diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 3f986dfdbe..28f57f5180 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1174,7 +1174,7 @@ entry( index = 54, - label = "O + HNCN <=> NH + NCO", + label = "HNCN + O <=> NH + NCO", degeneracy = 1, duplicate = True, kinetics = MultiArrhenius( @@ -1195,7 +1195,7 @@ entry( index = 55, - label = "O + HNCN <=> OH + NCN", + label = "HNCN + O <=> OH + NCN", degeneracy = 4, duplicate = True, kinetics = MultiArrhenius( @@ -1219,7 +1219,7 @@ entry( index = 56, - label = "O + HNCN <=> HN(O)CN", + label = "HNCN + O <=> HN(O)CN", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -1236,7 +1236,7 @@ entry( index = 57, - label = "O + HNCN <=> CN + HNO", + label = "HNCN + O <=> CN + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(189, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1455,7 +1455,7 @@ ) # entry( -# index = 71, +# index = 70, # label = "N2O + H <=> NNOH", # degeneracy = 1, # kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')), @@ -1482,7 +1482,7 @@ # ) entry( - index = 72, + index = 71, label = "HNNO <=> NH + NO", degeneracy = 1, kinetics = ThirdBody( @@ -1496,7 +1496,7 @@ ) entry( - index = 73, + index = 72, label = "HNNO <=> N2 + OH", degeneracy = 1, kinetics = ThirdBody( @@ -1510,7 +1510,7 @@ ) entry( - index = 74, + index = 73, label = "N2O + NO <=> N2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(5.26e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(46286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), @@ -1525,7 +1525,7 @@ ) entry( - index = 75, + index = 74, label = "N2O + OH <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(1.29e-02, 'cm^3/(mol*s)'), n=4.72, Ea=(36565, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1542,7 +1542,7 @@ ) entry( - index = 76, + index = 75, label = "N2O + OH <=> HNO + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.18e-04, 'cm^3/(mol*s)'), n=4.33, Ea=(25039, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1557,7 +1557,7 @@ ) entry( - index = 77, + index = 76, label = "HNNO <=> O + NNH", degeneracy = 1, kinetics = ThirdBody( @@ -1571,7 +1571,7 @@ ) entry( - index = 78, + index = 77, label = "NNH + O <=> N2O + H", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=-0.274, Ea=(-22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1587,7 +1587,7 @@ ) entry( - index = 79, + index = 78, label = "NNH + O <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0.145, Ea=(-217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1600,7 +1600,7 @@ ) entry( - index = 80, + index = 79, label = "NNH + O <=> NH + NO", degeneracy = 1, kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)','+|-',2.6e+11), n=0.388, Ea=(-409, 'cal/mol','+|-',102), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1616,7 +1616,7 @@ ) entry( - index = 81, + index = 80, label = "NNH <=> N2 + H", degeneracy = 1, kinetics = Arrhenius(A=(7.68e+07, 's^-1'), n=1.73, Ea=(4282, 'cal/mol'), T0=(1, 'K'), @@ -1634,7 +1634,7 @@ ) entry( - index = 82, + index = 81, label = "N + NH <=> N2 + H", degeneracy = 1, kinetics = Arrhenius(A=(6.41e+11, 'cm^3/(mol*s)'), n=0.51, Ea=(18, 'cal/mol'), T0=(1, 'K')), @@ -1649,7 +1649,7 @@ ) entry( - index = 84, + index = 82, label = "NH2 + OH <=> NH(S) + H2O", degeneracy = 1, kinetics = Arrhenius(A=(6.54e+09, 'cm^3/(mol*s)'), n=2.145, Ea=(1055.07, 'cal/mol'), T0=(1, 'K'), @@ -1664,7 +1664,7 @@ ) entry( - index = 85, + index = 83, label = "NNH + O2 <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'), @@ -1681,7 +1681,7 @@ ) entry( - index = 86, + index = 84, label = "NNH + H <=> H2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), @@ -1695,7 +1695,7 @@ ) entry( - index = 87, + index = 85, label = "NNH + OH <=> N2 + H2O", degeneracy = 1, kinetics = MultiArrhenius( @@ -1714,7 +1714,7 @@ ) entry( - index = 88, + index = 86, label='NH2 + H <=> NH3', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1740,7 +1740,7 @@ ) entry( - index = 89, + index = 87, label = "NH2 + H <=> NH + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.09e+05, 'cm^3/(mol*s)'), n=2.59, Ea=(1812, 'cal/mol'), T0=(1, 'K')), @@ -1756,7 +1756,7 @@ ) entry( - index = 90, + index = 88, label = "HNCO <=> NH + CO", degeneracy = 1, kinetics = ThirdBody( @@ -1773,7 +1773,7 @@ ) entry( - index = 91, + index = 89, label = "H + NCO <=> HNCO", degeneracy = 1, kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), @@ -1795,7 +1795,7 @@ ) entry( - index = 92, + index = 90, label = "H + NCO <=> NCOH", degeneracy = 1, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), @@ -1817,7 +1817,7 @@ ) entry( - index=93, + index=91, label="NH <=> N + H", degeneracy=1, kinetics=ThirdBody( @@ -1836,7 +1836,7 @@ ) entry( - index=83, + index=92, label="N + NH <=> N + N + H", degeneracy=1, kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), @@ -1853,7 +1853,7 @@ ) entry( - index = 94, + index = 93, label = "N2H4 + NO <=> N2H3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1870,7 +1870,7 @@ ) entry( - index = 95, + index = 94, label = "N2H4 + NO <=> NH2 + NH2NO", degeneracy = 1, kinetics = Arrhenius(A=(5.03e+01, 'cm^3/(mol*s)'), n=2.98, Ea=(35609, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1886,7 +1886,7 @@ ) entry( - index = 96, + index = 95, label = "N2H4 + NO2 <=> N2H3 + HNO2", kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", @@ -1902,7 +1902,7 @@ ) entry( - index = 97, + index = 96, label = "N2H3 + HNO <=> NH2NHNO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.65e-02, 'cm^3/(mol*s)'), n=3.82, Ea=(17780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1918,7 +1918,7 @@ ) entry( - index = 98, + index = 97, label = "N2H3 + HNO <=> N2H2 + HNOH", degeneracy = 1, kinetics = Arrhenius(A=(4.85e-17, 'cm^3/(mol*s)'), n=8.15, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1934,7 +1934,7 @@ ) entry( - index = 99, + index = 98, label = "N2H3 + HONO <=> NH2NHNO + OH", degeneracy = 1, kinetics = Arrhenius(A=(4.69e+00, 'cm^3/(mol*s)'), n=2.94, Ea=(15379, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1950,7 +1950,7 @@ ) entry( - index = 100, + index = 99, label = "N2H3 + HONO <=> N2H2 + H2O + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.79e-08, 'cm^3/(mol*s)'), n=5.51, Ea=(11112, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1966,7 +1966,7 @@ ) entry( - index = 101, + index = 100, label='N2H4 <=> NH2 + NH2', kinetics=Troe( arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')), @@ -2004,7 +2004,7 @@ ) entry( - index = 102, + index = 101, label = "N2H4 <=> N2H3 + H", degeneracy = 1, kinetics = Lindemann( @@ -2023,7 +2023,7 @@ ) entry( - index = 103, + index = 102, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, kinetics = Lindemann( @@ -2042,7 +2042,7 @@ ) entry( - index = 104, + index = 103, label = "ONONO2 <=> NO + NO3", degeneracy = 1, kinetics = Lindemann( @@ -2061,7 +2061,7 @@ ) entry( - index=105, + index=104, label="N2H4 + NO2 <=> N2H3 + HONO", kinetics=MultiArrhenius( arrhenius=[ @@ -2081,7 +2081,7 @@ ) entry( - index = 106, + index = 105, label = "N2H4 + NO3 <=> N2H3 + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), @@ -2104,7 +2104,7 @@ ) entry( - index = 107, + index = 106, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), @@ -2131,7 +2131,7 @@ ) entry( - index = 108, + index = 107, label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), @@ -2147,7 +2147,7 @@ ) entry( - index = 109, + index = 108, label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", degeneracy = 1, kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -2166,7 +2166,7 @@ ) entry( - index = 110, + index = 109, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), @@ -2182,7 +2182,7 @@ ) entry( - index = 111, + index = 110, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), @@ -2200,7 +2200,7 @@ ) entry( - index = 112, + index = 111, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), @@ -2218,7 +2218,7 @@ ) entry( - index = 113, + index = 112, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), @@ -2236,7 +2236,7 @@ ) entry( - index = 114, + index = 113, label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), @@ -2251,7 +2251,7 @@ ) entry( - index = 115, + index = 114, label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), @@ -2266,7 +2266,7 @@ ) entry( - index = 116, + index = 115, label = "N2H3 + N2O4 <=> NH2NHONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), @@ -2281,7 +2281,7 @@ ) entry( - index = 117, + index = 116, label = "N2H3 + N2O4 <=> N2H3O + N2O3", degeneracy = 1, kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), @@ -2296,7 +2296,7 @@ ) entry( - index = 118, + index = 117, label = "N2H3O <=> NH3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), @@ -2313,7 +2313,7 @@ ) entry( - index = 119, + index = 118, label = "NH2 + HNO <=> N2H3O", kinetics = PDepArrhenius( pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), @@ -2338,7 +2338,7 @@ ) entry( - index = 120, + index = 119, label = "N2H3O <=> NH2NO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), @@ -2355,7 +2355,7 @@ ) entry( - index = 121, + index = 120, label = "N2H2 + NO2 <=> HONO + NNH", degeneracy = 1, kinetics = MultiArrhenius( @@ -2375,7 +2375,7 @@ ) entry( - index = 122, + index = 121, label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", degeneracy = 1, kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), @@ -2391,7 +2391,7 @@ ) entry( - index = 123, + index = 122, label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), @@ -2407,7 +2407,7 @@ ) entry( - index = 124, + index = 123, label = "N2H2 + O <=> NNH + OH", kinetics = Arrhenius(A=(1.11e08, 'cm^3/(mol*s)'), n=1.62, Ea=(805, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Sarathy2020]""", @@ -2418,7 +2418,7 @@ ) entry( - index = 125, + index = 124, label = "N2H2 + OH <=> NNH + H2O", degeneracy = 1, kinetics = MultiArrhenius( @@ -2438,7 +2438,7 @@ ) entry( - index = 126, + index = 125, label = "N2O4 + H2O <=> HONO + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(4.58e-02, 'cm^3/(mol*s)'), n=4.53, Ea=(29830, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), @@ -2453,7 +2453,7 @@ ) entry( - index = 127, + index = 126, label = "ONONO2 + H2O <=> HONO + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(1.93e+06, 'cm^3/(mol*s)'), n=1.88, Ea=(4064, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), @@ -2469,7 +2469,7 @@ ) entry( - index = 128, + index = 127, label = "CH3NO2 <=> CH3 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), @@ -2488,7 +2488,7 @@ ) entry( - index = 129, + index = 128, label = "CH3NO2 <=> CH3ONO", degeneracy = 1, kinetics = ThirdBody( @@ -2503,7 +2503,7 @@ ) entry( - index = 130, + index = 129, label = "CH3NO2 <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), @@ -2520,7 +2520,7 @@ ) entry( - index = 131, + index = 130, label = "CH3NO2 <=> CH2O + HNO", degeneracy = 1, kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), @@ -2537,7 +2537,7 @@ ) entry( - index = 132, + index = 131, label = "CH3ONO <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), @@ -2557,7 +2557,7 @@ ) entry( - index = 133, + index = 132, label = "CH3 + NO2 <=> CH2(T) + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(39600, 'cal/mol'), T0=(1, 'K')), @@ -2572,7 +2572,7 @@ ) entry( - index = 134, + index = 133, label = "CH3 + NO2 <=> CH2(T) + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(46900, 'cal/mol'), T0=(1, 'K')), @@ -2587,7 +2587,7 @@ ) entry( - index = 135, + index = 134, label = "CH3 + NO2 <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(4.0e+13, 'cm^3/(mol*s)'), n=-0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2600,7 +2600,7 @@ ) entry( - index = 136, + index = 135, label = "CH3O + CH4 <=> CH3OH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(16900, 'cal/mol'), T0=(1, 'K')), @@ -2615,7 +2615,7 @@ ) entry( - index = 137, + index = 136, label = "CH3O + NO2 <=> CH2O + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(6700, 'cal/mol'), T0=(1, 'K')), @@ -2630,7 +2630,7 @@ ) entry( - index = 138, + index = 137, label = "CH3O + NO <=> CH2O + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(5600, 'cal/mol'), T0=(1, 'K')), @@ -2645,7 +2645,7 @@ ) entry( - index = 139, + index = 138, label = "CH4 + NO <=> CH3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(7.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(65600, 'cal/mol'), T0=(1, 'K')), @@ -2660,7 +2660,7 @@ ) entry( - index = 140, + index = 139, label = "CH4 + NO <=> CH3 + HON", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+15, 'cm^3/(mol*s)'), n=0, Ea=(76300, 'cal/mol'), T0=(1, 'K')), @@ -2675,7 +2675,7 @@ ) entry( - index = 142, + index = 140, label = 'NH2 + NO <=> NNH + OH', kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0.294, Ea=(-866, 'cal/mol'), T0=(1, 'K')), @@ -2693,7 +2693,7 @@ ) entry( - index = 143, + index = 141, label = 'NH2 + NO <=> N2 + H2O', kinetics = Arrhenius(A=(2.6e+19, 'cm^3/(mol*s)'), n=-2.369, Ea=(870, 'cal/mol'), T0=(1, 'K')), @@ -2710,7 +2710,7 @@ ) entry( - index = 144, + index = 142, label = "NH2 + NO <=> N2O + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.52e+01, 'cm^3/(mol*s)'), n=2.056, Ea=(1879, 'cal/mol'), T0=(1, 'K')), @@ -2727,7 +2727,7 @@ ) entry( - index = 145, + index = 143, label = "NH + NO <=> N2O + H", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')), @@ -2745,7 +2745,7 @@ ) entry( - index = 146, + index = 144, label = "NH + NO <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=-0.0721, Ea=(-512, 'cal/mol'), T0=(1, 'K')), @@ -2761,7 +2761,7 @@ ) entry( - index = 147, + index = 145, label="NH2 + O2 <=> NH2O + O", degeneracy=1, kinetics=Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')), @@ -2774,7 +2774,7 @@ ) entry( - index = 148, + index = 146, label="NH2 + O2 <=> HNO + OH", degeneracy=1, kinetics=Arrhenius(A=(2.9e-02, 'cm^3/(mol*s)'), n=3.764, Ea=(18185, 'cal/mol'), T0=(1, 'K')), @@ -2787,7 +2787,7 @@ ) entry( - index = 149, + index = 147, label = "NH2OH <=> NH2 + OH", degeneracy = 1, kinetics = Troe( @@ -2807,7 +2807,7 @@ ) entry( - index = 150, + index = 148, label = "NH2 + OH <=> NH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(4.04e+04, 'cm^3/(mol*s)'), n=2.52, Ea=(-616, 'cal/mol'), @@ -2827,7 +2827,7 @@ ) entry( - index = 151, + index = 149, label='NH3 + O <=> NH2 + OH', kinetics=Arrhenius(A=(4.43e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2849,7 +2849,7 @@ ) entry( - index = 152, + index = 150, label = "NH2OH + OH <=> HNOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2865,7 +2865,7 @@ ) entry( - index = 153, + index = 151, label = "NH2OH + OH <=> NH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2881,7 +2881,7 @@ ) entry( - index = 154, + index = 152, label = "NH2OH + NH2 <=> HNOH + NH3", degeneracy = 1, kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2897,7 +2897,7 @@ ) entry( - index = 155, + index = 153, label = "NH2OH + NH2 <=> NH2O + NH3", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2913,7 +2913,7 @@ ) entry( - index = 156, + index = 154, label = "NH2OH + NH <=> HNOH + NH2", degeneracy = 1, kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), @@ -2929,7 +2929,7 @@ ) entry( - index = 157, + index = 155, label = "NH2OH + NH <=> NH2O + NH2", degeneracy = 1, kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), @@ -2944,7 +2944,7 @@ ) entry( - index = 158, + index = 156, label = "NH + NH <=> N2H2", degeneracy = 1, kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), @@ -2962,7 +2962,7 @@ ) entry( - index = 159, + index = 157, label = "NH + NH <=> NH2 + N", degeneracy = 1, kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2978,7 +2978,7 @@ ) entry( - index=160, + index=158, label="NH2 + NH <=> N2H2 + H", degeneracy=1, kinetics=ThirdBody( @@ -2997,7 +2997,7 @@ ) entry( - index=161, + index=159, label="NH2 + NH <=> NH3 + N", degeneracy=1, kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), @@ -3014,7 +3014,7 @@ ) entry( - index=162, + index=160, label="NH2 + NH2 <=> N2H2 + H2", degeneracy=1, kinetics=ThirdBody( @@ -3031,7 +3031,7 @@ ) entry( - index=163, + index=161, label="NH2 + NH2 <=> H2NN(S) + H2", degeneracy=1, kinetics=ThirdBody( @@ -3048,7 +3048,7 @@ ) entry( - index=164, + index=162, label="NH2 + NH2 <=> NH3 + NH", degeneracy=1, kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), @@ -3070,7 +3070,7 @@ ) entry( - index = 165, + index = 163, label='NH3 + H <=> NH2 + H2', kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), T0=(1, 'K')), @@ -3095,7 +3095,7 @@ ) entry( - index = 166, + index = 164, label='NH3 + OH <=> NH2 + H2O ', kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), T0=(1, 'K')), @@ -3118,7 +3118,7 @@ ) entry( - index = 167, + index = 165, label = "NH3 + NO2 <=> NH2 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), @@ -3133,7 +3133,7 @@ ) entry( - index=168, + index=166, label="NH2 + HONO <=> NH3 + NO2", kinetics=Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -3161,7 +3161,7 @@ ) entry( - index = 169, + index = 167, label = "NH3 + NO3 <=> HNO3 + NH2", degeneracy = 1, kinetics = PDepArrhenius( @@ -3187,7 +3187,7 @@ ) entry( - index = 170, + index = 168, label = "HNO3 + NH2 <=> NH2O + HONO", degeneracy = 