diff --git a/input/kinetics/families/H_Abstraction/NIST/reactions.py b/input/kinetics/families/H_Abstraction/NIST/reactions.py index 1d2eb09f94..b567ae430f 100644 --- a/input/kinetics/families/H_Abstraction/NIST/reactions.py +++ b/input/kinetics/families/H_Abstraction/NIST/reactions.py @@ -38348,7 +38348,7 @@ label = "C6H12 + HO2 <=> H2O2 + C6H11", degeneracy = 12, kinetics = Arrhenius( - A = (0.0103, 'm^3/(mol*s)', '+|-', 0.00047), + A = (2.04e+07, 'm^3/(mol*s)', '*|/', 2.95), n = 0, Ea = (74.3, 'kJ/mol', '+|-', 4.9), T0 = (1, 'K'), @@ -38386,7 +38386,7 @@ label = "C6H12 + HO2 <=> H2O2 + C6H11", degeneracy = 12, kinetics = Arrhenius( - A = (0.112, 'm^3/(mol*s)'), + A = (1.58e+11, 'm^3/(mol*s)'), n = 2.5, Ea = (59.199, 'kJ/mol'), T0 = (1, 'K'), diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index 995a15740d..b26e9983a5 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -6065,20 +6065,20 @@ shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) -entry( - index = 2007, - label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4", - kinetics = ArrheniusEP( - A = (2.03e-12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (8.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) +# entry( +# index = 2007, +# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4", +# kinetics = ArrheniusEP( +# A = (2.03e-12, 'cm^3/(mol*s)'), +# n = 0, +# alpha = 0, +# E0 = (8.31, 'kcal/mol'), +# Tmin = (300, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", +# ) entry( index = 2008, diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 1be54db295..371690758c 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -1951,7 +1951,7 @@ label = "CH4b + SH <=> CH3_p1 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (7.78e-22, 'cm^3/(mol*s)'), + A = (4.69e+02, 'cm^3/(mol*s)'), n = 3.02, Ea = (66.3, 'kJ/mol'), T0 = (1, 'K'), @@ -1971,7 +1971,7 @@ label = "C2H6 + SH <=> C2H5b + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (4.37e-22, 'cm^3/(mol*s)'), + A = (2.63e+02, 'cm^3/(mol*s)'), n = 3.41, Ea = (42.2, 'kJ/mol'), T0 = (1, 'K'), @@ -1991,7 +1991,7 @@ label = "C3H8 + SH <=> CH2CH2CH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (8.51e-22, 'cm^3/(mol*s)'), + A = (5.12e+02, 'cm^3/(mol*s)'), n = 3.39, Ea = (43.2, 'kJ/mol'), T0 = (1, 'K'), @@ -2011,7 +2011,7 @@ label = "C3H8 + SH <=> CH3CHCH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (5.25e-18, 'cm^3/(mol*s)'), + A = (3.16e+06, 'cm^3/(mol*s)'), n = 1.79, Ea = (34.6, 'kJ/mol'), T0 = (1, 'K'), @@ -2031,7 +2031,7 @@ label = "C4H10 + SH <=> CH3CHCH2CH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (3.26e-20, 'cm^3/(mol*s)'), + A = (1.94e+04, 'cm^3/(mol*s)'), n = 2.53, Ea = (31.3, 'kJ/mol'), T0 = (1, 'K'), @@ -2051,7 +2051,7 @@ label = "C2H4 + SH <=> CHCH2 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (2.96e-25, 'cm^3/(mol*s)'), + A = (1.78e-01, 'cm^3/(mol*s)'), n = 3.31, Ea = (81.3, 'kJ/mol'), T0 = (1, 'K'), @@ -2071,7 +2071,7 @@ label = "C3H6 + SH <=> CH2CHCH2 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (2.00e-24, 'cm^3/(mol*s)'), + A = (1.20e+00, 'cm^3/(mol*s)'), n = 3.79, Ea = (9.9, 'kJ/mol'), T0 = (1, 'K'), @@ -2091,7 +2091,7 @@ label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (2.19e-23, 'cm^3/(mol*s)'), + A = (1.32e+01, 'cm^3/(mol*s)'), n = 3.40, Ea = (0.4, 'kJ/mol'), T0 = (1, 'K'), @@ -2111,7 +2111,7 @@ label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (2.69e-22, 'cm^3/(mol*s)'), + A = (1.62e+02, 'cm^3/(mol*s)'), n = 3.32, Ea = (36.5, 'kJ/mol'), T0 = (1, 'K'), @@ -2131,7 +2131,7 @@ label = "C3H4-1 + SH <=> CH2CCH + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (2.51e-22, 'cm^3/(mol*s)'), + A = (1.51e+02, 'cm^3/(mol*s)'), n = 3.37, Ea = (30.2, 'kJ/mol'), T0 = (1, 'K'), @@ -2151,7 +2151,7 @@ label = "C4H6 + SH <=> CHCCHCH3 + H2S", degeneracy = 1, kinetics = Arrhenius( - A = (1.10e-22, 'cm^3/(mol*s)'), + A = (6.62e+01, 'cm^3/(mol*s)'), n = 3.32, Ea = (8.01, 'kJ/mol'), T0 = (1, 'K'),