH3OOH", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2627,7 +2641,7 @@ ) entry( - index = 177, + index = 184, label = "CH3OO + HCO <=> CH3O + H + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2635,7 +2649,7 @@ ) entry( - index = 178, + index = 185, label = "CH3OO + CO <=> CH3O + CO2", degeneracy = 1, kinetics = Arrhenius( @@ -2648,7 +2662,7 @@ ) entry( - index = 179, + index = 186, label = "CH3OO + CH2O <=> CH3OOH + HCO", degeneracy = 1, kinetics = Arrhenius( @@ -2661,7 +2675,7 @@ ) entry( - index = 180, + index = 187, label = "CH3OO + CH2O <=> CH3OOH + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -2674,7 +2688,7 @@ ) entry( - index = 181, + index = 188, label = "CH3OO + CH3O <=> CH2O + CH3OOH", degeneracy = 1, kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2682,7 +2696,7 @@ ) entry( - index = 182, + index = 189, label = "CH3OO + CH3OH <=> CH3OOH + CH2OH", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), @@ -2690,7 +2704,7 @@ ) entry( - index = 183, + index = 190, label = "CH3OO + CH3OO <=> CH3O + CH3O + O2", degeneracy = 1, duplicate = True, @@ -2709,7 +2723,7 @@ ) entry( - index = 184, + index = 191, label = "CH3OO + CH3OO <=> CH3OH + CH2O + O2", degeneracy = 1, kinetics = Arrhenius( @@ -2722,7 +2736,7 @@ ) entry( - index = 185, + index = 192, label = "CH2OOH <=> CH2O + OH", degeneracy = 1, elementary_high_p = True, @@ -2739,7 +2753,7 @@ ) entry( - index = 186, + index = 193, label = "HCOH <=> CO + H2", degeneracy = 1, elementary_high_p = True, @@ -2748,7 +2762,7 @@ ) entry( - index = 187, + index = 194, label = "HCOH <=> CH2O", degeneracy = 1, elementary_high_p = True, @@ -2757,7 +2771,7 @@ ) entry( - index = 188, + index = 195, label = "HCOH + H <=> CH2O + H", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2765,7 +2779,7 @@ ) entry( - index = 189, + index = 196, label = "HCOH + H <=> HCO + H2", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2773,7 +2787,7 @@ ) entry( - index = 190, + index = 197, label = "HCOH + H <=> H + CO + H2", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2781,7 +2795,7 @@ ) entry( - index = 191, + index = 198, label = "HCOH + O <=> CO2 + H + H", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2789,7 +2803,7 @@ ) entry( - index = 192, + index = 199, label = "HCOH + OH <=> HCO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2797,7 +2811,7 @@ ) entry( - index = 193, + index = 200, label = "HCOH + OH <=> H + CO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2805,7 +2819,7 @@ ) entry( - index = 194, + index = 201, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, elementary_high_p = True, @@ -2832,7 +2846,7 @@ ) entry( - index = 195, + index = 202, label = "C2H6 + H <=> C2H5 + H2", degeneracy = 1, duplicate = True, @@ -2851,7 +2865,7 @@ ) entry( - index = 196, + index = 203, label = "C2H6 + O <=> C2H5 + OH", degeneracy = 1, kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), @@ -2859,7 +2873,7 @@ ) entry( - index = 197, + index = 204, label = "C2H6 + OH <=> C2H5 + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -2872,7 +2886,7 @@ ) entry( - index = 198, + index = 205, label = "C2H6 + HO2 <=> C2H5 + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), @@ -2880,7 +2894,7 @@ ) entry( - index = 199, + index = 206, label = "C2H6 + O2 <=> C2H5 + HO2", degeneracy = 1, kinetics = Arrhenius( @@ -2893,7 +2907,7 @@ ) entry( - index = 200, + index = 207, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1, kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), @@ -2901,7 +2915,7 @@ ) entry( - index = 201, + index = 208, label = "C2H6 + CH2(S) <=> C2H5 + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2909,7 +2923,7 @@ ) entry( - index = 202, + index = 209, label = "C2H6 + CH3OO <=> CH3OOH + C2H5", degeneracy = 1, kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), @@ -2917,7 +2931,7 @@ ) entry( - index = 203, + index = 210, label = "C2H4 + H <=> C2H5", degeneracy = 1, elementary_high_p = True, @@ -2944,7 +2958,7 @@ ) entry( - index = 204, + index = 211, label = "C2H5 + H <=> C2H6", degeneracy = 1, elementary_high_p = True, @@ -2971,7 +2985,7 @@ ) entry( - index = 205, + index = 212, label = "C2H5 + O <=> CH3 + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2979,7 +2993,7 @@ ) entry( - index = 206, + index = 213, label = "C2H5 + O <=> CH3CHO + H", degeneracy = 1, kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2987,7 +3001,7 @@ ) entry( - index = 207, + index = 214, label = "C2H5 + O <=> C2H4 + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2995,7 +3009,7 @@ ) entry( - index = 208, + index = 215, label = "C2H5 + OH <=> C2H4 + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -3043,7 +3057,7 @@ ) entry( - index = 209, + index = 216, label = "C2H5 + OH <=> CH3 + CH2OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -3091,7 +3105,7 @@ ) entry( - index = 210, + index = 217, label = "C2H5 + HO2 <=> CH3CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3099,7 +3113,7 @@ ) entry( - index = 211, + index = 218, label = "C2H5 + O2 <=> CH3CH2OO", degeneracy = 1, elementary_high_p = True, @@ -3116,7 +3130,7 @@ ) entry( - index = 212, + index = 219, label = "C2H6 + HCO <=> C2H5 + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(2.3, 'cm^3/(mol*s)'), n=3.74, Ea=(16933, 'cal/mol'), T0=(1, 'K')), @@ -3124,7 +3138,7 @@ ) entry( - index = 213, + index = 220, label = "C2H5 + HCO <=> CH2CHO + CH3", degeneracy = 1, kinetics = PDepArrhenius( @@ -3172,7 +3186,7 @@ ) entry( - index = 214, + index = 221, label = "C2H5 + CH3 <=> C2H4 + CH4", degeneracy = 1, kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3180,7 +3194,7 @@ ) entry( - index = 215, + index = 222, label = "C2H5 + HCO <=> C2H6 + CO", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3188,7 +3202,7 @@ ) entry( - index = 216, + index = 223, label = "C2H5 + CH3OO <=> CH3O + CH3CH2O", degeneracy = 1, kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1410, 'cal/mol'), T0=(1, 'K')), @@ -3196,7 +3210,7 @@ ) entry( - index = 217, + index = 224, label = "C2H5 + C2H5 <=> C2H6 + C2H4", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3204,7 +3218,7 @@ ) entry( - index = 218, + index = 225, label = "C2H3 + H <=> C2H4", degeneracy = 1, elementary_high_p = True, @@ -3221,7 +3235,7 @@ ) entry( - index = 219, + index = 226, label = "C2H4 <=> H2CC + H2", degeneracy = 1, elementary_high_p = True, @@ -3243,7 +3257,7 @@ ) entry( - index = 220, + index = 227, label = "C2H4 + H <=> C2H3 + H2", degeneracy = 1, kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), @@ -3251,7 +3265,7 @@ ) entry( - index = 221, + index = 228, label = "C2H4 + O <=> CH3 + HCO", degeneracy = 1, duplicate = True, @@ -3277,7 +3291,7 @@ ) entry( - index = 222, + index = 229, label = "C2H4 + O <=> CH3 + H + CO", degeneracy = 1, duplicate = True, @@ -3301,7 +3315,7 @@ ) entry( - index = 223, + index = 230, label = "C2H4 + O <=> CH2CHO + H", degeneracy = 1, duplicate = True, @@ -3315,7 +3329,7 @@ ) entry( - index = 224, + index = 231, label = "C2H4 + OH <=> C2H3 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), @@ -3323,7 +3337,7 @@ ) entry( - index = 225, + index = 232, label = "C2H4 + OH <=> CH3 + CH2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -3351,7 +3365,7 @@ ) entry( - index = 226, + index = 233, label = "C2H4 + OH <=> CH3CHO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -3389,7 +3403,7 @@ ) entry( - index = 227, + index = 234, label = "C2H4 + OH <=> CH2CHOH + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -3417,7 +3431,7 @@ ) entry( - index = 228, + index = 235, label = "C2H4 + OH <=> CH2CH2OH", degeneracy = 1, duplicate = True, @@ -3506,7 +3520,7 @@ ) entry( - index = 229, + index = 236, label = "C2H4 + HO2 <=> C2H5 + O2", degeneracy = 1, kinetics = PDepArrhenius( @@ -3515,25 +3529,25 @@ Arrhenius( A = (2.8e+12, 'cm^3/(mol*s)'), n = -0.447, - Ea = (12658.5, 'cal/mol'), + Ea = (12658.52, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (3.407e+08, 'cm^3/(mol*s)'), n = 0.818, - Ea = (12089.9, 'cal/mol'), + Ea = (12089.86, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (9.504e+14, 'cm^3/(mol*s)'), n = -1.012, - Ea = (16582, 'cal/mol'), + Ea = (16581.97, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (2.553e+22, 'cm^3/(mol*s)'), n = -3.074, - Ea = (22635.2, 'cal/mol'), + Ea = (22635.18, 'cal/mol'), T0 = (1, 'K'), ), ], @@ -3542,34 +3556,34 @@ ) entry( - index = 230, + index = 237, label = "C2H4 + HO2 <=> cC2H4O + OH", degeneracy = 1, kinetics = PDepArrhenius( - pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + pressures = ([0.01316, 0.98692, 9.86923, 98.69233], 'atm'), arrhenius = [ Arrhenius( A = (33420, 'cm^3/(mol*s)'), n = 2.311, - Ea = (13735.5, 'cal/mol'), + Ea = (13735.46, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (1.796e+06, 'cm^3/(mol*s)'), n = 1.809, - Ea = (14760.6, 'cal/mol'), + Ea = (14760.59, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (1.181e+09, 'cm^3/(mol*s)'), n = 1.006, - Ea = (16673.5, 'cal/mol'), + Ea = (16673.46, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (1.892e+15, 'cm^3/(mol*s)'), n = -0.736, - Ea = (21411.3, 'cal/mol'), + Ea = (21411.27, 'cal/mol'), T0 = (1, 'K'), ), ], @@ -3578,28 +3592,28 @@ ) entry( - index = 231, + index = 238, label = "C2H4 + HO2 <=> CH3CH2OO", degeneracy = 1, kinetics = PDepArrhenius( - pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + pressures = ([0.01316, 0.98692, 9.86923, 98.69233, 1000], 'atm'), arrhenius = [ Arrhenius( A = (2.603e+47, 'cm^3/(mol*s)'), n = -12.45, - Ea = (18714.7, 'cal/mol'), + Ea = (18714.68, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (6.596e+47, 'cm^3/(mol*s)'), n = -12.159, - Ea = (20887.1, 'cal/mol'), + Ea = (20887.07, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (1.602e+45, 'cm^3/(mol*s)'), n = -11.101, - Ea = (21253.5, 'cal/mol'), + Ea = (21253.55, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( @@ -3620,17 +3634,17 @@ ) entry( - index = 232, + index = 239, label = "C2H4 + HO2 <=> CH2CH2OOH", degeneracy = 1, elementary_high_p = True, kinetics = PDepArrhenius( - pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + pressures = ([0.01316, 0.98692, 9.86923, 98.69233, 1000], 'atm'), arrhenius = [ Arrhenius( A = (1.323e+07, 'cm^3/(mol*s)'), n = -0.142, - Ea = (11075.9, 'cal/mol'), + Ea = (11075.88, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( @@ -3642,19 +3656,19 @@ Arrhenius( A = (3.377e+16, 'cm^3/(mol*s)'), n = -2.209, - Ea = (13289.2, 'cal/mol'), + Ea = (13289.24, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (6.496e+26, 'cm^3/(mol*s)'), n = -4.893, - Ea = (19947.9, 'cal/mol'), + Ea = (19947.94, 'cal/mol'), T0 = (1, 'K'), ), Arrhenius( A = (28180, 'cm^3/(mol*s)'), n = 2.487, - Ea = (14734, 'cal/mol'), + Ea = (14733.97, 'cal/mol'), T0 = (1, 'K'), ), ], @@ -3663,7 +3677,7 @@ ) entry( - index = 233, + index = 240, label = "C2H4 + O2 <=> C2H3 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), @@ -3671,7 +3685,7 @@ ) entry( - index = 234, + index = 241, label = "C2H4 + CH3 <=> C2H3 + CH4", degeneracy = 1, duplicate = True, @@ -3690,7 +3704,7 @@ ) entry( - index = 235, + index = 242, label = "C2H4 + CH2(S) <=> C2H3 + CH3", degeneracy = 1, duplicate = True, @@ -3767,7 +3781,7 @@ ) entry( - index = 236, + index = 243, label = "C2H2 + H <=> C2H3", degeneracy = 1, elementary_high_p = True, @@ -3793,7 +3807,7 @@ ) entry( - index = 237, + index = 244, label = "C2H3 + H <=> C2H2 + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3801,7 +3815,7 @@ ) entry( - index = 238, + index = 245, label = "C2H3 + O <=> CH2CO + H", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3809,7 +3823,7 @@ ) entry( - index = 239, + index = 246, label = "C2H3 + OH <=> C2H2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3817,7 +3831,7 @@ ) entry( - index = 240, + index = 247, label = "C2H3 + HO2 <=> CH2CHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3825,7 +3839,7 @@ ) entry( - index = 241, + index = 248, label = "C2H3 + O2 <=> CH2CHOO", degeneracy = 1, elementary_high_p = True, @@ -3956,7 +3970,7 @@ ) entry( - index = 242, + index = 249, label = "C2H3 + O2 <=> CHCHO + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -4066,7 +4080,7 @@ ) entry( - index = 243, + index = 250, label = "C2H3 + O2 <=> CH2CO + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -4141,7 +4155,7 @@ ) entry( - index = 244, + index = 251, label = "C2H3 + O2 <=> CH2CHO + O", degeneracy = 1, kinetics = PDepArrhenius( @@ -4251,7 +4265,7 @@ ) entry( - index = 245, + index = 252, label = "C2H3 + O2 <=> C2H2 + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -4346,7 +4360,7 @@ ) entry( - index = 246, + index = 253, label = "C2H3 + O2 <=> OCHCHO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -4466,7 +4480,7 @@ ) entry( - index = 247, + index = 254, label = "C2H3 + O2 <=> CH2O + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -4581,7 +4595,7 @@ ) entry( - index = 248, + index = 255, label = "C2H3 + O2 <=> CH2O + H + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -4716,7 +4730,7 @@ ) entry( - index = 249, + index = 256, label = "C2H3 + O2 <=> CH3O + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -4836,7 +4850,7 @@ ) entry( - index = 250, + index = 257, label = "C2H3 + O2 <=> CO2 + CH3", degeneracy = 1, kinetics = PDepArrhenius( @@ -4966,7 +4980,7 @@ ) entry( - index = 251, + index = 258, label = "C2H3 + CH2O <=> C2H4 + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -5085,7 +5099,7 @@ ) entry( - index = 252, + index = 259, label = "C2H3 + CH2O <=> C2H4 + H + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -5139,7 +5153,7 @@ ) entry( - index = 253, + index = 260, label = "C2H3 + HCO <=> C2H4 + CO", degeneracy = 1, kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -5147,7 +5161,7 @@ ) entry( - index = 254, + index = 261, label = "C2H3 + CH3 <=> C2H2 + CH4", degeneracy = 1, kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), @@ -5155,7 +5169,7 @@ ) entry( - index = 255, + index = 262, label = "C2H3 + CH <=> CH2 + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -5163,7 +5177,7 @@ ) entry( - index = 256, + index = 263, label = "C2H3 + C2H3 <=> C2H4 + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -5171,7 +5185,7 @@ ) entry( - index = 257, + index = 264, label = "C2H3 + C2H <=> C2H2 + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -5179,7 +5193,7 @@ ) entry( - index = 258, + index = 265, label = "C2H3 + CH3OH <=> C2H4 + CH3O", degeneracy = 1, kinetics = Arrhenius( @@ -5192,7 +5206,7 @@ ) entry( - index = 259, + index = 266, label = "C2H3 + CH3OH <=> C2H4 + CH2OH", degeneracy = 1, kinetics = Arrhenius( @@ -5205,7 +5219,7 @@ ) entry( - index = 260, + index = 267, label = "C2H2 <=> C2H + H", degeneracy = 1, kinetics = ThirdBody( @@ -5221,7 +5235,7 @@ ) entry( - index = 261, + index = 268, label = "C2H2 <=> H2CC", degeneracy = 1, elementary_high_p = True, @@ -5242,7 +5256,7 @@ ) entry( - index = 262, + index = 269, label = "C2H + H2 <=> C2H2 + H", degeneracy = 1, kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), @@ -5250,7 +5264,7 @@ ) entry( - index = 263, + index = 270, label = "C2H2 + O <=> HCCO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), @@ -5258,7 +5272,7 @@ ) entry( - index = 264, + index = 271, label = "C2H2 + O <=> CH2 + CO", degeneracy = 1, kinetics = Arrhenius(A=(6.