1, kinetics = PDepArrhenius( @@ -3212,7 +3212,7 @@ ) entry( - index = 171, + index = 169, label='NH2 + NO2 <=> N2O + H2O', kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2022]""", @@ -3236,7 +3236,7 @@ ) entry( - index = 172, + index = 170, label = 'NH2 + NO2 <=> NH2O + NO', kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), T0=(1, 'K')), @@ -3261,7 +3261,7 @@ ) entry( - index = 173, + index = 171, label = "NH2 + NO2 <=> HNNO + OH", degeneracy = 1, duplicate = True, @@ -3287,7 +3287,7 @@ ) entry( - index = 174, + index = 172, label = "NO2 <=> NO + O", degeneracy = 1, kinetics = Lindemann( @@ -3305,7 +3305,7 @@ ) entry( - index = 175, + index = 173, label = "NO2 + NO2 <=> NO + NO + O2", degeneracy = 1, kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), @@ -3319,7 +3319,7 @@ ) entry( - index = 176, + index = 174, label = "NO2 + NO2 <=> NO3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), @@ -3333,7 +3333,7 @@ ) entry( - index = 177, + index = 175, label = "HONO + NO2 <=> HNO3 + NO", degeneracy = 1, duplicate = True, @@ -3356,7 +3356,7 @@ ) entry( - index = 178, + index = 176, label = "HNO + NO2 <=> HONO + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'), @@ -3376,7 +3376,7 @@ ) entry( - index = 179, + index = 177, label = "N2O + H <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=1.835, Ea=(13492, 'cal/mol'), T0=(1, 'K')), @@ -3392,7 +3392,7 @@ ) entry( - index = 180, + index = 178, label = "N2O + CO <=> N2 + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), @@ -3406,7 +3406,7 @@ ) entry( - index = 181, + index = 179, label = "NO2 + HCO <=> CO + HONO", degeneracy = 1, kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -3420,7 +3420,7 @@ ) entry( - index = 182, + index = 180, label = "HONO + H <=> H2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), @@ -3435,7 +3435,7 @@ ) entry( - index = 183, + index = 181, label = "NO <=> N + O", degeneracy = 1, kinetics = ThirdBody( @@ -3452,7 +3452,7 @@ ) entry( - index = 184, + index = 182, label = "NO2 + HCO <=> H + CO2 + NO", degeneracy = 1, kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -3466,7 +3466,7 @@ ) entry( - index = 185, + index = 183, label = "HONO + H <=> OH + HNO", degeneracy = 1, kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), @@ -3480,7 +3480,7 @@ ) entry( - index = 186, + index = 184, label = "HONO + HONO <=> H2O + NO2 + NO", degeneracy = 1, kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), @@ -3494,7 +3494,7 @@ ) entry( - index = 187, + index = 185, label = "HNO3 + H <=> H2 + NO3", degeneracy = 1, kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3509,7 +3509,7 @@ ) entry( - index = 188, + index = 186, label = "HNO3 + H <=> OH + HONO", degeneracy = 1, kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3524,7 +3524,7 @@ ) entry( - index = 189, + index = 187, label = "HNO3 + H <=> H2O + NO2", degeneracy = 1, kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3538,7 +3538,7 @@ ) entry( - index=190, + index=188, label="HNNO2 <=> NO2 + NH", kinetics=Lindemann( arrheniusHigh=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), @@ -3558,7 +3558,7 @@ ) entry( - index=191, + index=189, label="HNNO2 <=> N2O + OH", kinetics=Lindemann( arrheniusHigh=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), @@ -3578,7 +3578,7 @@ ) entry( - index = 193, + index = 190, label = "NO2 + NH <=> HNO + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), @@ -3593,7 +3593,7 @@ ) entry( - index = 194, + index = 191, label = "HCO + HNO <=> CH2O + NO", degeneracy = 1, kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), @@ -3609,7 +3609,7 @@ ) entry( - index = 195, + index = 192, label = "HCO + HNO <=> NH2O + CO", degeneracy = 1, kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), @@ -3625,7 +3625,7 @@ ) entry( - index = 196, + index = 193, label = "HCO + HNO <=> HNOH + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), @@ -3646,7 +3646,7 @@ ) entry( - index = 197, + index = 194, label = "HCO + NO <=> HNO + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), @@ -3664,7 +3664,7 @@ ) entry( - index = 198, + index = 195, label = "NH3 + HNO3 <=> H2NNO2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), @@ -3679,7 +3679,7 @@ ) entry( - index = 199, + index = 196, label = "NH3 + HNO3 <=> H2NONO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.32e+01, 'cm^3/(mol*s)'), n=3.50, Ea=(44930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3693,7 +3693,7 @@ ) entry( - index = 200, + index = 197, label = "CH2O + NO2 <=> HCO + HONO", degeneracy = 3, kinetics = Arrhenius(A=(1.42e-07, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3710,7 +3710,7 @@ ) entry( - index = 201, + index = 198, label = "CH2O + NO2 <=> HCO + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.07e-01, 'cm^3/(mol*s)'), n=4.22, Ea=(19852, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3725,7 +3725,7 @@ ) entry( - index = 202, + index = 199, label = "HONO + O3 <=> HNO3 + O2", degeneracy = 1, duplicate = True, @@ -3746,7 +3746,7 @@ ) entry( - index = 203, + index = 200, label = "O3 <=> O2 + O", degeneracy = 1, kinetics = ThirdBody( @@ -3761,7 +3761,7 @@ ) entry( - index = 204, + index = 201, label = "HONO + NH3 <=> NH2NO + H2O", degeneracy = 1, duplicate = True, @@ -3782,7 +3782,7 @@ ) entry( - index = 205, + index = 202, label = "HNO3 + OH <=> H2O + NO3", degeneracy = 1, kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin=(750, 'K'), Tmax=(1500, 'K')), @@ -3798,7 +3798,7 @@ ) entry( - index = 206, + index = 203, label = "NO2 + OH <=> HNO3", kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), @@ -3816,7 +3816,7 @@ ) entry( - index = 2070, + index = 204, label = "NO2 + OH <=> HOONO", degeneracy = 1, kinetics = Lindemann( @@ -3833,7 +3833,7 @@ ) entry( - index = 208, + index = 205, label = "NO2 + OH <=> NO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(2.00e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(3000, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -3855,7 +3855,7 @@ ) entry( - index = 209, + index = 206, label = "NO2 + CO <=> NO + CO2", degeneracy = 1, kinetics = Arrhenius(A=(8.91e+13, 'cm^3/(mol*s)'), n=0, Ea=(67200, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), @@ -3869,7 +3869,7 @@ ) entry( - index = 210, + index = 207, label = "HNCO + O <=> NCO + OH", degeneracy = 1, kinetics = Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')), @@ -3882,7 +3882,7 @@ ) entry( - index = 211, + index = 208, label = "NH + O2 <=> NO + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), @@ -3905,7 +3905,7 @@ ) entry( - index = 212, + index = 209, label = "N2O5 + H2O <=> HNO3 + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), @@ -3920,7 +3920,7 @@ ) entry( - index = 213, + index = 210, label = "CN + OH <=> NCO + H", degeneracy = 1, kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1250, 'K'), Tmax=(1863, 'K')), @@ -3935,7 +3935,7 @@ ) entry( - index = 214, + index = 211, label = "HCN + O <=> NH + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+08, 'cm^3/(mol*s)'), n=1.21, Ea=(7650, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -3949,7 +3949,7 @@ ) entry( - index = 215, + index = 212, label = "HCN + H <=> CN + H2", degeneracy = 1, kinetics = Arrhenius(A=(2.09e+09, 'cm^3/(mol*s)'), n=1.92, Ea=(26229, 'cal/mol'), T0=(1, 'K')), @@ -3964,7 +3964,7 @@ ) entry( - index = 216, + index = 213, label = "HCN + OH <=> CN + H2O", degeneracy = 1, kinetics = Arrhenius(A=(7.69e+03, 'cm^3/(mol*s)'), n=2.78, Ea=(13054, 'cal/mol'), T0=(1, 'K')), @@ -3979,7 +3979,7 @@ ) entry( - index = 217, + index = 214, label = "HCN + HO2 <=> CN + H2O2", degeneracy = 1, kinetics = Arrhenius(A=(4.61e+04, 'cm^3/(mol*s)'), n=2.54, Ea=(41604, 'cal/mol'), T0=(1, 'K')), @@ -3991,7 +3991,7 @@ ) entry( - index = 218, + index = 215, label = "HCN + O2 <=> CN + HO2", degeneracy = 1, kinetics = Arrhenius(A=(4.56e+08, 'cm^3/(mol*s)'), n=2.29, Ea=(88454, 'cal/mol'), T0=(1, 'K')), @@ -4003,7 +4003,7 @@ ) entry( - index = 220, + index = 216, label = "HNCO + OH <=> NCO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.15e+00, 'cm^3/(mol*s)'), n=3.64, Ea=(1182, 'cal/mol'), T0=(1, 'K')), @@ -4016,7 +4016,7 @@ ) entry( - index = 221, + index = 217, label = "HCN + OH <=> H + NCOH", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+04, 'cm^3/(mol*s)'), n=2.45, Ea=(12120, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4030,7 +4030,7 @@ ) entry( - index = 222, + index = 218, label = "HCN + OH <=> NH2 + CO", degeneracy = 1, kinetics = Arrhenius(A=(7.83e-04, 'cm^3/(mol*s)'), n=4.00, Ea=(4000, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -4046,7 +4046,7 @@ ) entry( - index = 223, + index = 219, label = "HCN + OH <=> H + HNCO", degeneracy = 1, kinetics = Arrhenius(A=(5.6e-06, 'cm^3/(mol*s)'), n=4.71, Ea=(-493, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4060,7 +4060,7 @@ ) entry( - index = 224, + index = 220, label = "HCN + O <=> CN + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.57e+08, 'cm^3/(mol*s)'), n=1.82, Ea=(27825, 'cal/mol'), T0=(1, 'K')), @@ -4073,7 +4073,7 @@ ) entry( - index = 225, + index = 221, label = "HCN <=> HNC", kinetics = Arrhenius(A=(8.98e+10, 's^-1'), n=0.92, Ea=(42512, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Sarathy2020]""", @@ -4085,7 +4085,7 @@ ) entry( - index = 226, + index = 222, label = "CH4 + NO2 <=> HONO + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(32450, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4104,7 +4104,7 @@ ) entry( - index = 227, + index = 223, label = "CH4 + NO2 <=> HNO2 + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.985e+13, 'cm^3/(mol*s)'), n=0, Ea=(36685, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4122,7 +4122,7 @@ ) entry( - index = 228, + index = 224, label = "C2H5ONO <=> CH3CHO + HNO", degeneracy = 1, kinetics = Arrhenius(A=(9.85e+15, 's^-1'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), @@ -4138,7 +4138,6 @@ The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library: entry( - index = 669, label = "CH3CH2O + NO <=> CH3CH2ONO", degeneracy = 1, kinetics = Troe( @@ -4166,7 +4165,7 @@ ) entry( - index = 229, + index = 225, label = "HCCO + NO <=> HCNO + CO", degeneracy = 1, kinetics = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)','+|-',1.2e+12), n=0, Ea=(636, 'cal/mol','+|-',60), @@ -4181,7 +4180,7 @@ ) entry( - index = 230, + index = 226, label = "HCCO + NO <=> HCN + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3.45e+17, 'cm^3/(mol*s)','*|/',1.56), n=-1.65, Ea=(782, 'cal/mol','+|-',75), @@ -4198,7 +4197,7 @@ ) entry( - index = 231, + index = 227, label = "C3H8 + NO2 <=> iC3H7 + HONO", degeneracy = 2, kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), @@ -4213,7 +4212,7 @@ ) entry( - index = 232, + index = 228, label = "C3H8 + NO2 <=> iC3H7 + HNO2", degeneracy = 2, kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), @@ -4227,7 +4226,7 @@ ) entry( - index = 233, + index = 229, label = "tC4H10 + NO2 <=> tC4H9 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), @@ -4242,7 +4241,7 @@ ) entry( - index = 234, + index = 230, label = "tC4H10 + NO2 <=> tC4H9 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), @@ -4256,7 +4255,7 @@ ) entry( - index = 235, + index = 231, label = "C6H6 + NO2 <=> C6H5 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), @@ -4271,7 +4270,7 @@ ) entry( - index = 236, + index = 232, label = "C6H6 + NO2 <=> C6H5 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), @@ -4285,7 +4284,7 @@ ) entry( - index = 237, + index = 233, label = 'N2H4 + NH <=> N2H3 + NH2', elementary_high_p = True, kinetics = Arrhenius(A=(6.09e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'), @@ -4302,7 +4301,7 @@ ) entry( - index = 238, + index = 234, label = 'N2H4 + H2NN(S) <=> N4', elementary_high_p = True, kinetics = Arrhenius(A=(4.73e-01, 'cm^3/(mol*s)'), n=3.55, Ea=(50.6, 'kJ/mol'), @@ -4318,7 +4317,7 @@ ) entry( - index = 239, + index = 235, label = 'N2H4 + H2NN(S) <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(2.29e+00, 'cm^3/(mol*s)'), n=2.96, Ea=(55.4, 'kJ/mol'), @@ -4334,7 +4333,7 @@ ) entry( - index = 240, + index = 236, label = 'N4 <=> NH3 + NH2NHN', elementary_high_p = True, kinetics = Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'), @@ -4351,7 +4350,7 @@ ) entry( - index = 241, + index = 237, label = 'N4c23 <=> NH3 + NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'), @@ -4368,7 +4367,7 @@ ) entry( - index = 242, + index = 238, label = 'N2H3 + N2H3 <=> N2H4 + H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1.11e-01, 'cm^3/(mol*s)'), n=3.21, Ea=(-1.5, 'kJ/mol'), @@ -4384,7 +4383,7 @@ ) entry( - index = 243, + index = 239, label = 'NH2NHN <=> NH3 + N2', elementary_high_p = True, allow_max_rate_violation=True, @@ -4402,7 +4401,7 @@ ) entry( - index = 244, + index = 240, label = 'NH2NNH <=> NH3 + N2', elementary_high_p = True, kinetics = Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'), @@ -4419,7 +4418,7 @@ ) entry( - index = 245, + index = 241, label = 'N3 <=> H2NN(S) + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=1.14, Ea=(177.1, 'kJ/mol'), @@ -4436,7 +4435,7 @@ ) entry( - index = 246, + index = 242, label = 'NH2NHN <=> NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'), @@ -4452,7 +4451,7 @@ ) entry( - index = 247, + index = 243, label = 'N3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'), @@ -4469,7 +4468,7 @@ ) entry( - index = 248, + index = 244, label = 'N3c <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'), @@ -4485,7 +4484,7 @@ ) entry( - index = 249, + index = 245, label = 'N3 <=> N3c', elementary_high_p = True, kinetics = Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'), @@ -4501,7 +4500,7 @@ ) entry( - index = 250, + index = 246, label = 'N4 <=> NH2NNH + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(7.70e+10, 's^-1'), n=0.84, Ea=(214.1, 'kJ/mol'), @@ -4518,7 +4517,7 @@ ) entry( - index = 251, + index = 247, label = 'H2NN(T) <=> H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -4530,7 +4529,7 @@ ) entry( - index = 252, + index = 248, label = 'H2NN(S) <=> N2H2', elementary_high_p = True, kinetics = Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'), @@ -4545,7 +4544,7 @@ ) entry( - index = 253, + index = 249, label = 'N4c12 <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'), @@ -4561,7 +4560,7 @@ ) entry( - index = 254, + index = 250, label = 'N4 <=> N4c12', elementary_high_p = True, kinetics = Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'), @@ -4577,7 +4576,7 @@ ) entry( - index = 255, + index = 251, label = 'NH2NNH <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'), @@ -4593,7 +4592,7 @@ ) entry( - index = 256, + index = 252, label = 'cN3H3 <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'), @@ -4609,7 +4608,7 @@ ) entry( - index=257, + index=253, label='N2H4 <=> NH3NH', elementary_high_p=True, kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), @@ -4624,7 +4623,7 @@ ) entry( - index=258, + index=254, label='N2H4 <=> H2NN(S) + H2', elementary_high_p=True, kinetics=Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), @@ -4638,7 +4637,7 @@ ) entry( - index=259, + index=255, label='N2H4 <=> N2H2 + H2', elementary_high_p=True, kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), @@ -4656,7 +4655,7 @@ ) entry( - index=260, + index=256, label="N2H4 + NH2 <=> N2H3 + NH3", degeneracy=1, kinetics=Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')), @@ -4669,7 +4668,7 @@ ) entry( - index=261, + index=257, label="N2H4 + H <=> NH3 + NH2", degeneracy=1, kinetics=Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')), @@ -4682,7 +4681,7 @@ ) entry( - index=262, + index=258, label='NH3NH <=> NH3 + NH', elementary_high_p=True, kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), @@ -4696,7 +4695,7 @@ ) entry( - index = 263, + index = 259, label = 'NH3NH <=> N2H2 + H2', elementary_high_p = True, kinetics = Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'), @@ -4714,7 +4713,7 @@ ) entry( - index = 264, + index = 260, label = 'NH3NH <=> N2H3 + H', elementary_high_p = True, kinetics = Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'), @@ -4728,7 +4727,7 @@ ) entry( - index = 265, + index = 261, label = 'N2H2 + H2 <=> N2 + H2 + H2', kinetics = Arrhenius(A=(3.22e+6, 'cm^3/(mol*s)'), n=1.80, Ea=(21.4, 'kcal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -4742,7 +4741,7 @@ ) entry( - index = 266, + index = 262, label = 'NH3NH + H2 <=> NH3 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(9.03e+5, 'cm^3/(mol*s)'), n=2.59, Ea=(22.9, 'kcal/mol'), @@ -4756,7 +4755,7 @@ ) entry( - index = 267, + index = 263, label = 'NH2 + N2H2(T) <=> NH + N2H3', elementary_high_p = True, kinetics = Arrhenius(A=(4.22e-02, 'cm^3/(mol*s)'), n=4.05, Ea=(52.1, 'kJ/mol'), @@ -4772,7 +4771,7 @@ ) entry( - index = 268, + index = 264, label = 'H2NN(S) + NH3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(2.07e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(31.1, 'kJ/mol'), @@ -4788,7 +4787,7 @@ ) entry( - index = 269, + index = 265, label = 'H2NN(S) + O <=> NH2 + NO', kinetics = Arrhenius(A=(3.2e+09, 'cm^3/(mol*s)'), n=1.03, Ea=(684.38, 'cal/mol'), T0=(1, 'K')), @@ -4803,7 +4802,7 @@ ) entry( - index = 270, + index = 266, label = 'H2NN(S) + O <=> OH + NNH', kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(226.45, 'cal/mol'), T0=(1, 'K')), @@ -4818,7 +4817,7 @@ ) entry( - index = 271, + index = 267, label = 'NH2 + HO2 <=> HNO + H2O', kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -4837,7 +4836,7 @@ ) entry( - index = 273, + index = 268, label = 'NH2O + O2 <=> HNO(T) + HO2', duplicate = True, kinetics = Arrhenius(A=(4.429e+03, 'cm^3/(mol*s)'), n=2.578, Ea=(29877, 'cal/mol'), @@ -4851,7 +4850,7 @@ ) entry( - index = 274, + index = 269, label = 'NH2 + HO2 <=> NH3 + O2', kinetics=MultiArrhenius( arrhenius=[ @@ -4875,7 +4874,7 @@ ) entry( - index = 275, + index = 270, label = 'NH2 + HO2 <=> NH2O + OH', kinetics = Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-1428, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -4894,7 +4893,7 @@ ) entry( - index = 276, + index = 271, label = 'NH2 + HO2 <=> NH3 + O2(S)', duplicate=True, kinetics = Arrhenius(A=(2.851e+01, 'cm^3/(mol*s)'), n=2.937, Ea=(1241, 'cal/mol'), @@ -4908,7 +4907,7 @@ ) entry( - index = 277, + index = 272, label = 'NO + HO2 <=> HNO3', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'), @@ -4925,7 +4924,7 @@ ) entry( - index = 278, + index = 273, label = 'NO + HO2 <=> HOONO', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-198.7, 'cal/mol'), @@ -4942,7 +4941,7 @@ ) entry( - index = 279, + index = 274, label = 'CH3NHNH2 + H <=> CH3NHNH + H2', kinetics = Arrhenius(A=(1.080e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1182, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4955,7 +4954,7 @@ ) entry( - index = 280, + index = 275, label = 'CH3NHNH2 + H <=> CH3NNH2 + H2', kinetics = Arrhenius(A=(7.270e+06, 'cm^3/(mol*s)'), n=2.030, Ea=(858.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4968,7 +4967,7 @@ ) entry( - index = 281, + index = 276, label = 'CH3NHNH2 + H <=> CH2NHNH2 + H2', kinetics = Arrhenius(A=(1.170e+04, 'cm^3/(mol*s)'), n=3.080, Ea=(1605, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4981,7 +4980,7 @@ ) entry( - index = 282, + index = 277, label = 'CH3NHNH2 + NH2 <=> CH3NHNH + NH3', kinetics = Arrhenius(A=(1.402e+03, 'cm^3/(mol*s)'), n=2.741, Ea=(1030, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4994,7 +4993,7 @@ ) entry( - index = 283, + index = 278, label = 'CH3NHNH2 + NH2 <=> CH3NNH2 + NH3', kinetics = Arrhenius(A=(3.092e+02, 'cm^3/(mol*s)'), n=2.884, Ea=(688, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5007,7 +5006,7 @@ ) entry( - index = 284, + index = 279, label = 'CH3NHNH2 + NH2 <=> CH2NHNH2 + NH3', kinetics = Arrhenius(A=(2.805e-02, 'cm^3/(mol*s)'), n=4.083, Ea=(1724, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5020,7 +5019,7 @@ ) entry( - index = 285, + index = 280, label = 'CH3NHNH2 + CH3 <=> CH3NHNH + CH4', kinetics = Arrhenius(A=(1.180e+01, 'cm^3/(mol*s)'), n=3.550, Ea=(3542.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5033,7 +5032,7 @@ ) entry( - index = 286, + index = 281, label = 'CH3NHNH2 + CH3 <=> CH3NNH2 + CH4', kinetics = Arrhenius(A=(9.480e+00, 'cm^3/(mol*s)'), n=3.390, Ea=(8824.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5046,7 +5045,7 @@ ) entry( - index = 287, + index = 282, label = 'CH3NHNH2 + CH3 <=> CH2NHNH2 + CH4', kinetics = Arrhenius(A=(4.300e-02, 'cm^3/(mol*s)'), n=4.320, Ea=(5814.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5059,7 +5058,7 @@ ) entry( - index = 288, + index = 283, label = 'CH3NHNH2 + NH <=> CH3NHNH + NH2', kinetics = Arrhenius(A=(9.556e+01, 'cm^3/(mol*s)'), n=3.278, Ea=(3688.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5072,7 +5071,7 @@ ) entry( - index = 289, + index = 284, label = 'CH3NHNH2 + NH <=> CH3NNH2 + NH2', kinetics = Arrhenius(A=(4.096e+00, 'cm^3/(mol*s)'), n=3.630, Ea=(1941, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5085,7 +5084,7 @@ ) entry( - index = 290, + index = 285, label = 'CH3NHNH2 + NH <=> CH2NHNH2 + NH2', kinetics = Arrhenius(A=(4.340e-01, 'cm^3/(mol*s)'), n=4.161, Ea=(6582.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5098,7 +5097,7 @@ ) entry( - index = 291, + index = 286, label = 'CH3NHNH2 <=> CH3NH + NH2', kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.413e+25, 's^-1'), n=-3.151, Ea=(64498.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5113,7 +5112,7 @@ ) entry( - index = 292, + index = 287, label = 'CH3NNH + H <=> CH3NN + H2', kinetics = Arrhenius(A=(7.570e+07, 'cm^3/(mol*s)'), n=1.815, Ea=(707.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5126,7 +5125,7 @@ ) entry( - index = 293, + index = 288, label = 'CH3NNH + CH3 <=> CH3NN + CH4', kinetics = Arrhenius(A=(4.402e+02, 'cm^3/(mol*s)'), n=3.139, Ea=(-415.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5139,7 +5138,7 @@ ) entry( - index = 294, + index = 289, label = 'CH3NNH + NH2 <=> CH3NN + NH3', kinetics = Arrhenius(A=(2.338e+02, 'cm^3/(mol*s)'), n=2.945, Ea=(-4162.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5152,7 +5151,7 @@ ) entry( - index = 295, + index = 290, label = 'CH3NNH + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(5.320e+03, 'cm^3/(mol*s)'), n=3.162, Ea=(9821.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5165,7 +5164,7 @@ ) entry( - index = 296, + index = 291, label = 'CH3NNH + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(4.736e-02, 'cm^3/(mol*s)'), n=4.243, Ea=(13944, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5178,7 +5177,7 @@ ) entry( - index = 297, + index = 292, label = 'CH3NNH + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(1.581e-02, 'cm^3/(mol*s)'), n=4.296, Ea=(9291.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5191,7 +5190,7 @@ ) entry( - index = 298, + index = 293, label = 'CH2NNH2 + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(2.713e+04, 'cm^3/(mol*s)'), n=2.751, Ea=(2485.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5204,7 +5203,7 @@ ) entry( - index = 299, + index = 294, label = 'CH2NNH2 + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(1.715e-03, 'cm^3/(mol*s)'), n=4.415, Ea=(3546.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5217,7 +5216,7 @@ ) entry( - index = 300, + index = 295, label = 'CH2NNH2 + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(3.809e-01, 'cm^3/(mol*s)'), n=3.704, Ea=(-263.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5230,7 +5229,7 @@ ) entry( - index = 301, + index = 296, label = 'CH2NNH2 + H <=> CHNNH2 + H2', kinetics = Arrhenius(A=(8.712e+02, 'cm^3/(mol*s)'), n=3.417, Ea=(5302.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5243,7 +5242,7 @@ ) entry( - index = 302, + index = 297, label = 'CH2NNH2 + CH3 <=> CHNNH2 + CH4', kinetics = Arrhenius(A=(1.492e+00, 'cm^3/(mol*s)'), n=3.649, Ea=(8270.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5256,7 +5255,7 @@ ) entry( - index = 303, + index = 298, label = 'CH2NNH2 + NH2 <=> CHNNH2 + NH3', kinetics = Arrhenius(A=(2.686e-04, 'cm^3/(mol*s)'), n=4.531, Ea=(2242.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5269,7 +5268,7 @@ ) entry( - index = 304, + index = 299, label = 'CH3NH <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.236e+04, 's^-1'), n=3.022, Ea=(31798.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5284,7 +5283,7 @@ ) entry( - index = 305, + index = 300, label = 'CH2NH2 <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.920e+04, 's^-1'), n=2.555, Ea=(38704.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5299,7 +5298,7 @@ ) entry( - index = 306, + index = 301, label = 'CH3NH <=> CH2NH2', kinetics = PDepArrhenius( pressures = ([0.001, 0.010, 0.100, 1.000, 10.00, 100.0], 'atm'), @@ -5321,7 +5320,7 @@ ) # entry( -# index = 307, +# index = 302, # label = 'CH2NH + H <=> H2CN + H2', # kinetics = Arrhenius(A=(2.400e+08, 'cm^3/(mol*s)'), n=2.445, Ea=(1534, 'cal/mol'), # T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5336,7 +5335,7 @@ # ) entry( - index = 308, + index = 303, label = 'CH2NH + H <=> CHNH + H2', kinetics = Arrhenius(A=(3.679e+04, 'cm^3/(mol*s)'), n=2.738, Ea=(3760.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5349,7 +5348,7 @@ ) entry( - index = 309, + index = 304, label = 'N2H3 <=> N2H2 + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5365,7 +5364,7 @@ ) entry( - index = 310, + index = 305, label = 'N2H3 + H <=> N2H2 + H2', kinetics = Arrhenius(A=(7.476e+03, 'cm^3/(mol*s)'), n=2.796, Ea=(4684.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5378,7 +5377,7 @@ ) entry( - index = 311, + index = 306, label = 'N2H3 + H <=> H2NN(S) + H2', kinetics = Arrhenius(A=(6.243e+06, 'cm^3/(mol*s)'), n=1.890, Ea=(246.