From 1daea60c261c8346a483bd47563ad39ac82bce5f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 1 Aug 2024 22:54:31 +0300 Subject: [PATCH] Minor: Style modification to PNL updated indices and some formatting --- .../primaryNitrogenLibrary/reactions.py | 1129 +++++++++-------- 1 file changed, 569 insertions(+), 560 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index cdc3c88a76..8feacda281 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1161,7 +1161,7 @@ entry( index = 53, - label = "O + HNCN <=> NO + HNC", + label = "HNCN + O <=> NO + HNC", degeneracy = 1, kinetics = Arrhenius(A=(1.48e+14, 'cm^3/(mol*s)'), n=-0.08, Ea=(22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1253,7 +1253,7 @@ entry( index = 58, - label = "O2 + HNCN <=> OH + NCNO", + label = "HNCN + O2 <=> OH + NCNO", degeneracy = 1, kinetics = Arrhenius(A=(8.31e-22, 'cm^3/(mol*s)'), n=8.55, Ea=(12102, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1268,7 +1268,7 @@ entry( index = 59, - label = "O2 + HNCN <=> HO2 + NCN", + label = "HNCN + O2 <=> HO2 + NCN", degeneracy = 1, duplicate = True, kinetics = MultiArrhenius( @@ -1290,7 +1290,7 @@ entry( index = 60, - label = "O2 + HNCN <=> O + HNC(O)N", + label = "HNCN + O2 <=> HNC(O)N + O", degeneracy = 1, kinetics = Arrhenius(A=(1.98e+09, 'cm^3/(mol*s)'), n=0.64, Ea=(38154, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1560,7 +1560,7 @@ entry( index = 76, - label = "HNNO <=> O + NNH", + label = "HNNO <=> NNH + O", degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(61663, 'cal/mol'), T0 = (1, 'K'))), @@ -1651,7 +1651,7 @@ ) entry( - index = 83, + index = 82, label = "NNH + O2 <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'), @@ -1668,7 +1668,7 @@ ) entry( - index = 84, + index = 83, 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')), @@ -1682,7 +1682,7 @@ ) entry( - index = 85, + index = 84, label = "NNH + OH <=> N2 + H2O", degeneracy = 1, kinetics = MultiArrhenius( @@ -1701,7 +1701,7 @@ ) entry( - index = 86, + index = 85, 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')), @@ -1727,7 +1727,7 @@ ) entry( - index=87, + index=86, 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')), @@ -1744,7 +1744,7 @@ ) entry( - index=88, + index=87, label="HNCO <=> NH + CO", degeneracy=1, kinetics=ThirdBody( @@ -1762,8 +1762,8 @@ ) entry( - index=89, - label="H + NCO <=> HNCO", + index=88, + label="NCO + H <=> HNCO", degeneracy=1, kinetics=Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), @@ -1784,8 +1784,8 @@ ) entry( - index = 90, - label = "H + NCO <=> NCOH", + index = 89, + label = "NCO + H <=> NCOH", degeneracy = 1, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), @@ -1806,7 +1806,7 @@ ) entry( - index=91, + index=90, label="NH <=> N + H", degeneracy=1, kinetics=ThirdBody( @@ -1825,8 +1825,8 @@ ) entry( - index=92, - label="N + NH <=> N + N + H", + index=91, + label="NH + N <=> 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')), shortDesc=u"""[Varandas2005]""", @@ -1842,7 +1842,7 @@ ) entry( - index = 93, + index = 92, 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')), @@ -1859,7 +1859,7 @@ ) entry( - index = 94, + index = 93, 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')), @@ -1875,7 +1875,7 @@ ) entry( - index = 95, + index = 94, 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]""", @@ -1891,7 +1891,7 @@ ) entry( - index = 96, + index = 95, 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')), @@ -1907,7 +1907,7 @@ ) entry( - index = 97, + index = 96, label = "N2H3 + HNO <=> N2H2 + NHOH", 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')), @@ -1923,7 +1923,7 @@ ) entry( - index = 98, + index = 97, 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')), @@ -1939,7 +1939,7 @@ ) entry( - index = 99, + index = 98, 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')), @@ -1955,7 +1955,7 @@ ) entry( - index = 100, + index = 99, label='N2H4 <=> NH2 + NH2', kinetics=Troe( arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')), @@ -1993,7 +1993,7 @@ ) entry( - index = 101, + index = 100, label = "N2H4 <=> N2H3 + H", degeneracy = 1, kinetics = Lindemann( @@ -2003,6 +2003,7 @@ shortDesc = u"""[Lin2014b]""", longDesc = u""" +N2H4 PES Part of the "N2H4 + N2O4" subset p. 264 Bath gas: Ar @@ -2012,7 +2013,7 @@ ) entry( - index = 102, + index = 101, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, kinetics = Lindemann( @@ -2031,7 +2032,7 @@ ) entry( - index = 103, + index = 102, label = "ONONO2 <=> NO + NO3", degeneracy = 1, kinetics = Lindemann( @@ -2050,7 +2051,7 @@ ) entry( - index=104, + index=103, label="N2H4 + NO2 <=> N2H3 + HONO", kinetics=MultiArrhenius( arrhenius=[ @@ -2070,7 +2071,7 @@ ) entry( - index = 105, + index = 104, 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'), @@ -2093,7 +2094,7 @@ ) entry( - index = 106, + index = 105, 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'), @@ -2120,7 +2121,7 @@ ) entry( - index = 107, + index = 106, 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'), @@ -2136,7 +2137,7 @@ ) entry( - index = 108, + index = 107, 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'), @@ -2155,7 +2156,7 @@ ) entry( - index = 109, + index = 108, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), @@ -2171,7 +2172,7 @@ ) entry( - index = 110, + index = 109, 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'), @@ -2189,7 +2190,7 @@ ) entry( - index = 111, + index = 110, 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'), @@ -2207,7 +2208,7 @@ ) entry( - index = 112, + index = 111, 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'), @@ -2225,7 +2226,7 @@ ) entry( - index = 113, + index = 112, 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'), @@ -2240,7 +2241,7 @@ ) entry( - index = 114, + index = 113, 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'), @@ -2255,7 +2256,7 @@ ) entry( - index = 115, + index = 114, 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'), @@ -2270,7 +2271,7 @@ ) entry( - index = 116, + index = 115, 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'), @@ -2285,7 +2286,7 @@ ) entry( - index = 117, + index = 116, label = "N2H3O <=> NH3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), @@ -2302,7 +2303,7 @@ ) entry( - index = 118, + index = 117, label = "NH2 + HNO <=> N2H3O", kinetics = PDepArrhenius( pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), @@ -2327,7 +2328,7 @@ ) entry( - index = 119, + index = 118, label = "N2H3O <=> NH2NO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), @@ -2344,7 +2345,7 @@ ) entry( - index = 120, + index = 119, label = "N2H2 + NO2 <=> HONO + NNH", degeneracy = 1, kinetics = MultiArrhenius( @@ -2364,7 +2365,7 @@ ) entry( - index = 121, + index = 120, 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'), @@ -2380,7 +2381,7 @@ ) entry( - index = 122, + index = 121, 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'), @@ -2396,7 +2397,7 @@ ) entry( - index = 123, + index = 122, 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]""", @@ -2407,7 +2408,7 @@ ) entry( - index = 124, + index = 123, label = "N2H2 + OH <=> NNH + H2O", degeneracy = 1, kinetics = MultiArrhenius( @@ -2427,7 +2428,7 @@ ) entry( - index = 125, + index = 124, 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')), @@ -2442,7 +2443,7 @@ ) entry( - index = 126, + index = 125, 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')), @@ -2458,7 +2459,7 @@ ) entry( - index = 127, + index = 126, label = "CH3NO2 <=> CH3 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), @@ -2477,7 +2478,7 @@ ) entry( - index = 128, + index = 127, label = "CH3NO2 <=> CH3ONO", degeneracy = 1, kinetics = ThirdBody( @@ -2492,7 +2493,7 @@ ) entry( - index = 129, + index = 128, label = "CH3NO2 <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), @@ -2509,7 +2510,7 @@ ) entry( - index = 130, + index = 129, label = "CH3NO2 <=> CH2O + HNO", degeneracy = 1, kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), @@ -2526,7 +2527,7 @@ ) entry( - index = 131, + index = 130, label = "CH3ONO <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), @@ -2546,7 +2547,7 @@ ) entry( - index = 132, + index = 131, 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')), @@ -2561,7 +2562,7 @@ ) entry( - index = 133, + index = 132, 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')), @@ -2576,7 +2577,7 @@ ) entry( - index = 134, + index = 133, 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')), @@ -2589,7 +2590,7 @@ ) entry( - index = 135, + index = 134, 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')), @@ -2604,7 +2605,7 @@ ) entry( - index = 136, + index = 135, 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')), @@ -2619,7 +2620,7 @@ ) entry( - index = 137, + index = 136, 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')), @@ -2634,7 +2635,7 @@ ) entry( - index = 138, + index = 137, 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')), @@ -2649,7 +2650,7 @@ ) entry( - index = 139, + index = 138, 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')), @@ -2664,7 +2665,7 @@ ) entry( - index = 140, + index = 139, 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')), @@ -2684,7 +2685,7 @@ ) entry( - index = 141, + index = 140, 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')), @@ -2702,7 +2703,7 @@ ) entry( - index = 142, + index = 141, 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')), @@ -2719,7 +2720,7 @@ ) entry( - index = 143, + index = 142, 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')), @@ -2737,7 +2738,7 @@ ) entry( - index = 144, + index = 143, 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')), @@ -2753,7 +2754,7 @@ ) entry( - index = 145, + index = 144, 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')), @@ -2766,7 +2767,7 @@ ) entry( - index = 146, + index = 145, 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')), @@ -2779,7 +2780,7 @@ ) entry( - index = 147, + index = 146, label = "NH2OH <=> NH2 + OH", degeneracy = 1, kinetics = Troe( @@ -2799,7 +2800,7 @@ ) entry( - index = 148, + index = 147, label = "NH2 + OH <=> NH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(4.04e+04, 'cm^3/(mol*s)'), n=2.52, Ea=(-616, 'cal/mol'), @@ -2819,7 +2820,7 @@ ) entry( - index = 149, + index = 148, label='NH3 + O <=> NH2 + OH', kinetics=Arrhenius(A=(4.430e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -2841,7 +2842,7 @@ ) entry( - index = 150, + index = 149, label = "NH2OH + OH <=> NHOH + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), @@ -2858,7 +2859,7 @@ ) entry( - index = 151, + index = 150, label = "NH2OH + OH <=> NH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), @@ -2875,7 +2876,7 @@ ) entry( - index = 152, + index = 151, label = "NH2OH + NH2 <=> NHOH + NH3", degeneracy = 1, kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), @@ -2892,7 +2893,7 @@ ) entry( - index = 153, + index = 152, label = "NH2OH + NH2 <=> NH2O + NH3", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), @@ -2909,7 +2910,7 @@ ) entry( - index = 154, + index = 153, label = "NH2OH + NH <=> NHOH + NH2", degeneracy = 1, kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), @@ -2926,7 +2927,7 @@ ) entry( - index = 155, + index = 154, label = "NH2OH + NH <=> NH2O + NH2", degeneracy = 1, kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), @@ -2942,7 +2943,7 @@ ) entry( - index = 156, + index = 155, label = "NH + NH <=> N2H2", degeneracy = 1, kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), @@ -2960,7 +2961,7 @@ ) entry( - index = 157, + index = 156, label = "NH + NH <=> NH2 + N", degeneracy = 1, kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), @@ -2977,7 +2978,7 @@ ) entry( - index=160, + index=157, label="NH2 + NH2 <=> N2H2 + H2", degeneracy=1, kinetics=ThirdBody( @@ -2986,6 +2987,7 @@ shortDesc=u"""[Klippenstein2009a]""", longDesc= u""" +N2H4 PES Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 500-2500 K @@ -2994,7 +2996,7 @@ ) entry( - index=161, + index=158, label="NH2 + NH2 <=> H2NN(S) + H2", degeneracy=1, kinetics=ThirdBody( @@ -3003,6 +3005,7 @@ shortDesc=u"""[Klippenstein2009a]""", longDesc= u""" +N2H4 PES Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 500-2500 K @@ -3011,7 +3014,7 @@ ) entry( - index=162, + index=159, label="NH2 + NH2 <=> NH3 + NH", degeneracy=1, kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), @@ -3019,6 +3022,7 @@ shortDesc=u"""[Klippenstein2009a]""", longDesc= u""" +N2H4 PES Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 300-2500 K @@ -3033,7 +3037,7 @@ ) entry( - index = 163, + index = 160, 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')), shortDesc=u"""[Glarborg2021]""", @@ -3057,7 +3061,7 @@ ) entry( - index = 164, + index = 161, 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')), shortDesc= u"""[Glarborg2021]""", @@ -3079,7 +3083,7 @@ ) entry( - index = 165, + index = 162, label = "NH3 + NO2 <=> NH2 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), @@ -3095,7 +3099,7 @@ ) entry( - index=166, + index=163, 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')), @@ -3123,7 +3127,7 @@ ) entry( - index = 167, + index = 164, label = "NH3 + NO3 <=> HNO3 + NH2", degeneracy = 1, kinetics = PDepArrhenius( @@ -3149,7 +3153,7 @@ ) entry( - index = 168, + index = 165, label = "HNO3 + NH2 <=> NH2O + HONO", degeneracy = 1, kinetics = PDepArrhenius( @@ -3174,7 +3178,7 @@ ) entry( - index = 169, + index = 166, 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]""", @@ -3198,7 +3202,7 @@ ) entry( - index = 170, + index = 167, 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')), shortDesc = u"""[Glarborg2018]""", @@ -3222,7 +3226,7 @@ ) entry( - index = 171, + index = 168, label = "NH2 + NO2 <=> HNNO + OH", degeneracy = 1, duplicate = True, @@ -3248,7 +3252,7 @@ ) entry( - index = 172, + index = 169, label = "NO2 <=> NO + O", degeneracy = 1, kinetics = Lindemann( @@ -3266,7 +3270,7 @@ ) entry( - index = 173, + index = 170, label = "NO2 + NO2 <=> NO + NO + O2", degeneracy = 1, kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), @@ -3281,7 +3285,7 @@ ) entry( - index = 174, + index = 171, label = "NO2 + NO2 <=> NO3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), @@ -3296,7 +3300,7 @@ ) entry( - index = 175, + index = 172, label = "HONO + NO2 <=> HNO3 + NO", degeneracy = 1, duplicate = True, @@ -3319,7 +3323,7 @@ ) entry( - index = 176, + index = 173, label = "HNO + NO2 <=> HONO + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'), @@ -3339,7 +3343,7 @@ ) entry( - index = 177, + index = 174, 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')), @@ -3355,7 +3359,7 @@ ) entry( - index = 178, + index = 175, label = "N2O + CO <=> N2 + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), @@ -3370,7 +3374,7 @@ ) entry( - index = 179, + index = 176, label = "NO2 + HCO <=> CO + HONO", degeneracy = 1, kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), @@ -3385,7 +3389,7 @@ ) entry( - index = 180, + index = 177, label = "HONO + H <=> H2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), @@ -3401,7 +3405,7 @@ ) entry( - index = 181, + index = 178, label = "NO <=> N + O", degeneracy = 1, kinetics = ThirdBody( @@ -3419,7 +3423,7 @@ ) entry( - index = 182, + index = 179, 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'), @@ -3434,7 +3438,7 @@ ) entry( - index = 183, + index = 180, label = "HONO + H <=> OH + HNO", degeneracy = 1, kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), @@ -3449,7 +3453,7 @@ ) entry( - index = 184, + index = 181, 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'), @@ -3464,7 +3468,7 @@ ) entry( - index = 185, + index = 182, label = "HNO3 + H <=> H2 + NO3", degeneracy = 1, kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), @@ -3480,7 +3484,7 @@ ) entry( - index = 186, + index = 183, label = "HNO3 + H <=> OH + HONO", degeneracy = 1, kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), @@ -3496,7 +3500,7 @@ ) entry( - index = 187, + index = 184, label = "HNO3 + H <=> H2O + NO2", degeneracy = 1, kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), @@ -3511,7 +3515,7 @@ ) entry( - index=188, + index=185, label="HNNO2 <=> NO2 + NH", kinetics=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), elementary_high_p=True, @@ -3533,7 +3537,7 @@ ) entry( - index=189, + index=186, label="HNNO2 <=> N2O + OH", kinetics=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), elementary_high_p=True, @@ -3555,7 +3559,7 @@ ) entry( - index=190, + index=187, label="NO2 + NH <=> HNO + NO", degeneracy=1, kinetics=Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), @@ -3570,7 +3574,7 @@ ) entry( - index=191, + index=188, label="HCO + HNO <=> CH2O + NO", degeneracy=1, kinetics=Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), @@ -3586,7 +3590,7 @@ ) entry( - index = 192, + index = 189, label = "HCO + HNO <=> NH2O + CO", degeneracy = 1, kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), @@ -3602,7 +3606,7 @@ ) entry( - index = 193, + index = 190, label = "HCO + HNO <=> NHOH + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), @@ -3623,7 +3627,7 @@ ) entry( - index = 194, + index = 191, label = "HCO + NO <=> HNO + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), @@ -3641,7 +3645,7 @@ ) entry( - index = 195, + index = 192, label = "NH3 + HNO3 <=> H2NNO2 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), @@ -3656,7 +3660,7 @@ ) entry( - index = 196, + index = 193, 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')), @@ -3670,7 +3674,7 @@ ) entry( - index = 197, + index = 194, 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')), @@ -3687,7 +3691,7 @@ ) entry( - index = 198, + index = 195, 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')), @@ -3702,7 +3706,7 @@ ) entry( - index = 199, + index = 196, label = "HONO + O3 <=> HNO3 + O2", degeneracy = 1, duplicate = True, @@ -3723,7 +3727,7 @@ ) entry( - index = 200, + index = 197, label = "O3 <=> O2 + O", degeneracy = 1, kinetics = ThirdBody( @@ -3738,7 +3742,7 @@ ) entry( - index = 201, + index = 198, label = "HONO + NH3 <=> NH2NO + H2O", degeneracy = 1, duplicate = True, @@ -3759,7 +3763,7 @@ ) entry( - index = 202, + index = 199, 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')), @@ -3775,7 +3779,7 @@ ) entry( - index = 203, + index = 200, 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')), @@ -3792,7 +3796,7 @@ ) entry( - index = 204, + index = 201, label = "NO2 + OH <=> HOONO", degeneracy = 1, kinetics = Lindemann( @@ -3809,7 +3813,7 @@ ) entry( - index = 205, + index = 202, 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')), @@ -3831,7 +3835,7 @@ ) entry( - index = 206, + index = 203, 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')), @@ -3845,7 +3849,7 @@ ) entry( - index=207, + index=204, label="HNCO + O <=> NCO + OH", kinetics=Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Sarathy2020]""", @@ -3857,7 +3861,7 @@ ) entry( - index=208, + index=205, label="NH + O2 <=> NO + OH", 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')), shortDesc=u"""[Miller1992]""", @@ -3879,7 +3883,7 @@ ) entry( - index=209, + index=206, label="N2O5 + H2O <=> HNO3 + HNO3", 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')), shortDesc=u"""[Marshall2014]""", @@ -3893,7 +3897,7 @@ ) entry( - index = 210, + index = 207, 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')), @@ -3908,7 +3912,7 @@ ) entry( - index = 211, + index = 208, 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')), @@ -3922,7 +3926,7 @@ ) entry( - index = 212, + index = 209, 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')), @@ -3937,7 +3941,7 @@ ) entry( - index = 213, + index = 210, 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')), @@ -3952,7 +3956,7 @@ ) entry( - index = 214, + index = 211, 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')), @@ -3964,7 +3968,7 @@ ) entry( - index = 215, + index = 212, 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')), @@ -3976,7 +3980,7 @@ ) entry( - index = 216, + index = 213, 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')), @@ -3989,8 +3993,8 @@ ) entry( - index = 217, - label = "HCN + OH <=> H + NCOH", + index = 214, + label = "HCN + OH <=> NCOH + H", 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')), shortDesc = u"""[Herron1991]""", @@ -4003,7 +4007,7 @@ ) entry( - index = 218, + index = 215, 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')), @@ -4019,8 +4023,8 @@ ) entry( - index = 219, - label = "HCN + OH <=> H + HNCO", + index = 216, + label = "HCN + OH <=> HNCO + H", 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')), shortDesc = u"""[Herron1991]""", @@ -4033,7 +4037,7 @@ ) entry( - index = 220, + index = 217, 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')), @@ -4046,7 +4050,7 @@ ) entry( - index = 221, + index = 218, label = "HCN <=> HNC", kinetics = Arrhenius(A=(8.98e+10, 's^-1'), n=0.92, Ea=(42512, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Sarathy2020]""", @@ -4058,7 +4062,7 @@ ) entry( - index = 222, + index = 219, 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')), @@ -4077,7 +4081,7 @@ ) entry( - index = 223, + index = 220, 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')), @@ -4095,7 +4099,7 @@ ) entry( - index = 224, + index = 221, 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 +4142,7 @@ ) entry( - index = 225, + index = 222, 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), @@ -4153,7 +4157,7 @@ ) entry( - index = 226, + index = 223, 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), @@ -4170,7 +4174,7 @@ ) entry( - index = 227, + index = 224, label = "C3H8 + NO2 <=> iC3H7 + HONO", degeneracy = 2, kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), @@ -4185,7 +4189,7 @@ ) entry( - index = 228, + index = 225, label = "C3H8 + NO2 <=> iC3H7 + HNO2", degeneracy = 2, kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), @@ -4199,7 +4203,7 @@ ) entry( - index = 229, + index = 226, label = "tC4H10 + NO2 <=> tC4H9 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), @@ -4214,7 +4218,7 @@ ) entry( - index = 230, + index = 227, label = "tC4H10 + NO2 <=> tC4H9 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), @@ -4228,7 +4232,7 @@ ) entry( - index = 231, + index = 228, label = "C6H6 + NO2 <=> C6H5 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), @@ -4243,7 +4247,7 @@ ) entry( - index = 232, + index = 229, label = "C6H6 + NO2 <=> C6H5 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), @@ -4257,13 +4261,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=230, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1330) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4274,13 +4278,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=231, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1340) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4290,13 +4294,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=232, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1341) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4306,13 +4310,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=233, + label='N4 <=> NH3 + NH2NHN', + elementary_high_p=True, + kinetics=Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1343) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4323,13 +4327,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=234, + label='N4c23 <=> NH3 + NH2NNH', + elementary_high_p=True, + kinetics=Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1344) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4340,13 +4344,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=235, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1342b) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4356,14 +4360,14 @@ ) entry( - index = 239, - label = 'NH2NHN <=> NH3 + N2', - elementary_high_p = True, + index=236, + label='NH2NHN <=> NH3 + N2', + elementary_high_p=True, allow_max_rate_violation=True, - kinetics = Arrhenius(A=(7.17e+08, 's^-1'), n=3.54, Ea=(48.2, 'kJ/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + kinetics=Arrhenius(A=(7.17e+08, 's^-1'), n=3.54, Ea=(48.2, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1444) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4374,13 +4378,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=237, + label='NH2NNH <=> NH3 + N2', + elementary_high_p=True, + kinetics=Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1445) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4391,13 +4395,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=238, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1457) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4408,13 +4412,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=239, + label='NH2NHN <=> NH2NNH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1458) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4424,13 +4428,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=240, + label='N3 <=> N2H2 + NH3', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1460) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4441,13 +4445,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=241, + label='N3c <=> N2H2 + NH3', + elementary_high_p=True, + kinetics=Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1463) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4457,13 +4461,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=242, + label='N3 <=> N3c', + elementary_high_p=True, + kinetics=Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1465) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4473,12 +4477,12 @@ ) entry( - index = 246, + index = 243, label = 'N4 <=> NH2NNH + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(7.70e+10, 's^-1'), n=0.84, Ea=(214.1, 'kJ/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + shortDesc=u"""[GrinbergDana2019]""", longDesc = u""" Calculated by alongd (xq1472) @@ -4490,25 +4494,25 @@ ) entry( - 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')), - shortDesc = u"""est.""", - longDesc = + index=244, + 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')), + shortDesc=u"""est.""", + longDesc= u""" An estimated rate for the fast H2NN(T) transition into the stable H2NN(S) form """, ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", - longDesc = + index=245, + label='H2NN(S) <=> N2H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", + longDesc= u""" Calculated by alongd (xc1097) opt, freq: B3LYP/6-311G(2d,d,p) @@ -4517,13 +4521,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=246, + label='N4c12 <=> N4c23', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1476) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4533,13 +4537,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=247, + label='N4 <=> N4c12', + elementary_high_p=True, + kinetics=Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1476) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4549,13 +4553,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=248, + label='NH2NNH <=> NHNHNH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1481) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4565,13 +4569,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=249, + label='cN3H3 <=> NHNHNH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1481) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4581,7 +4585,7 @@ ) entry( - index=253, + index=250, label='N2H4 <=> NH3NH', elementary_high_p=True, kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), @@ -4596,7 +4600,7 @@ ) entry( - index=254, + index=251, 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'), @@ -4610,7 +4614,7 @@ ) entry( - index=255, + index=252, label='N2H4 <=> N2H2 + H2', elementary_high_p=True, kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), @@ -4628,7 +4632,7 @@ ) entry( - index=256, + index=253, 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')), @@ -4641,7 +4645,7 @@ ) entry( - index=257, + index=254, 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')), @@ -4653,7 +4657,7 @@ ) entry( - index=258, + index=255, label='NH3NH <=> NH3 + NH', elementary_high_p=True, kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), @@ -4661,20 +4665,22 @@ shortDesc=u"""[Bozzelli2010]""", longDesc= u""" + N2H4 PES CCSD(T)//CBS-QB3 Table 3, R5 """, ) entry( - 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'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = + index=256, + label='NH3NH <=> N2H2 + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= u""" + N2H4 PES CCSD(T)//CBS-QB3 See Table 3, R6 Employed the reaction path to trans-N2H2. @@ -4685,26 +4691,27 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = + index=257, + label='NH3NH <=> N2H3 + H', + elementary_high_p=True, + kinetics=Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= u""" + N2H4 PES CCSD(T)//CBS-QB3 See Table 3, R8 """, ) entry( - 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')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = + index=258, + 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')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= u""" CCSD(T)//CBS-QB3 See Table 3, R9 @@ -4713,13 +4720,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Hwang2003]""", - longDesc = + index=259, + 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'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Hwang2003]""", + longDesc= u""" Calculated at G2M(MP2)//MP2/6-31G See Table 4, R12 @@ -4727,13 +4734,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=260, + 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'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc= u""" Calculated by alongd (xq1485) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4743,13 +4750,13 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + index=261, + 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'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= u""" Calculated by alongd (xq1507) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -4759,12 +4766,12 @@ ) entry( - 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')), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=262, + 