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), @@ -5266,7 +5280,7 @@ ) entry( - index = 265, + index = 272, label = "C2H2 + OH <=> CH3 + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -5299,7 +5313,7 @@ ) entry( - index = 266, + index = 273, label = "C2H2 + OH <=> HCCOH + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -5342,7 +5356,7 @@ ) entry( - index = 267, + index = 274, label = "C2H2 + OH <=> CHCHOH", degeneracy = 1, elementary_high_p = True, @@ -5451,7 +5465,7 @@ ) entry( - index = 268, + index = 275, label = "C2H2 + OH <=> CH2CO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -5479,7 +5493,7 @@ ) entry( - index = 269, + index = 276, label = "C2H2 + OH <=> C2H + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -5492,7 +5506,7 @@ ) entry( - index = 270, + index = 277, label = "C2H2 + HO2 <=> CH2CHOO", degeneracy = 1, kinetics = PDepArrhenius( @@ -5632,7 +5646,7 @@ ) entry( - index = 271, + index = 278, label = "C2H2 + HO2 <=> CHCHO + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -5772,7 +5786,7 @@ ) entry( - index = 272, + index = 279, label = "C2H2 + HO2 <=> CH2CO + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -5902,7 +5916,7 @@ ) entry( - index = 273, + index = 280, label = "C2H2 + HO2 <=> CH2CHO + O", degeneracy = 1, kinetics = PDepArrhenius( @@ -6022,7 +6036,7 @@ ) entry( - index = 274, + index = 281, label = "C2H2 + HO2 <=> OCHCHO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -6152,7 +6166,7 @@ ) entry( - index = 275, + index = 282, label = "C2H2 + HO2 <=> CH2O + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -6267,7 +6281,7 @@ ) entry( - index = 276, + index = 283, label = "C2H2 + HO2 <=> CH2O + H + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -6382,7 +6396,7 @@ ) entry( - index = 277, + index = 284, label = "C2H2 + HO2 <=> CO + CH3O", degeneracy = 1, kinetics = PDepArrhenius( @@ -6502,7 +6516,7 @@ ) entry( - index = 278, + index = 285, label = "C2H2 + HO2 <=> CO2 + CH3", degeneracy = 1, kinetics = PDepArrhenius( @@ -6617,7 +6631,7 @@ ) entry( - index = 279, + index = 286, label = "C2H2 + O2 <=> HCO + HCO", degeneracy = 1, kinetics = Arrhenius( @@ -6630,7 +6644,7 @@ ) entry( - index = 280, + index = 287, label = "C2H2 + O2 <=> HCO + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -6644,7 +6658,7 @@ # RMG does not accept a reaction with more than 3 products\reactants #entry( -# index = 281, +# index = 288, # label = "C2H2 + O2 <=> H + CO + H + CO", # degeneracy = 1, # duplicate = True, @@ -6668,7 +6682,7 @@ #) entry( - index = 282, + index = 289, label = "C2H2 + CH2(S) <=> C2H2 + CH2", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6676,7 +6690,7 @@ ) entry( - index = 283, + index = 290, label = "H2CC + H <=> C2H2 + H", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6684,7 +6698,7 @@ ) entry( - index = 284, + index = 291, label = "H2CC + OH <=> CH2CO + H", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6692,7 +6706,7 @@ ) entry( - index = 285, + index = 292, label = "H2CC + O2 <=> CH2 + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6700,7 +6714,7 @@ ) entry( - index = 286, + index = 293, label = "C2 + H2 <=> C2H + H", degeneracy = 1, kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), @@ -6708,7 +6722,7 @@ ) entry( - index = 287, + index = 294, label = "C2H + O <=> CH + CO", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6716,7 +6730,7 @@ ) entry( - index = 288, + index = 295, label = "C2H + OH <=> HCCO + H", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6724,7 +6738,7 @@ ) entry( - index = 289, + index = 296, label = "C2H + OH <=> C2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(8000, 'cal/mol'), T0=(1, 'K')), @@ -6732,7 +6746,7 @@ ) entry( - index = 290, + index = 297, label = "C2H + O2 <=> CO + CO + H", degeneracy = 1, kinetics = Arrhenius(A=(4.7e+13, 'cm^3/(mol*s)'), n=-0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6740,7 +6754,7 @@ ) entry( - index = 291, + index = 298, label = "C2H + CH4 <=> CH3 + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(976, 'cal/mol'), T0=(1, 'K')), @@ -6748,7 +6762,7 @@ ) entry( - index = 292, + index = 299, label = "C2 <=> C + C", degeneracy = 1, kinetics = ThirdBody( @@ -6759,7 +6773,7 @@ ) entry( - index = 293, + index = 300, label = "C2 + O <=> C + CO", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6767,7 +6781,7 @@ ) entry( - index = 294, + index = 301, label = "C2 + OH <=> C2O + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -6775,7 +6789,7 @@ ) entry( - index = 295, + index = 302, label = "C2 + O2 <=> CO + CO", degeneracy = 1, kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(980, 'cal/mol'), T0=(1, 'K')), @@ -6783,7 +6797,7 @@ ) entry( - index = 296, + index = 303, label = "CH3CH2OH <=> CH2OH + CH3", degeneracy = 1, elementary_high_p = True, @@ -6802,7 +6816,7 @@ ) entry( - index = 297, + index = 304, label = "CH3CH2OH <=> C2H5 + OH", degeneracy = 1, elementary_high_p = True, @@ -6821,7 +6835,7 @@ ) entry( - index = 298, + index = 305, label = "CH3CH2OH <=> C2H4 + H2O", degeneracy = 1, elementary_high_p = True, @@ -6840,7 +6854,7 @@ ) entry( - index = 299, + index = 306, label = "CH3CHOH + H <=> CH3CH2OH", degeneracy = 1, elementary_high_p = True, @@ -6883,7 +6897,7 @@ ) entry( - index = 300, + index = 307, label = "CH3CH2O + H <=> CH3CH2OH", degeneracy = 1, elementary_high_p = True, @@ -6901,7 +6915,7 @@ ) entry( - index = 301, + index = 308, label = "CH3CH2OH + H <=> CH3CHOH + H2", degeneracy = 1, kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), @@ -6909,7 +6923,7 @@ ) entry( - index = 302, + index = 309, label = "CH3CH2OH + H <=> CH2CH2OH + H2", degeneracy = 1, kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), @@ -6917,7 +6931,7 @@ ) entry( - index = 303, + index = 310, label = "CH3CH2OH + H <=> CH3CH2O + H2", degeneracy = 1, kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), @@ -6925,7 +6939,7 @@ ) entry( - index = 304, + index = 311, label = "CH3CH2OH + O <=> CH2CH2OH + OH", degeneracy = 1, kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), @@ -6933,7 +6947,7 @@ ) entry( - index = 305, + index = 312, label = "CH3CH2OH + O <=> CH3CHOH + OH", degeneracy = 1, kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), @@ -6941,7 +6955,7 @@ ) entry( - index = 306, + index = 313, label = "CH3CH2OH + O <=> CH3CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), @@ -6949,7 +6963,7 @@ ) entry( - index = 307, + index = 314, label = "CH3CH2OH + OH <=> CH3CHOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), @@ -6957,7 +6971,7 @@ ) entry( - index = 308, + index = 315, label = "CH3CH2OH + OH <=> CH2CH2OH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), @@ -6965,7 +6979,7 @@ ) entry( - index = 309, + index = 316, label = "CH3CH2OH + OH <=> CH3CH2O + H2O", degeneracy = 1, duplicate = True, @@ -6984,7 +6998,7 @@ ) entry( - index = 310, + index = 317, label = "CH3CH2OH + HO2 <=> CH3CHOH + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), @@ -6992,7 +7006,7 @@ ) entry( - index = 311, + index = 318, label = "CH3CH2OH + HO2 <=> CH2CH2OH + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), @@ -7000,7 +7014,7 @@ ) entry( - index = 312, + index = 319, label = "CH3CH2OH + HO2 <=> CH3CH2O + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), @@ -7008,7 +7022,7 @@ ) entry( - index = 313, + index = 320, label = "CH3CH2OH + CH3 <=> CH3CHOH + CH4", degeneracy = 1, kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), @@ -7016,7 +7030,7 @@ ) entry( - index = 314, + index = 321, label = "CH3CH2OH + CH3 <=> CH2CH2OH + CH4", degeneracy = 1, kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), @@ -7024,7 +7038,7 @@ ) entry( - index = 315, + index = 322, label = "CH3CH2OH + CH3 <=> CH3CH2O + CH4", degeneracy = 1, kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), @@ -7032,7 +7046,7 @@ ) entry( - index = 316, + index = 323, label = "CH3CHOH <=> CH3CHO + H", degeneracy = 1, elementary_high_p = True, @@ -7049,7 +7063,7 @@ ) entry( - index = 317, + index = 324, label = "CH3CHOH <=> CH2CHOH + H", degeneracy = 1, elementary_high_p = True, @@ -7066,7 +7080,7 @@ ) entry( - index = 318, + index = 325, label = "CH3CHOH <=> CH3 + CH2O", degeneracy = 1, elementary_high_p = True, @@ -7083,7 +7097,7 @@ ) entry( - index = 319, + index = 326, label = "CH3CHOH + H <=> CH2CHOH + H2", degeneracy = 1, kinetics = Arrhenius( @@ -7096,7 +7110,7 @@ ) entry( - index = 320, + index = 327, label = "CH3CHOH + H <=> C2H4 + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -7144,7 +7158,7 @@ ) entry( - index = 321, + index = 328, label = "CH3CHOH + H <=> CH3 + CH2OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7192,7 +7206,7 @@ ) entry( - index = 322, + index = 329, label = "CH3CHOH + H <=> C2H5 + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7235,7 +7249,7 @@ ) entry( - index = 323, + index = 330, label = "CH3CHOH + O <=> CH3CHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7243,7 +7257,7 @@ ) entry( - index = 324, + index = 331, label = "CH3CHOH + OH <=> CH3CHO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7251,7 +7265,7 @@ ) entry( - index = 325, + index = 332, label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7259,7 +7273,7 @@ ) entry( - index = 326, + index = 333, label = "CH3CHOH + O2 <=> CH3CHO + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -7307,7 +7321,7 @@ ) entry( - index = 327, + index = 334, label = "CH3CHOH + O2 <=> CH2CHOH + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -7330,7 +7344,7 @@ ) entry( - index = 328, + index = 335, label = "CH2CH2OH <=> CH2CHOH + H", degeneracy = 1, elementary_high_p = True, @@ -7346,7 +7360,7 @@ ) entry( - index = 329, + index = 336, label = "CH2CH2OH + H <=> C2H4 + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -7394,7 +7408,7 @@ ) entry( - index = 330, + index = 337, label = "CH2CH2OH + H <=> CH3 + CH2OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7442,7 +7456,7 @@ ) entry( - index = 331, + index = 338, label = "CH2CH2OH + H <=> C2H5 + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7490,7 +7504,7 @@ ) entry( - index = 332, + index = 339, label = "CH2CH2OH + H <=> CH3CH2OH", degeneracy = 1, elementary_high_p = True, @@ -7517,7 +7531,7 @@ ) entry( - index = 333, + index = 340, label = "CH2CH2OH + O <=> CH2O + CH2OH", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7525,7 +7539,7 @@ ) entry( - index = 334, + index = 341, label = "CH2CH2OH + OH <=> CH2CHOH + H2O", degeneracy = 1, kinetics = PDepArrhenius( @@ -7573,7 +7587,7 @@ ) entry( - index = 335, + index = 342, label = "CH2CH2OH + HO2 <=> CH3CH2OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7581,7 +7595,7 @@ ) entry( - index = 336, + index = 343, label = "CH2CH2OH + HO2 => CH2OH + CH2O + OH", degeneracy = 1, reversible = False, @@ -7590,7 +7604,7 @@ ) entry( - index = 337, + index = 344, label = "CH2CH2OH + O2 <=> CH2CHOH + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -7662,7 +7676,7 @@ ) entry( - index = 338, + index = 345, label = "CH2CH2OH + O2 <=> HOCH2CH2OO", degeneracy = 1, elementary_high_p = True, @@ -7705,7 +7719,7 @@ ) entry( - index = 339, + index = 346, label = "CH2CH2OH + O2 <=> CH2O + CH2O + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7742,7 +7756,7 @@ ) entry( - index = 340, + index = 347, label = "CH3CH2O <=> CH3 + CH2O", degeneracy = 1, elementary_high_p = True, @@ -7764,7 +7778,7 @@ ) entry( - index = 341, + index = 348, label = "CH3CHO + H <=> CH3CH2O", degeneracy = 1, elementary_high_p = True, @@ -7778,7 +7792,7 @@ ) entry( - index = 342, + index = 349, label = "CH3CH2O + H <=> CH2OH + CH3", degeneracy = 1, kinetics = Lindemann( @@ -7795,7 +7809,7 @@ ) entry( - index = 343, + index = 350, label = "CH3CH2O + H <=> CH3CHO + H2", degeneracy = 1, kinetics = Arrhenius(A=(7.5e+09, 'cm^3/(mol*s)'), n=1.15, Ea=(673, 'cal/mol'), T0=(1, 'K')), @@ -7803,7 +7817,7 @@ ) entry( - index = 344, + index = 351, label = "CH3CH2O + OH <=> CH3CHO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -7811,7 +7825,7 @@ ) entry( - index = 345, + index = 352, label = "CH3CH2O + O2 <=> CH3CHO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(645, 'cal/mol'), T0=(1, 'K')), @@ -7819,7 +7833,7 @@ ) entry( - index = 346, + index = 353, label = "CH3CH2O + CO <=> C2H5 + CO2", degeneracy = 1, kinetics = Arrhenius( @@ -7832,7 +7846,7 @@ ) entry( - index = 347, + index = 354, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1, elementary_high_p = True, @@ -7854,7 +7868,7 @@ ) entry( - index = 348, + index = 355, label = "CH3CHO <=> CH2CO + H2", degeneracy = 1, kinetics = PDepArrhenius( @@ -7870,7 +7884,7 @@ ) entry( - index = 349, + index = 356, label = "CH3CHO <=> CH4 + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -7886,7 +7900,7 @@ ) entry( - index = 350, + index = 357, label = "CH3CHO <=> CH2CHOH", degeneracy = 1, kinetics = PDepArrhenius( @@ -7902,7 +7916,7 @@ ) entry( - index = 351, + index = 358, label = "CH3CHO + H <=> CH3CO + H2", degeneracy = 1, kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), @@ -7910,7 +7924,7 @@ ) entry( - index = 352, + index = 359, label = "CH3CHO + H <=> CH2CHO + H2", degeneracy = 1, kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), @@ -7918,7 +7932,7 @@ ) entry( - index = 353, + index = 360, label = "CH3CHO + O <=> CH3CO + OH", degeneracy = 1, kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), @@ -7926,7 +7940,7 @@ ) entry( - index = 354, + index = 361, label = "CH3CHO + O <=> CH2CHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(90000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), @@ -7934,7 +7948,7 @@ ) entry( - index = 355, + index = 362, label = "CH3CHO + OH <=> CH3CO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), @@ -7942,7 +7956,7 @@ ) entry( - index = 356, + index = 363, label = "CH3CHO + OH <=> CH2CHO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), @@ -7950,7 +7964,7 @@ ) entry( - index = 357, + index = 364, label = "CH3CHO + HO2 <=> CH3CO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), @@ -7958,7 +7972,7 @@ ) entry( - index = 358, + index = 365, label = "CH3CHO + HO2 <=> CH2CHO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), @@ -7966,7 +7980,7 @@ ) entry( - index = 359, + index = 366, label = "CH3CHO + O2 <=> CH3CO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), @@ -7974,7 +7988,7 @@ ) entry( - index = 360, + index = 367, label = "CH3CHO + O2 <=> CH2CHO + HO2", degeneracy = 1, kinetics = Arrhenius( @@ -7987,7 +8001,7 @@ ) entry( - index = 361, + index = 368, label = "CH3CHO + CH3 <=> CH3CO + CH4", degeneracy = 1, kinetics = Arrhenius( @@ -8000,7 +8014,7 @@ ) entry( - index = 362, + index = 369, label = "CH3CHO + CH3 <=> CH2CHO + CH4", degeneracy = 1, kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), @@ -8008,7 +8022,7 @@ ) entry( - index = 363, + index = 370, label = "CH3CHO + CH3O <=> CH3CO + CH3OH", degeneracy = 1, kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2981, 'cal/mol'), T0=(1, 'K')), @@ -8016,7 +8030,7 @@ ) entry( - index = 364, + index = 371, label = "CH3CHO + CH3O <=> CH2CHO + CH3OH", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7100, 'cal/mol'), T0=(1, 'K')), @@ -8024,7 +8038,7 @@ ) entry( - index = 365, + index = 372, label = "CH3CHO + CH3OO <=> CH3CO + CH3OOH", degeneracy = 1, kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), @@ -8032,7 +8046,7 @@ ) entry( - index = 366, + index = 373, label = "CH3CHO + CH3OO <=> CH2CHO + CH3OOH", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), @@ -8040,7 +8054,7 @@ ) entry( - index = 367, + index = 374, label = "cC2H4O <=> CH2CHO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+13, 's^-1'), n=0.2, Ea=(71780, 'cal/mol'), T0=(1, 'K')), @@ -8048,7 +8062,7 @@ ) entry( - index = 368, + index = 375, label = "cC2H4O <=> CH3 + HCO", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+13, 's^-1'), n=0.4, Ea=(61880, 'cal/mol'), T0=(1, 'K')), @@ -8056,7 +8070,7 @@ ) entry( - index = 369, + index = 376, label = "cC2H4O <=> CH3CO + H", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+13, 's^-1'), n=0.25, Ea=(65310, 'cal/mol'), T0=(1, 'K')), @@ -8064,7 +8078,7 @@ ) entry( - index = 370, + index = 377, label = "cC2H4O <=> CH2CO + H2", degeneracy = 1, kinetics = Arrhenius(A=(3.6e+12, 's^-1'), n=-0.2, Ea=(63030, 'cal/mol'), T0=(1, 'K')), @@ -8072,7 +8086,7 @@ ) entry( - index = 371, + index = 378, label = "cC2H4O <=> CH3CHO", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), @@ -8080,7 +8094,7 @@ ) entry( - index = 372, + index = 379, label = "cC2H4O <=> C2H2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(7.6e+12, 's^-1'), n=0.06, Ea=(69530, 'cal/mol'), T0=(1, 'K')), @@ -8088,7 +8102,7 @@ ) entry( - index = 373, + index = 380, label = "cC2H4O + H <=> CH3CHO + H", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10950, 'cal/mol'), T0=(1, 'K')), @@ -8096,7 +8110,7 @@ ) entry( - index = 374, + index = 381, label = "cC2H4O + H <=> cC2H3O + H2", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8310, 'cal/mol'), T0=(1, 'K')), @@ -8104,7 +8118,7 @@ ) entry( - index = 375, + index = 382, label = "cC2H4O + H <=> C2H3 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), @@ -8112,7 +8126,7 @@ ) entry( - index = 376, + index = 383, label = "cC2H4O + H <=> C2H4 + OH", degeneracy = 1, kinetics = Arrhenius(A=(9.