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5391,7 +5390,7 @@ ) entry( - index = 312, + index = 307, label = 'N2H3 + CH3 <=> N2H2 + CH4', kinetics = Arrhenius(A=(1.395e+01, 'cm^3/(mol*s)'), n=3.290, Ea=(505.7, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5404,7 +5403,7 @@ ) entry( - index = 313, + index = 308, label = 'N2H3 + CH3 <=> H2NN(S) + CH4', kinetics = Arrhenius(A=(4.065e+01, 'cm^3/(mol*s)'), n=3.045, Ea=(1859, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5417,7 +5416,7 @@ ) entry( - index = 314, + index = 309, label = 'N2H3 + NH2 <=> N2H2 + NH3', kinetics = Arrhenius(A=(6.075e-01, 'cm^3/(mol*s)'), n=3.574, Ea=(1194, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5430,7 +5429,7 @@ ) entry( - index = 315, + index = 310, label = 'N2H3 + NH2 <=> H2NN(S) + NH3', kinetics = Arrhenius(A=(1.111e+01, 'cm^3/(mol*s)'), n=3.080, Ea=(211.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5443,7 +5442,7 @@ ) entry( - index = 316, + index = 311, label = 'N2H2 + H <=> NNH + H2', kinetics = Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Sarathy2020]""", @@ -5458,7 +5457,7 @@ ) entry( - index = 317, + index = 312, label = 'N2H2 + CH3 <=> NNH + CH4', kinetics = Arrhenius(A=(1.855e+03, 'cm^3/(mol*s)'), n=3.045, Ea=(904.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5471,7 +5470,7 @@ ) entry( - index = 318, + index = 313, label = 'N2H2 + NH2 <=> NNH + NH3', kinetics = Arrhenius(A=(2.711e+05, 'cm^3/(mol*s)'), n=2.226, Ea=(-1034, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5484,7 +5483,7 @@ ) entry( - index = 319, + index = 314, label = 'CH4 + NH2 <=> CH3 + NH3', kinetics = Arrhenius(A=(1.402e+00, 'cm^3/(mol*s)'), n=3.793, Ea=(7961.5, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5502,7 +5501,7 @@ ) entry( - index = 320, + index = 315, label = 'C2H6 + NH2 <=> C2H5 + NH3', kinetics = Arrhenius(A=(1.405e+01, 'cm^3/(mol*s)'), n=3.619, Ea=(5816.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5515,7 +5514,7 @@ ) entry( - index=321, + index=316, label='HNO2 <=> HONO', kinetics = PDepArrhenius( pressures=([1.000E-01, 2.154E-01, 4.641E-01, 1.000E+00, 2.154E+00, @@ -5541,7 +5540,7 @@ ) entry( - index=322, + index=317, label='NH2O + OH <=> HNO + H2O', kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-464, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -5559,7 +5558,7 @@ ) entry( - index=323, + index=318, label='NH2O + OH <=> NH2OOH', kinetics=PDepArrhenius( pressures=([0.1, 1, 10, 100, 300], 'bar'), @@ -5579,7 +5578,7 @@ ) entry( - index=324, + index=319, label='NO + OH <=> HONO', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0.3, Ea=(0.0, 'cal/mol'), T0=(1, 'K')), @@ -5594,7 +5593,7 @@ ) entry( - index=327, + index=320, label="NO + H <=> HNO", degeneracy=1, elementary_high_p=True, @@ -5611,7 +5610,7 @@ ) entry( - index=328, + index=321, label='NO2 + H <=> NO + OH', kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2022]""", @@ -5622,7 +5621,7 @@ ) entry( - index=329, + index=322, label='N + HO2 <=> O2 + NH', kinetics=Arrhenius(A=(27.7894, 'cm^3/(mol*s)'), n=3.47248, Ea=(5.49367, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5635,7 +5634,7 @@ ) entry( - index=330, + index=323, label='HO2 + NH <=> N + H2O2', kinetics=Arrhenius(A=(0.211726, 'cm^3/(mol*s)'), n=4.02063, Ea=(15.4615, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5648,7 +5647,7 @@ ) entry( - index=331, + index=324, label='N + HNO2 <=> NO2 + NH', kinetics=Arrhenius(A=(0.0284234, 'cm^3/(mol*s)'), n=4.42306, Ea=(13.72, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5661,7 +5660,7 @@ ) entry( - index=332, + index=325, label='N + HNO <=> NO + NH', kinetics=Arrhenius(A=(9.14196e+06, 'cm^3/(mol*s)'), n=2.17825, Ea=(7.62254, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5674,7 +5673,7 @@ ) entry( - index=333, + index=326, label='N + N2H2 <=> NH + NNH', kinetics=Arrhenius(A=(2.18748, 'cm^3/(mol*s)'), n=3.96904, Ea=(16.2408, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5687,7 +5686,7 @@ ) entry( - index=334, + index=327, label='N + NH2OH <=> NH + NH2O', kinetics=Arrhenius(A=(4.47106e-05, 'cm^3/(mol*s)'), n=5.05219, Ea=(28.4545, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5700,7 +5699,7 @@ ) entry( - index=335, + index=328, label='NH + HNNO <=> N + NH2NO', kinetics=Arrhenius(A=(4.6901e-38, 'cm^3/(mol*s)'), n=14.1294, Ea=(4.17644, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5713,7 +5712,7 @@ ) entry( - index=336, + index=329, label='N + HNOH <=> NH + HNO', kinetics=Arrhenius(A=(30.8138, 'cm^3/(mol*s)'), n=3.39795, Ea=(22.6251, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5726,7 +5725,7 @@ ) entry( - index=337, + index=330, label='NH + HNOH <=> NH2OH + N', kinetics=Arrhenius(A=(2.85669e-06, 'cm^3/(mol*s)'), n=5.32063, Ea=(14.7829, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5739,7 +5738,7 @@ ) entry( - index=338, + index=331, label='N2H3 + NH <=> N2H4 + N', kinetics=Arrhenius(A=(0.000418231, 'cm^3/(mol*s)'), n=4.35534, Ea=(22.4657, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5752,7 +5751,7 @@ ) entry( - index=339, + index=332, label='H2NN(T) + NH <=> N2H3 + N', kinetics=Arrhenius(A=(0.015648, 'cm^3/(mol*s)'), n=4.16309, Ea=(11.1711, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5765,7 +5764,7 @@ ) entry( - index=340, + index=333, label='N + NH3O <=> NH + NH2O', kinetics=Arrhenius(A=(93489,'cm^3/(mol*s)'), n=2.70273, Ea=(6.99122,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5778,7 +5777,7 @@ ) entry( - index=341, + index=334, label='NH + O2 <=> O + HNO', kinetics=Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), @@ -5792,7 +5791,7 @@ ) entry( - index=342, + index=335, label='NH + HO2 <=> NH2 + O2', duplicate = True, kinetics=MultiArrhenius( @@ -5814,7 +5813,7 @@ ) entry( - index=343, + index=336, label='NH + H2O2 <=> HO2 + NH2', kinetics=Arrhenius(A=(0.000171391, 'cm^3/(mol*s)'), n=4.92081, Ea=(14.0127, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5827,7 +5826,7 @@ ) entry( - index=344, + index=337, label='NH + HNO2 <=> NO2 + NH2', kinetics=Arrhenius(A=(73.1449, 'cm^3/(mol*s)'), n=3.4912, Ea=(-2.15416, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5840,7 +5839,7 @@ ) entry( - index=345, + index=338, label='NH2O + NH <=> HNO + NH2', kinetics=Arrhenius(A=(4251.49, 'cm^3/(mol*s)'), n=2.55939, Ea=(3.73373, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5853,7 +5852,7 @@ ) entry( - index=346, + index=339, label='NH + HNOH <=> HNO + NH2', kinetics=Arrhenius(A=(218124, 'cm^3/(mol*s)'), n=2.23762, Ea=(10.844, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5866,7 +5865,7 @@ ) entry( - index=347, + index=340, label='NH + N2H3 <=> NH2 + H2NN(T)', kinetics=Arrhenius(A=(0.154773, 'cm^3/(mol*s)'), n=3.93965, Ea=(7.28875, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5880,7 +5879,7 @@ ) entry( - index=348, + index=341, label='NH + HO2 <=> O2 + NH2', duplicate=True, kinetics=MultiArrhenius( @@ -5902,7 +5901,7 @@ ) entry( - index=349, + index=342, label='HNNO + NH2 <=> NH + NH2NO', kinetics=Arrhenius(A=(1.27732e-07, 'cm^3/(mol*s)'), n=5.52596, Ea=(42.4149, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5915,7 +5914,7 @@ ) entry( - index=350, + index=343, label='HO2 + NH3 <=> H2O2 + NH2', kinetics=Arrhenius(A=(0.132333, 'cm^3/(mol*s)'), n=4.13768, Ea=(77.0269, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5928,7 +5927,7 @@ ) entry( - index=351, + index=344, label='N2H3 + H <=> H2NN(T) + H2', kinetics=Arrhenius(A=(4.33362e+07, 'cm^3/(mol*s)'), n=1.78415, Ea=(3.69912, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5941,7 +5940,7 @@ ) entry( - index=352, + index=345, label='HO2 + N2H3 <=> H2O2 + H2NN(T)', kinetics=Arrhenius(A=(0.00201841, 'cm^3/(mol*s)'), n=4.04044, Ea=(12.2982, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5954,7 +5953,7 @@ ) entry( - index=353, + index=346, label='HO2 + N2H4 <=> H2O2 + N2H3', kinetics=Arrhenius(A=(0.00431241, 'cm^3/(mol*s)'), n=4.18584, Ea=(8.85035, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5967,7 +5966,7 @@ ) entry( - index=354, + index=347, label='HNOH + N2H3 <=> N2H4 + HNO', kinetics=Arrhenius(A=(3.63865, 'cm^3/(mol*s)'), n=3.21359, Ea=(-2.75823, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5980,7 +5979,7 @@ ) entry( - index=355, + index=348, label='NNH + N2H4 <=> N2H2 + N2H3', kinetics=Arrhenius(A=(8.90238e-06, 'cm^3/(mol*s)'), n=5.00138, Ea=(85.1537, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -5993,7 +5992,7 @@ ) entry( - index=356, + index=349, label='HNOH + N2H4 <=> NH2OH + N2H3', kinetics=Arrhenius(A=(1.16857e-06, 