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), @@ -8120,7 +8134,7 @@ ) entry( - index = 377, + index = 384, label = "cC2H4O + O <=> cC2H3O + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(5250, 'cal/mol'), T0=(1, 'K')), @@ -8128,7 +8142,7 @@ ) entry( - index = 378, + index = 385, label = "cC2H4O + OH <=> cC2H3O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), @@ -8136,7 +8150,7 @@ ) entry( - index = 379, + index = 386, label = "cC2H4O + HO2 <=> cC2H3O + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), @@ -8144,7 +8158,7 @@ ) entry( - index = 380, + index = 387, label = "cC2H4O + O2 <=> cC2H3O + HO2", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(61500, 'cal/mol'), T0=(1, 'K')), @@ -8152,7 +8166,7 @@ ) entry( - index = 381, + index = 388, label = "cC2H4O + CH3 <=> cC2H3O + CH4", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), @@ -8160,7 +8174,7 @@ ) entry( - index = 382, + index = 389, label = "CH2CHOH + H <=> CH2CHO + H2", degeneracy = 1, kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.077, Ea=(7230, 'cal/mol'), T0=(1, 'K')), @@ -8168,7 +8182,7 @@ ) entry( - index = 383, + index = 390, label = "CH2CHOH + H <=> CHCHOH + H2", degeneracy = 1, kinetics = Arrhenius( @@ -8181,7 +8195,7 @@ ) entry( - index = 384, + index = 391, label = "CH2CHOH + O <=> CH2OH + HCO", degeneracy = 1, duplicate = True, @@ -8207,7 +8221,7 @@ ) entry( - index = 385, + index = 392, label = "CH2CHOH + O <=> CH2OH + H + CO", degeneracy = 1, duplicate = True, @@ -8231,7 +8245,7 @@ ) entry( - index = 386, + index = 393, label = "CH2CHOH + O <=> CH2CHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=2, Ea=(4400, 'cal/mol'), T0=(1, 'K')), @@ -8239,7 +8253,7 @@ ) entry( - index = 387, + index = 394, label = "CH2CHOH + OH <=> CHCHOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), @@ -8247,7 +8261,7 @@ ) entry( - index = 388, + index = 395, label = "CH2CHOH + OH <=> CH2CHO + H2O", degeneracy = 1, duplicate = True, @@ -8271,7 +8285,7 @@ ) entry( - index = 389, + index = 396, label = "CH2CHOH + HO2 <=> CH2CHO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), @@ -8279,7 +8293,7 @@ ) entry( - index = 390, + index = 397, label = "CH2CHOH + HO2 <=> CH3CHO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), @@ -8287,7 +8301,7 @@ ) entry( - index = 391, + index = 398, label = "CH2CHOH + O2 => CH2O + HCO + OH", degeneracy = 1, duplicate = True, @@ -8313,7 +8327,7 @@ # RMG does not accept a reaction with more than 3 products\reactants #entry( -# index = 392, +# index = 399, # label = "CH2CHOH + O2 => CH2O + H + CO + OH", # degeneracy = 1, # reversible = False, @@ -8327,7 +8341,7 @@ #) entry( - index = 393, + index = 400, label = "CHCHOH <=> HCCOH + H", degeneracy = 1, elementary_high_p = True, @@ -8344,7 +8358,7 @@ ) entry( - index = 394, + index = 401, label = "CHCHOH + H <=> CH2CHO + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8352,7 +8366,7 @@ ) entry( - index = 395, + index = 402, label = "CHCHOH + H <=> HCCOH + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8360,7 +8374,7 @@ ) entry( - index = 396, + index = 403, label = "CHCHOH + O <=> OCHCHO + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8368,7 +8382,7 @@ ) entry( - index = 397, + index = 404, label = "CHCHOH + OH <=> HCCOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8376,7 +8390,7 @@ ) entry( - index = 398, + index = 405, label = "CHCHOH + O2 <=> OCHCHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), @@ -8384,7 +8398,7 @@ ) entry( - index = 399, + index = 406, label = "CHCHOH + O2 <=> HOCHO + HCO", degeneracy = 1, kinetics = Arrhenius( @@ -8397,7 +8411,7 @@ ) entry( - index = 400, + index = 407, label = "CHCHOH + O2 <=> HOCHO + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -8410,7 +8424,7 @@ ) entry( - index = 401, + index = 408, label = "CHCHOH + CH2O <=> CH2CHOH + HCO", degeneracy = 1, duplicate = True, @@ -8434,7 +8448,7 @@ ) entry( - index = 402, + index = 409, label = "CHCHOH + CH2O <=> CH2CHOH + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -8447,7 +8461,7 @@ ) entry( - index = 403, + index = 410, label = "CHCHOH + HCO <=> CH2CHOH + CO", degeneracy = 1, kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8455,7 +8469,7 @@ ) entry( - index = 404, + index = 411, label = "CHCHOH + CH3 <=> HCCOH + CH4", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8463,7 +8477,7 @@ ) entry( - index = 405, + index = 412, label = "cC2H3O <=> CH2CHO", degeneracy = 1, kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), @@ -8471,7 +8485,7 @@ ) entry( - index = 406, + index = 413, label = "cC2H3O <=> CH2CO + H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), @@ -8479,7 +8493,7 @@ ) entry( - index = 407, + index = 414, label = "cC2H3O <=> CH3 + CO", degeneracy = 1, kinetics = Arrhenius(A=(7.1e+12, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), @@ -8487,7 +8501,7 @@ ) entry( - index = 408, + index = 415, label = "CH3CO <=> CH3 + CO", degeneracy = 1, elementary_high_p = True, @@ -8506,7 +8520,7 @@ ) entry( - index = 409, + index = 416, label = "CH2CO + H <=> CH3CO", degeneracy = 1, elementary_high_p = True, @@ -8520,7 +8534,7 @@ ) entry( - index = 410, + index = 417, label = "CH3CO + H <=> CH3 + HCO", degeneracy = 1, duplicate = True, @@ -8539,7 +8553,7 @@ ) entry( - index = 411, + index = 418, label = "CH3CO + H <=> CH3 + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -8552,7 +8566,7 @@ ) entry( - index = 412, + index = 419, label = "CH3CO + H <=> CH2CO + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8560,7 +8574,7 @@ ) entry( - index = 413, + index = 420, label = "CH3CO + O <=> CH3 + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8568,7 +8582,7 @@ ) entry( - index = 414, + index = 421, label = "CH3CO + O <=> CH2CO + OH", degeneracy = 1, kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8576,7 +8590,7 @@ ) entry( - index = 415, + index = 422, label = "CH3CO + OH <=> CH2CO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8584,7 +8598,7 @@ ) entry( - index = 416, + index = 423, label = "CH3CO + O2 <=> CH3C(O)OO", degeneracy = 1, kinetics = PDepArrhenius( @@ -8614,7 +8628,7 @@ ) entry( - index = 417, + index = 424, label = "CH3CO + O2 <=> CH2CO + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -8644,7 +8658,7 @@ ) entry( - index = 418, + index = 425, label = "CH3CO + O2 <=> CH2O + CO + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -8674,7 +8688,7 @@ ) entry( - index = 419, + index = 426, label = "CH3CO + CH3 <=> C2H6 + CO", degeneracy = 1, kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8682,7 +8696,7 @@ ) entry( - index = 420, + index = 427, label = "CH3CO + CH3 <=> CH2CO + CH4", degeneracy = 1, kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8690,7 +8704,7 @@ ) entry( - index = 421, + index = 428, label = "CH3CO + CH3OO <=> CH3 + CO2 + CH3O", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8698,7 +8712,7 @@ ) entry( - index = 422, + index = 429, label = "CH2CHO <=> CH2CO + H", degeneracy = 1, elementary_high_p = True, @@ -8716,7 +8730,7 @@ ) entry( - index = 423, + index = 430, label = "CH2CHO <=> CH3 + CO", degeneracy = 1, elementary_high_p = True, @@ -8735,7 +8749,7 @@ ) entry( - index = 424, + index = 431, label = "CH2CHO + H <=> CH3 + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -8827,7 +8841,7 @@ ) entry( - index = 425, + index = 432, label = "CH2CHO + H <=> CH3 + H + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -8869,7 +8883,7 @@ ) entry( - index = 426, + index = 433, label = "CH2CHO + H <=> CH3CO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -8917,7 +8931,7 @@ ) entry( - index = 427, + index = 434, label = "CH2CHO + O <=> CH2O + HCO", degeneracy = 1, duplicate = True, @@ -8936,7 +8950,7 @@ ) entry( - index = 428, + index = 435, label = "CH2CHO + O <=> CH2O + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -8949,7 +8963,7 @@ ) entry( - index = 429, + index = 436, label = "CH2CHO + OH <=> CH2CO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8957,7 +8971,7 @@ ) entry( - index = 430, + index = 437, label = "CH2CHO + OH <=> CH2OH + HCO", degeneracy = 1, duplicate = True, @@ -8976,7 +8990,7 @@ ) entry( - index = 431, + index = 438, label = "CH2CHO + OH <=> CH2OH + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -8989,7 +9003,7 @@ ) entry( - index = 432, + index = 439, label = "CH2CHO + HO2 <=> CH2O + HCO + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -8997,7 +9011,7 @@ ) entry( - index = 433, + index = 440, label = "CH2CHO + O2 <=> CH2O + CO + OH", degeneracy = 1, kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9005,7 +9019,7 @@ ) entry( - index = 434, + index = 441, label = "CH2CHO + CH2 <=> C2H4 + HCO", degeneracy = 1, duplicate = True, @@ -9024,7 +9038,7 @@ ) entry( - index = 435, + index = 442, label = "CH2CHO + CH2 <=> C2H4 + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -9037,7 +9051,7 @@ ) entry( - index = 436, + index = 443, label = "CH2CHO + CH <=> C2H3 + HCO", degeneracy = 1, duplicate = True, @@ -9056,7 +9070,7 @@ ) entry( - index = 437, + index = 444, label = "CH2CHO + CH <=> C2H3 + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -9069,7 +9083,7 @@ ) entry( - index = 438, + index = 445, label = "CHCHO + H <=> CH2CO + H", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9077,7 +9091,7 @@ ) entry( - index = 439, + index = 446, label = "CHCHO + O2 <=> CO2 + H + HCO", degeneracy = 1, kinetics = Arrhenius( @@ -9090,7 +9104,7 @@ ) entry( - index = 440, + index = 447, label = "CHCHO + O2 <=> OCHCHO + O", degeneracy = 1, kinetics = Arrhenius( @@ -9103,7 +9117,7 @@ ) entry( - index = 441, + index = 448, label = "CH2 + CO <=> CH2CO", degeneracy = 1, elementary_high_p = True, @@ -9125,7 +9139,7 @@ ) entry( - index = 442, + index = 449, label = "CH2CO + H <=> CH3 + CO", degeneracy = 1, kinetics = Arrhenius( @@ -9138,7 +9152,7 @@ ) entry( - index = 443, + index = 450, label = "CH2CO + H <=> HCCO + H2", degeneracy = 1, kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), @@ -9146,7 +9160,7 @@ ) entry( - index = 444, + index = 451, label = "CH2CO + O <=> CO2 + CH2", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), @@ -9154,7 +9168,7 @@ ) entry( - index = 445, + index = 452, label = "CH2CO + OH <=> CH2OH + CO", degeneracy = 1, kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), @@ -9162,7 +9176,7 @@ ) entry( - index = 446, + index = 453, label = "CH2CO + OH <=> CH3 + CO2", degeneracy = 1, kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), @@ -9170,7 +9184,7 @@ ) entry( - index = 447, + index = 454, label = "CH2CO + OH <=> HCCO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), @@ -9178,7 +9192,7 @@ ) entry( - index = 448, + index = 455, label = "CH2CO + CH2(S) <=> C2H4 + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9186,7 +9200,7 @@ ) entry( - index = 449, + index = 456, label = "HCCOH + H <=> HCCO + H2", degeneracy = 1, kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), @@ -9194,7 +9208,7 @@ ) entry( - index = 450, + index = 457, label = "HCCOH + OH <=> HCCO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), @@ -9202,7 +9216,7 @@ ) entry( - index = 451, + index = 458, label = "CH + CO <=> HCCO", degeneracy = 1, elementary_high_p = True, @@ -9224,7 +9238,7 @@ ) entry( - index = 452, + index = 459, label = "HCCO + H <=> CH2(S) + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9232,7 +9246,7 @@ ) entry( - index = 453, + index = 460, label = "HCCO + O <=> CO + CO + H", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9240,7 +9254,7 @@ ) entry( - index = 454, + index = 461, label = "HCCO + OH <=> C2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(14390, 'cm^3/(mol*s)'), n=2.65, Ea=(1472, 'cal/mol'), T0=(1, 'K')), @@ -9248,7 +9262,7 @@ ) entry( - index = 455, + index = 462, label = "HCCO + OH <=> CH2CO + O", degeneracy = 1, kinetics = Arrhenius( @@ -9261,7 +9275,7 @@ ) entry( - index = 456, + index = 463, label = "HCCO + OH <=> HCOH + CO", degeneracy = 1, duplicate = True, @@ -9322,7 +9336,7 @@ ) entry( - index = 457, + index = 464, label = "HCCO + OH <=> HCOH + CO", degeneracy = 1, duplicate = True, @@ -9336,7 +9350,7 @@ ) entry( - index = 458, + index = 465, label = "HCCO + OH <=> CH2O + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -9355,7 +9369,7 @@ ) entry( - index = 459, + index = 466, label = "HCCO + OH <=> OCHCO + H", degeneracy = 1, kinetics = PDepArrhenius( @@ -9397,7 +9411,7 @@ ) entry( - index = 460, + index = 467, label = "HCCO + OH <=> CO2 + CH2", degeneracy = 1, duplicate = True, @@ -9491,7 +9505,7 @@ ) entry( - index = 461, + index = 468, label = "HCCO + O2 <=> CO2 + CO + H", degeneracy = 1, kinetics = Arrhenius( @@ -9504,7 +9518,7 @@ ) entry( - index = 462, + index = 469, label = "HCCO + O2 <=> CO + CO + OH", degeneracy = 1, kinetics = Arrhenius( @@ -9517,7 +9531,7 @@ ) entry( - index = 463, + index = 470, label = "HCCO + O2 <=> HCO + CO + O", degeneracy = 1, duplicate = True, @@ -9537,7 +9551,7 @@ # RMG does not accept a reaction with more than 3 products\reactants #entry( -# index = 464, +# index = 471, # label = "HCCO + O2 <=> H + CO + CO + O", # degeneracy = 1, # kinetics = Arrhenius( @@ -9550,7 +9564,7 @@ #) entry( - index = 465, + index = 472, label = "HCCO + CH2 <=> C2H3 + CO", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9558,7 +9572,7 @@ ) entry( - index = 466, + index = 473, label = "HCCO + CH <=> C2H2 + CO", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9566,7 +9580,7 @@ ) entry( - index = 467, + index = 474, label = "HCCO + HCCO <=> C2H2 + CO + CO", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9574,7 +9588,7 @@ ) entry( - index = 468, + index = 475, label = "C2O <=> C + CO", degeneracy = 1, kinetics = ThirdBody( @@ -9585,7 +9599,7 @@ ) entry( - index = 469, + index = 476, label = "C2O + H <=> CH + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9593,7 +9607,7 @@ ) entry( - index = 470, + index = 477, label = "C2O + O <=> CO + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9601,7 +9615,7 @@ ) entry( - index = 471, + index = 478, label = "C2O + OH <=> CO + CO + H", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9609,7 +9623,7 @@ ) entry( - index = 472, + index = 479, label = "C2O + O2 <=> CO + CO + O", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), @@ -9617,7 +9631,7 @@ ) entry( - index = 473, + index = 480, label = "C2O + O2 <=> CO + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), @@ -9625,7 +9639,7 @@ ) entry( - index = 474, + index = 481, label = "C2O + C <=> CO + C2", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9633,7 +9647,7 @@ ) entry( - index = 475, + index = 482, label = "CH3CH2OOH <=> CH3CH2O + OH", degeneracy = 1, elementary_high_p = True, @@ -9649,7 +9663,7 @@ ) entry( - index = 476, + index = 483, label = "CH3CH2OOH + H <=> CH3CHOOH + H2", degeneracy = 1, kinetics = Arrhenius(A=(6.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -9657,7 +9671,7 @@ ) entry( - index = 477, + index = 484, label = "CH3CH2OOH + H <=> CH3CH2OO + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -9665,7 +9679,7 @@ ) entry( - index = 478, + index = 485, label = "CH3CH2OOH + H <=> CH3CH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -9673,7 +9687,7 @@ ) entry( - index = 479, + index = 486, label = "CH3CH2OOH + O <=> CH3CHOOH + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -9681,7 +9695,7 @@ ) entry( - index = 480, + index = 487, label = "CH3CH2OOH + O <=> CH3CH2OO + OH", degeneracy = 1, kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -9689,7 +9703,7 @@ ) entry( - index = 481, + index = 488, label = "CH3CH2OOH + OH <=> CH3CHOOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), @@ -9697,7 +9711,7 @@ ) entry( - index = 482, + index = 489, label = "CH3CH2OOH + OH <=> CH3CH2OO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), @@ -9705,7 +9719,7 @@ ) entry( - index = 483, + index = 490, label = "CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), @@ -9713,7 +9727,7 @@ ) entry( - index = 484, + index = 491, label = "CH3CHOOH <=> CH3CHO + OH", degeneracy = 1, elementary_high_p = True, @@ -9729,7 +9743,7 @@ ) entry( - index = 485, + index = 492, label = "CH3CH2OO <=> CH2CH2OOH", degeneracy = 1, elementary_high_p = True, @@ -9753,7 +9767,7 @@ ) entry( - index = 486, + index = 493, label = "CH3CH2OO + H <=> CH3CH2O + OH", degeneracy = 1, kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9761,7 +9775,7 @@ ) entry( - index = 487, + index = 494, label = "CH3CH2OO + O <=> CH3CH2O + O2", degeneracy = 1, kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), @@ -9769,7 +9783,7 @@ ) entry( - index = 488, + index = 495, label = "CH3CH2OO + OH <=> CH3CH2OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -9777,7 +9791,7 @@ ) entry( - index = 489, + index = 496, label = "CH3CH2OO + HO2 <=> CH3CH2OOH + O2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), @@ -9785,7 +9799,7 @@ ) entry( - index = 490, + index = 497, label = "CH3CH2OO + CO <=> CH3CH2O + CO2", degeneracy = 1, kinetics = Arrhenius( @@ -9798,7 +9812,7 @@ ) entry( - index = 491, + index = 498, label = "CH3CH2OO + CH3 <=> CH3CH2O + CH3O", degeneracy = 1, kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), @@ -9806,7 +9820,7 @@ ) entry( - index = 492, + index = 499, label = "CH3CH2OO + CH4 <=> CH3CH2OOH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), @@ -9814,7 +9828,7 @@ ) entry( - index = 493, + index = 500, label = "CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), @@ -9822,7 +9836,7 @@ ) entry( - index = 494, + index = 501, label = "CH3CH2OO + CH2O <=> CH3CH2OOH + HCO", degeneracy = 1, duplicate = True, @@ -9841,7 +9855,7 @@ ) entry( - index = 495, + index = 502, label = "CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -9854,7 +9868,7 @@ ) entry( - index = 496, + index = 503, label = "CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O", degeneracy = 1, kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), @@ -9862,7 +9876,7 @@ ) entry( - index = 497, + index = 504, label = "CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5", degeneracy = 1, kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), @@ -9870,7 +9884,7 @@ ) entry( - index = 498, + index = 505, label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO", degeneracy = 1, kinetics = Arrhenius( @@ -9883,7 +9897,7 @@ ) entry( - index = 499, + index = 506, label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO", degeneracy = 1, kinetics = Arrhenius( @@ -9896,7 +9910,7 @@ ) entry( - index = 500, + index = 507, label = "CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2", degeneracy = 1, kinetics = Arrhenius( @@ -9909,7 +9923,7 @@ ) entry( - index = 501, + index = 508, label = "CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), @@ -9917,24 +9931,24 @@ ) entry( - index = 502, + index = 509, label = "CH2CH2OOH <=> cC2H4O + OH", degeneracy = 1, kinetics = PDepArrhenius( - pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + pressures = ([0.01316, 0.98692, 9.86923, 98.69233, 1000], 'atm'), arrhenius = [ Arrhenius(A=(3.342e+27, 's^-1'), n=-6.117, Ea=(15373.9, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(4.361e+28, 's^-1'), n=-5.83, Ea=(17202.1, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(2.689e+32, 's^-1'), n=-6.633, Ea=(20310.7, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(7.544e+35, 's^-1'), n=-7.331, Ea=(23906.8, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(6.672e+10, 's^-1'), n=0.637, Ea=(15974.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.361e+28, 's^-1'), n=-5.83, Ea=(17202.08, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.689e+32, 's^-1'), n=-6.633, Ea=(20310.67, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.544e+35, 's^-1'), n=-7.331, Ea=(23906.80, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.672e+10, 's^-1'), n=0.637, Ea=(15974.18, 'cal/mol'), T0=(1, 'K')), ], ), shortDesc = u"""The chemkin file reaction is CH2CH2OOH <=> cC2H4O + OH""", ) entry( - index = 503, + index = 510, label = "CH2CHOOH <=> CH2CHO + OH", degeneracy = 1, elementary_high_p = True, @@ -9951,7 +9965,7 @@ ) entry( - index = 504, + index = 511, label = "CH2CHOOH + H <=> CH2CHOO + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -9959,7 +9973,7 @@ ) entry( - index = 505, + index = 512, label = "CH2CHOOH + H <=> CH2CHO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -9967,7 +9981,7 @@ ) entry( - index = 506, + index = 513, label = "CH2CHOOH + O <=> CH2CHOO + OH", degeneracy = 1, kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -9975,7 +9989,7 @@ ) entry( - index = 507, + index = 514, label = "CH2CHOOH + OH <=> CH2CHOO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), @@ -9983,7 +9997,7 @@ ) entry( - index = 508, + index = 515, label = "CH2CHOOH + HO2 <=> CH2CHOO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), @@ -9991,7 +10005,7 @@ ) entry( - index = 509, + index = 516, label = "CH2CHOO <=> CHCHO + OH", degeneracy = 1, elementary_high_p = True, @@ -10052,7 +10066,7 @@ ) entry( - index = 510, + index = 517, label = "CH2CHOO <=> CH2CHO + O", degeneracy = 1, elementary_high_p = True, @@ -10113,7 +10127,7 @@ ) entry( - index = 511, + index = 518, label = "CH2CHOO <=> OCHCHO + H", degeneracy = 1, elementary_high_p = True, @@ -10174,7 +10188,7 @@ ) entry( - index = 512, + index = 519, label = "CH2CHOO <=> CH2CO + OH", degeneracy = 1, elementary_high_p = True, @@ -10235,7 +10249,7 @@ ) entry( - index = 513, + index = 520, label = "CH2CHOO <=> CH2O + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10295,7 +10309,7 @@ ) entry( - index = 514, + index = 521, label = "CH2CHOO <=> CH2O + H + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10355,7 +10369,7 @@ ) entry( - index = 515, + index = 522, label = "CH2CHOO <=> CO + CH3O", degeneracy = 1, kinetics = PDepArrhenius( @@ -10415,7 +10429,7 @@ ) entry( - index = 516, + index = 523, label = "CH2CHOO <=> CO2 + CH3", degeneracy = 1, kinetics = PDepArrhenius( @@ -10475,7 +10489,7 @@ ) entry( - index = 517, + index = 524, label = "CH2CHOO + H <=> CH2CHO + OH", degeneracy = 1, kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10483,7 +10497,7 @@ ) entry( - index = 518, + index = 525, label = "CH2CHOO + O <=> CH2CHO + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-145, 'cal/mol'), T0=(1, 'K')), @@ -10491,7 +10505,7 @@ ) entry( - index = 519, + index = 526, label = "CH2CHOO + OH <=> CH2CHOH + O2", degeneracy = 1, kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10499,7 +10513,7 @@ ) entry( - index = 520, + index = 527, label = "CH2CHOO + OH <=> CH2CHO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10507,7 +10521,7 @@ ) entry( - index = 521, + index = 528, label = "CH2CHOO + HO2 <=> CH2CHOOH + O2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), @@ -10515,7 +10529,7 @@ ) entry( - index = 522, + index = 529, label = "CH2CHOO + CO <=> CH2CHO + CO2", degeneracy = 1, kinetics = Arrhenius( @@ -10528,7 +10542,7 @@ ) entry( - index = 523, + index = 530, label = "CH2CHOO + CH3 <=> CH2CHO + CH3O", degeneracy = 1, kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), @@ -10536,7 +10550,7 @@ ) entry( - index = 524, + index = 531, label = "CH2CHOO + CH4 <=> CH2CHOOH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), @@ -10544,7 +10558,7 @@ ) entry( - index = 525, + index = 532, label = "CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), @@ -10552,7 +10566,7 @@ ) entry( - index = 526, + index = 533, label = "CH2CHOO + CH2O <=> CH2CHOOH + HCO", degeneracy = 1, duplicate = True, @@ -10571,7 +10585,7 @@ ) entry( - index = 