'cm^3/(mol*s)'), n=4.9734, Ea=(20.0134, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6006,7 +6005,7 @@ ) entry( - index=357, + index=350, label='HNNO + N2H4 <=> NH2NO + N2H3', kinetics=Arrhenius(A=(0.946419, 'cm^3/(mol*s)'), n=3.53388, Ea=(35.23, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6019,7 +6018,7 @@ ) entry( - index=358, + index=351, label='NH2OH + N2H3 <=> NH2O + N2H4', kinetics=Arrhenius(A=(0.284206, 'cm^3/(mol*s)'), n=3.40875, Ea=(35.7095, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6032,7 +6031,7 @@ ) entry( - index=359, + index=352, label='H2NN(T) + NH2OH <=> NH2O + N2H3', kinetics=Arrhenius(A=(0.0436834, 'cm^3/(mol*s)'), n=3.62578, Ea=(0.357605, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6045,7 +6044,7 @@ ) entry( - index=360, + index=353, label='H2NN(T) + NH2OH <=> HNOH + N2H3', kinetics=Arrhenius(A=(0.00222861, 'cm^3/(mol*s)'), n=4.08146, Ea=(10.7837, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6058,7 +6057,7 @@ ) entry( - index=361, + index=354, label='H2NN(T) + NH2NO <=> HNNO + N2H3', kinetics=Arrhenius(A=(1.98585e-12, 'cm^3/(mol*s)'), n=6.64611, Ea=(4.94275, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6071,7 +6070,7 @@ ) entry( - index=362, + index=355, label='HNO + NNH <=> NO + N2H2', kinetics=Arrhenius(A=(6.14893e-05,'cm^3/(mol*s)'), n=4.69717, Ea=(15.0533,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6084,7 +6083,7 @@ ) entry( - index=363, + index=356, label='HNO + NH2O <=> NO + NH2OH', kinetics=Arrhenius(A=(2.05244, 'cm^3/(mol*s)'), n=3.41689, Ea=(-3.88395, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6097,7 +6096,7 @@ ) entry( - index=364, + index=357, label='HNO + HNOH <=> NO + NH2OH', kinetics=Arrhenius(A=(0.156126, 'cm^3/(mol*s)'), n=3.85677, Ea=(-7.82899, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6110,7 +6109,7 @@ ) entry( - index=365, + index=358, label='HNO + NH2O <=> NO + NH3O', kinetics=Arrhenius(A=(0.000260618, 'cm^3/(mol*s)'), n=4.2297, Ea=(29.7365, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6123,7 +6122,7 @@ ) entry( - index=366, + index=359, label='HNO + HNNO <=> NO + NH2NO', kinetics=Arrhenius(A=(515.701, 'cm^3/(mol*s)'), n=3.01312, Ea=(25.5287, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6136,7 +6135,7 @@ ) entry( - index=367, + index=360, label='HNO + NO2 <=> NO + HNO2', kinetics=Arrhenius(A=(175.432, 'cm^3/(mol*s)'), n=3.22162, Ea=(31.3428, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6149,7 +6148,7 @@ ) entry( - index=368, + index=361, label='NH2O + NO <=> HNO + HNO', kinetics=Arrhenius(A=(0.0176994, 'cm^3/(mol*s)'), n=4.03806, Ea=(84.6598, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6163,7 +6162,7 @@ ) entry( - index=369, + index=362, label='NO2 + N2H2 <=> HNO2 + NNH', kinetics=Arrhenius(A=(0.000226061, 'cm^3/(mol*s)'), n=4.91241, Ea=(18.8216, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6176,7 +6175,7 @@ ) entry( - index=370, + index=363, label='NO2 + HNO2 <=> NO2 + HONO', kinetics=Arrhenius(A=(1.74489e-21, 'cm^3/(mol*s)'), n=9.44235, Ea=(70.3648, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6189,7 +6188,7 @@ ) entry( - index=371, + index=364, label='NO2 + NH3O <=> HNO2 + NH2O', kinetics=Arrhenius(A=(159.337, 'cm^3/(mol*s)'), n=3.29524, Ea=(19.5154, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6202,7 +6201,7 @@ ) entry( - index=372, + index=365, label='HONO + H2NN(T) <=> NO2 + N2H3', kinetics=Arrhenius(A=(0.00955069, 'cm^3/(mol*s)'), n=4.02649, Ea=(12.2148, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6215,7 +6214,7 @@ ) entry( - index=373, + index=366, label='HO2 + HONO <=> NO2 + H2O2', kinetics=Arrhenius(A=(4.05386e-06, 'cm^3/(mol*s)'), n=5.04565, Ea=(38.7712, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6228,7 +6227,7 @@ ) entry( - index=374, + index=367, label='HNO2 + HO2 <=> NO2 + H2O2', kinetics=Arrhenius(A=(0.00213862, 'cm^3/(mol*s)'), n=4.53665, Ea=(0.871945, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6241,7 +6240,7 @@ ) entry( - index=375, + index=368, label='HONO + HNOH <=> NO2 + NH2OH', kinetics=Arrhenius(A=(2731.65, 'cm^3/(mol*s)'), n=2.31076, Ea=(18.3768, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6254,7 +6253,7 @@ ) entry( - index=376, + index=369, label='HNO2 + NH2O <=> NO2 + NH2OH', kinetics=Arrhenius(A=(4.95354e-05, 'cm^3/(mol*s)'), n=4.886, Ea=(5.21725, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6267,7 +6266,7 @@ ) entry( - index=377, + index=370, label='HNO2 + HNNO <=> NO2 + NH2NO', kinetics=Arrhenius(A=(6.49987e-13, 'cm^3/(mol*s)'), n=7.22365, Ea=(49.3044, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6280,7 +6279,7 @@ ) entry( - index=378, + index=371, label='HONO + HNNO <=> NO2 + NH2NO', kinetics=Arrhenius(A=(2.88652e-12, 'cm^3/(mol*s)'), n=6.51918, Ea=(41.6434, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6293,7 +6292,7 @@ ) entry( - index=379, + index=372, label='HONO + H <=> NO + H2O', kinetics=Arrhenius(A=(502.962, 'cm^3/(mol*s)'), n=3.30766, Ea=(41.3964, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6306,7 +6305,7 @@ ) entry( - index=380, + index=373, label='NO2 + NH2OH <=> HONO + NH2O', kinetics=Arrhenius(A=(1.28207e-07, 'cm^3/(mol*s)'), n=5.41152, Ea=(23.5494, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6319,7 +6318,7 @@ ) entry( - index=381, + index=374, label='NNH + HO2 <=> N2H2 + O2', kinetics=Arrhenius(A=(8.30235e-06, 'cm^3/(mol*s)'), n=4.80917, Ea=(5.18822, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6332,7 +6331,7 @@ ) entry( - index=382, + index=375, label='NH2O + HO2 <=> NH3O + O2', kinetics=Arrhenius(A=(1.61201e-05, 'cm^3/(mol*s)'), n=4.51311, Ea=(8.62701, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6345,7 +6344,7 @@ ) entry( - index=383, + index=376, label='HNNO + HO2 <=> NH2NO + O2', kinetics=Arrhenius(A=(7.88453, 'cm^3/(mol*s)'), n=3.43698, Ea=(5.53848, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6358,7 +6357,7 @@ ) entry( - index=384, + index=377, label='HNOH + O2 <=> HNO + HO2', kinetics=Arrhenius(A=(0.000376483, 'cm^3/(mol*s)'), n=4.61521, Ea=(75.8714, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6372,7 +6371,7 @@ ) entry( - index=386, + index=378, label='HO2 + N2H2 <=> NNH + H2O2', kinetics=Arrhenius(A=(3.36973, 'cm^3/(mol*s)'), n=3.53454, Ea=(-1.79879, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6385,7 +6384,7 @@ ) entry( - index=387, + index=379, label='NH2O + N2H2 <=> NNH + NH2OH', kinetics=Arrhenius(A=(0.000204599, 'cm^3/(mol*s)'), n=4.61138, Ea=(11.4773, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6398,7 +6397,7 @@ ) entry( - index=388, + index=380, label='NNH + H2NN(S) <=> NNH + N2H2', kinetics=Arrhenius(A=(0.84716, 'cm^3/(mol*s)'), n=3.91169, Ea=(6.1594, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6411,7 +6410,7 @@ ) entry( - index=389, + index=381, label='NNH + NH3O <=> NH2O + N2H2', kinetics=Arrhenius(A=(0.0137156,'cm^3/(mol*s)'), n=4.37867, Ea=(35.6236,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6424,7 +6423,7 @@ ) entry( - index=390, + index=382, label='HNNO + N2H2 <=> NNH + NH2NO', kinetics=Arrhenius(A=(3.8865e-11, 'cm^3/(mol*s)'), n=6.78593, Ea=(-0.745059, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6437,7 +6436,7 @@ ) entry( - index=391, + index=383, label='HNOH + N2H2 <=> NNH + NH2OH', kinetics=Arrhenius(A=(0.000587998, 'cm^3/(mol*s)'), n=4.5746, Ea=(1.07353, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6450,7 +6449,7 @@ ) entry( - index=392, + index=384, label='NH2O + NH3O <=> NH2O + NH2OH', kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6463,7 +6462,7 @@ ) entry( - index=393, + index=385, label='HNOH + NH3O <=> NH2O + NH2OH', kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6476,7 +6475,7 @@ ) entry( - index=394, + index=386, label='HNNO + NH2OH <=> NH2O + NH2NO', kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6489,7 +6488,7 @@ ) entry( - index=395, + index=387, label='HNOH + NH2NO <=> HNNO + NH2OH', kinetics=Arrhenius(A=(1.01102e-10, 'cm^3/(mol*s)'), n=6.24238, Ea=(15.2554, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6502,7 +6501,7 @@ ) entry( - index=396, + index=388, label='N2H3O + HNO <=> NH2NO + NH2O', kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6515,7 +6514,7 @@ ) entry( - index=397, + index=389, label='NH + N2H3 <=> NH3 + NNH', kinetics=Arrhenius(A=(40824.2, 'cm^3/(mol*s)'), n=2.38262, Ea=(-3.05802, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6528,7 +6527,7 @@ ) entry( - index=398, + index=390, label='NO + H2NN(S) <=> HNOH + N2', kinetics=Arrhenius(A=(1.42556, 'cm^3/(mol*s)'), n=3.42359, Ea=(1.9558, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6541,7 +6540,7 @@ ) entry( - index=399, + index=391, label='HNO + HO2 <=> HONHOO', kinetics=Arrhenius(A=(3.35255, 'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6555,7 +6554,7 @@ ) entry( - index=400, + index=392, label='HNO2 + NH2O <=> HONO + HNOH', kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6568,7 +6567,7 @@ ) entry( - index=401, + index=393, label='NH + H <=> H2 + N', kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6583,7 +6582,7 @@ ) entry( - index=402, + index=394, label='N2H3 + NH2 <=> H2NN(T) + NH3', kinetics=Arrhenius(A=(7.15894, 'cm^3/(mol*s)'), n=3.26667, Ea=(-6.93272, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6596,7 +6595,7 @@ ) entry( - index=325, + index=395, label='HNO + O2 <=> NO + HO2', kinetics=Arrhenius(A=(1.90122e-05, 'cm^3/(mol*s)'), n=5.12075, Ea=(31.0018, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -6609,7 +6608,7 @@ ) entry( - index=403, + index=396, label='NH2 + O <=> HNO + H', kinetics=Arrhenius(A=(2.78e+13, 'cm^3/(mol*s)'), n=-0.065, Ea=(-188, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6622,7 +6621,7 @@ ) entry( - index=404, + index=397, label='NH2 + O <=> NH + OH', kinetics=Arrhenius(A=(3.09e+3, 'cm^3/(mol*s)'), n=2.84, Ea=(-2780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6635,7 +6634,7 @@ ) entry( - index=405, + index=398, label='NH2 + O <=> NO + H2', kinetics=Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=0.112, Ea=(-347, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6648,7 +6647,7 @@ ) entry( - index=406, + index=399, label="NH + OH <=> HNO + H", kinetics=Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=-0.314, Ea=(-308, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6665,7 +6664,7 @@ ) entry( - index=407, + index=400, label='NH + OH <=> NO + H2', kinetics=Arrhenius(A=(3.43e+13, 'cm^3/(mol*s)'), n=-0.303, Ea=(-336, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6678,7 +6677,7 @@ ) entry( - index=408, + index=401, label="NH + OH <=> H2O + N", kinetics=Arrhenius(A=(2.61e+7, 'cm^3/(mol*s)'), n=1.66, Ea=(-945, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6698,7 +6697,7 @@ ) entry( - index=409, + index=402, label="HNO + H <=> NO + H2", kinetics=Arrhenius(A=(1.66e+10, 'cm^3/(mol*s)'), n=1.18, Ea=(-446, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -6717,7 +6716,7 @@ ) entry( - index=410, + index=403, label="HNO + H <=> NHOH", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6739,7 +6738,7 @@ ) entry( - index=411, + index=404, label='HNO + H <=> NH2O', kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6764,7 +6763,7 @@ ) entry( - index=412, + index=405, label="NHOH <=> NO + H2", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6786,7 +6785,7 @@ ) entry( - index=413, + index=406, label="NHOH <=> NH2O", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6808,7 +6807,7 @@ ) entry( - index=414, + index=407, label="NH2O <=> NO + H2", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6830,7 +6829,7 @@ ) entry( - index=415, + index=408, label="NH2O + HO2 <=> HNO + H2O2", kinetics=Arrhenius(A=(5.41e+04, 'cm^3/(mol*s)'), n=2.16, Ea=(-3597, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), @@ -6843,7 +6842,7 @@ ) entry( - index=416, + index=409, label="NH2O + NO2 <=> HNO + HONO", kinetics=Arrhenius(A=(7.95, 'cm^3/(mol*s)'), n=2.95, Ea=(-3293, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), @@ -6856,7 +6855,7 @@ ) entry( - index=417, + index=410, label="NH2O + O2 <=> HNO + HO2", kinetics=Arrhenius(A=(1.73e05, 'cm^3/(mol*s)'), n=2.19, Ea=(18010, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), @@ -6872,7 +6871,7 @@ ) entry( - index=418, + index=411, label="NH2O + NH2 <=> HNO + NH3", kinetics=Arrhenius(A=(9.49e12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), @@ -6885,7 +6884,7 @@ ) entry( - index=419, + index=412, label="HNO <=> HNO(T)", kinetics=Arrhenius(A=(1e-5, 's^-1'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6896,7 +6895,7 @@ ) entry( - index=420, + index=413, label="HNO + HNO <=> HNO + HNO(T)", kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6907,7 +6906,7 @@ ) entry( - index=421, + index=414, label="HNO + HNO <=> HNO(T) + HNO(T)", kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6918,7 +6917,7 @@ ) entry( - index=422, + index=415, label="HNO + HNO(T) <=> HNO(T) + HNO(T)", kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6929,7 +6928,7 @@ ) entry( - index=423, + index=416, label="HNO + HNOH <=> HNO(T) + HNOH", kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6940,7 +6939,7 @@ ) entry( - index=424, + index=417, label="NO2 + NH <=> NO + HNO(T)", kinetics=Arrhenius(A=(1e5, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6951,7 +6950,7 @@ ) entry( - index=425, + index=418, label="NH2 + O <=> HNO(T) + H", kinetics=Arrhenius(A=(1e0, 'cm^3/(mol*s)'), n=1.5, Ea=(10000, 'J/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6962,7 +6961,7 @@ ) entry( - index=426, + index=419, label='N2H4 + H <=> N2H3 + H2', kinetics=Arrhenius(A=(2.76e+05, 'cm^3/(mol*s)'), n=2.56, Ea=(1218, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -6975,7 +6974,7 @@ ) entry( - index=427, + index=420, label='N2H4 + OH <=> N2H3 + H2O', kinetics=PDepArrhenius( pressures=([1, 760, 7600], 'torr'), @@ -6994,7 +6993,7 @@ ) entry( - index=428, + index=421, label='NH + O2 <=> NO2 + H', kinetics=Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2482, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[DeanBozz2000]""", @@ -7004,7 +7003,7 @@ ) entry( - index=429, + index=422, label="NH + O2 <=> HNOO", degeneracy=1, kinetics=PDepArrhenius( @@ -7022,7 +7021,7 @@ ) entry( - index=430, + index=423, label="N2O + H <=> HNNO", kinetics=Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), elementary_high_p=True, @@ -7035,7 +7034,7 @@ ) entry( - index=431, + index=424, label="NH2 + OH <=> NH2O + H", kinetics=Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), shortDesc=u"""[Mousavipour2009]""", @@ -7049,13 +7048,13 @@ ) entry( - index=432, + index=425, label="NH2 + OH <=> HNOH + H", duplicate=True, kinetics=MultiArrhenius( arrhenius=[ Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')), - Arrhenius(A=(5.0e+05, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJl/mol'), T0=(1, 'K')), + Arrhenius(A=(5.0e+05, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')), ], ), shortDesc=u"""[Mousavipour2009]""", @@ -7069,13 +7068,13 @@ ) entry( - index=432, + index=426, label="NO2 + O <=> NO + O2", duplicate=True, kinetics=MultiArrhenius( arrhenius=[ Arrhenius(A=(2.589e+15, 'cm^3/(mol*s)'), n=-1.035, Ea=(226, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'kJl/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), ], ), shortDesc=u"""[Xu2021]""", @@ -7086,7 +7085,7 @@ ) entry( - index=433, + index=427, label="NH2 <=> NH + H", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(6.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(29398, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(4000, 'K'))), @@ -7099,7 +7098,7 @@ ) entry( - index = 434, + index=428, label='NH2 + HNO <=> NH3 + NO', duplicate=True, kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), @@ -7120,7 +7119,7 @@ ) entry( - index = 435, + index = 429, label='NH2 + HNO <=> NH3 + NO', duplicate=True, kinetics = PDepArrhenius( @@ -7144,12 +7143,12 @@ ) entry( - index = 435, + index=430, label='NH2 + HNO <=> NH2NO + H', duplicate=True, - kinetics = PDepArrhenius( - pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), - arrhenius = [ + kinetics=PDepArrhenius( + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ Arrhenius(A=(2.39e+03, 'cm^3/(mol*s)'), n=2.70, Ea=(256, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), Arrhenius(A=(7.29e+03, 'cm^3/(mol*s)'), n=2.56, Ea=(18, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), Arrhenius(A=(4.07e+04, 'cm^3/(mol*s)'), n=2.36, Ea=(-354, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -7159,8 +7158,8 @@ ], ), elementary_high_p = True, - shortDesc = u"""[Lin2009c]""", - longDesc = + shortDesc=u"""[Lin2009c]""", + longDesc= u""" k5, Table II CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) @@ -7168,11 +7167,11 @@ ) entry( - index=436, + index=431, label="N2 <=> N + N", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(1.89e+18, 'cm^3/(mol*s)'), n=-0.8, Ea=(224.95, 'kcal/mol'), T0=(1, 'K')), - efficiencies={'O': 16.25, '[C+]#[O-]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}), + efficiencies={'O': 16.25, '[C-]#[O+]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}), shortDesc=u"""[Dagaut1998]""", longDesc= u"""