527, + index = 534, label = "CH2CHOO + CH2O <=> CH2CHOOH + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -10584,7 +10598,7 @@ ) entry( - index = 528, + index = 535, label = "CH2CHOO + C2H6 <=> CH2CHOOH + C2H5", degeneracy = 1, kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), @@ -10592,7 +10606,7 @@ ) entry( - index = 529, + index = 536, label = "OCHCHO <=> CH2O + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10611,7 +10625,7 @@ ) entry( - index = 530, + index = 537, label = "OCHCHO <=> HCOH + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10630,7 +10644,7 @@ ) entry( - index = 531, + index = 538, label = "OCHCHO <=> CO + CO + H2", degeneracy = 1, kinetics = PDepArrhenius( @@ -10649,7 +10663,7 @@ ) entry( - index = 532, + index = 539, label = "OCHCHO <=> HCO + HCO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10668,7 +10682,7 @@ ) entry( - index = 533, + index = 540, label = "OCHCHO + H <=> CH2O + HCO", degeneracy = 1, duplicate = True, @@ -10687,7 +10701,7 @@ ) entry( - index = 534, + index = 541, label = "OCHCHO + H <=> CH2O + H + CO", degeneracy = 1, kinetics = Arrhenius( @@ -10700,7 +10714,7 @@ ) entry( - index = 535, + index = 542, label = "OCHCHO + O <=> OCHCO + OH", degeneracy = 1, kinetics = Arrhenius( @@ -10713,7 +10727,7 @@ ) entry( - index = 536, + index = 543, label = "OCHCHO + OH <=> OCHCO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1630, 'cal/mol'), T0=(1, 'K')), @@ -10721,7 +10735,7 @@ ) entry( - index = 537, + index = 544, label = "OCHCHO + HO2 <=> HOCHO + CO + OH", degeneracy = 1, kinetics = Arrhenius( @@ -10734,7 +10748,7 @@ ) entry( - index = 538, + index = 545, label = "OCHCHO + HO2 <=> OCHCO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), @@ -10742,7 +10756,7 @@ ) entry( - index = 539, + index = 546, label = "OCHCHO + O2 <=> OCHCO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), @@ -10750,7 +10764,7 @@ ) entry( - index = 540, + index = 547, label = "OCHCO <=> HCO + CO", degeneracy = 1, elementary_high_p = True, @@ -10807,7 +10821,7 @@ ) entry( - index = 541, + index = 548, label = "OCHCO <=> H + CO + CO", degeneracy = 1, kinetics = PDepArrhenius( @@ -10823,7 +10837,7 @@ ) entry( - index = 542, + index = 549, label = "OCHCO + O2 <=> CO + CO2 + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -10838,7 +10852,7 @@ ) entry( - index = 543, + index = 550, label = "CH2O + OH <=> HOCH2O", degeneracy = 1, elementary_high_p = True, @@ -10852,7 +10866,7 @@ ) entry( - index = 544, + index = 551, label = "HOCH2O <=> HOCHO + H", degeneracy = 1, elementary_high_p = True, @@ -10861,7 +10875,7 @@ ) entry( - index = 545, + index = 552, label = "HOCHO <=> CO + H2O", degeneracy = 1, elementary_high_p = True, @@ -10874,7 +10888,7 @@ ) entry( - index = 546, + index = 553, label = "HOCHO <=> CO2 + H2", degeneracy = 1, elementary_high_p = True, @@ -10887,7 +10901,7 @@ ) entry( - index = 547, + index = 554, label = "HOCHO + H <=> HOCO + H2", degeneracy = 1, kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=3.272, Ea=(4858, 'cal/mol'), T0=(1, 'K')), @@ -10895,7 +10909,7 @@ ) entry( - index = 548, + index = 555, label = "HOCHO + H <=> OCHO + H2", degeneracy = 1, kinetics = Arrhenius( @@ -10908,7 +10922,7 @@ ) entry( - index = 549, + index = 556, label = "HOCHO + O <=> HOCO + OH", degeneracy = 1, kinetics = Arrhenius(A=(51, 'cm^3/(mol*s)'), n=3.422, Ea=(4216, 'cal/mol'), T0=(1, 'K')), @@ -10916,7 +10930,7 @@ ) entry( - index = 550, + index = 557, label = "HOCHO + O <=> OCHO + OH", degeneracy = 1, kinetics = Arrhenius( @@ -10929,7 +10943,7 @@ ) entry( - index = 551, + index = 558, label = "HOCHO + OH <=> HOCO + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -10942,7 +10956,7 @@ ) entry( - index = 552, + index = 559, label = "HOCHO + OH <=> OCHO + H2O", degeneracy = 1, kinetics = Arrhenius( @@ -10955,7 +10969,7 @@ ) entry( - index = 553, + index = 560, label = "HOCHO + HO2 <=> HOCO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(0.47, 'cm^3/(mol*s)'), n=3.975, Ea=(16787, 'cal/mol'), T0=(1, 'K')), @@ -10963,7 +10977,7 @@ ) entry( - index = 554, + index = 561, label = "HOCHO + HO2 <=> OCHO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(39, 'cm^3/(mol*s)'), n=3.08, Ea=(25206, 'cal/mol'), T0=(1, 'K')), @@ -10971,7 +10985,7 @@ ) entry( - index = 555, + index = 562, label = "HOCO + HO2 <=> HOCHO + O2", degeneracy = 1, kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10979,7 +10993,7 @@ ) entry( - index = 556, + index = 563, label = "HOCHO + O2 <=> OCHO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(63000, 'cal/mol'), T0=(1, 'K')), @@ -10987,7 +11001,7 @@ ) entry( - index = 557, + index = 564, label = "OCHO <=> CO2 + H", degeneracy = 1, elementary_high_p = True, @@ -10996,7 +11010,7 @@ ) entry( - index = 558, + index = 565, label = "OCHO + O2 <=> CO2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -11004,7 +11018,7 @@ ) entry( - index = 559, + index = 566, label = "CH3C(O)OOH <=> CH3C(O)O + OH", degeneracy = 1, elementary_high_p = True, @@ -11013,7 +11027,7 @@ ) entry( - index = 560, + index = 567, label = "CH3C(O)OOH + H <=> CH3C(O)OO + H2", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), @@ -11021,7 +11035,7 @@ ) entry( - index = 561, + index = 568, label = "CH3C(O)OOH + O <=> CH3C(O)OO + OH", degeneracy = 1, kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), @@ -11029,7 +11043,7 @@ ) entry( - index = 562, + index = 569, label = "CH3C(O)OOH + OH <=> CH3C(O)OO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), @@ -11037,7 +11051,7 @@ ) entry( - index = 563, + index = 570, label = "CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), @@ -11045,7 +11059,7 @@ ) entry( - index = 564, + index = 571, label = "CH3C(O)OO + H <=> CH3C(O)O + OH", degeneracy = 1, kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -11053,7 +11067,7 @@ ) entry( - index = 565, + index = 572, label = "CH3C(O)OO + O <=> CH3 + CO2 + O2", degeneracy = 1, kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -11061,7 +11075,7 @@ ) entry( - index = 566, + index = 573, label = "CH3C(O)OO + O <=> CH3O + CO + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -11069,7 +11083,7 @@ ) entry( - index = 567, + index = 574, label = "CH3C(O)OO + OH <=> CH3C(O)O + HO2", degeneracy = 1, kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -11077,7 +11091,7 @@ ) entry( - index = 568, + index = 575, label = "CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), @@ -11085,7 +11099,7 @@ ) entry( - index = 569, + index = 576, label = "CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), @@ -11093,7 +11107,7 @@ ) entry( - index = 570, + index = 577, label = "CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), @@ -11101,7 +11115,7 @@ ) entry( - index = 571, + index = 578, label = "CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH", degeneracy = 1, kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), @@ -11109,7 +11123,7 @@ ) entry( - index = 572, + index = 579, label = "CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH", degeneracy = 1, kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), @@ -11117,7 +11131,7 @@ ) entry( - index = 573, + index = 580, label = "CH3C(O)O <=> CH3 + CO2", degeneracy = 1, elementary_high_p = True, @@ -11126,7 +11140,7 @@ ) entry( - index = 574, + index = 581, label = "HOCH2CH2OO <=> CH2O + CH2O + OH", degeneracy = 1, kinetics = PDepArrhenius( @@ -11143,7 +11157,7 @@ ) entry( - index = 575, + index = 582, label = "HOCH2CH2OO <=> CH2CHOH + HO2", degeneracy = 1, kinetics = PDepArrhenius( @@ -11160,7 +11174,7 @@ ) entry( - index = 576, + index = 583, label = "HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2", degeneracy = 1, reversible = False, @@ -11169,7 +11183,7 @@ ) entry( - index = 577, + index = 584, label = "HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO", degeneracy = 1, reversible = False, @@ -11178,7 +11192,7 @@ ) entry( - index = 578, + index = 585, label = "HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO", degeneracy = 1, reversible = False,