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')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= u""" Reaction taken from Gas-Phase combustion chemistry W.C. Gardiner, Jr. 2000 edition p. 243 d k30d1, Molecular electronic structure calculations were carried out to characterize the transition states for reactions between @@ -4774,12 +4781,12 @@ ) entry( - 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')), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=263, + 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')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= u""" Reaction taken from Gas-Phase combustion chemistry W.C. Gardiner, Jr. 2000 edition p. 243 d k30d1, Molecular electronic structure calculations were carried out to characterize the transition states for reactions between @@ -4789,7 +4796,7 @@ ) entry( - index = 267, + index = 264, 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')), @@ -4808,7 +4815,7 @@ ) entry( - index = 268, + index = 265, 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'), @@ -4822,7 +4829,7 @@ ) entry( - index=269, + index=266, label='NH2 + HO2 <=> NH3 + O2', kinetics=Arrhenius(A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), @@ -4841,7 +4848,7 @@ ) entry( - index=270, + index=267, 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')), @@ -4860,7 +4867,7 @@ ) entry( - index = 271, + index = 268, 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'), @@ -4874,16 +4881,16 @@ ) entry( - 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'), - T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3117.9, 'cal/mol'), - T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), - elementary_high_p = True, - shortDesc = u"""[Lin2003d]""", - longDesc = + index=269, + label='NO + HO2 <=> HNO3', + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow=Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3117.9, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), + elementary_high_p=True, + shortDesc=u"""[Lin2003d]""", + longDesc= u""" Calculated at the G2(CC)//B3LYP/6-311+G(3df,2p) level of theory using RRKM. He was used as the 3rd body collider in these computations. @@ -4891,7 +4898,7 @@ ) entry( - index = 273, + index = 270, label = 'NO + HO2 <=> HOONO', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-198.7, 'cal/mol'), @@ -4908,7 +4915,7 @@ ) entry( - index = 274, + index = 271, 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')), @@ -4921,7 +4928,7 @@ ) entry( - index = 275, + index = 272, 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')), @@ -4934,7 +4941,7 @@ ) entry( - index = 276, + index = 273, 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')), @@ -4947,7 +4954,7 @@ ) entry( - index = 277, + index = 274, 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')), @@ -4960,7 +4967,7 @@ ) entry( - index = 278, + index = 275, 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')), @@ -4973,7 +4980,7 @@ ) entry( - index = 279, + index = 276, 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')), @@ -4986,7 +4993,7 @@ ) entry( - index = 280, + index = 277, 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')), @@ -4999,7 +5006,7 @@ ) entry( - index = 281, + index = 278, 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')), @@ -5012,7 +5019,7 @@ ) entry( - index = 282, + index = 279, 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')), @@ -5025,7 +5032,7 @@ ) entry( - index = 283, + index = 280, 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')), @@ -5038,7 +5045,7 @@ ) entry( - index = 284, + index = 281, 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')), @@ -5051,7 +5058,7 @@ ) entry( - index = 285, + index = 282, 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')), @@ -5064,7 +5071,7 @@ ) entry( - index = 286, + index = 283, 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')), @@ -5079,7 +5086,7 @@ ) entry( - index = 287, + index = 284, 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')), @@ -5092,7 +5099,7 @@ ) entry( - index = 288, + index = 285, 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')), @@ -5105,7 +5112,7 @@ ) entry( - index = 289, + index = 286, 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')), @@ -5118,7 +5125,7 @@ ) entry( - index = 290, + index = 287, 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')), @@ -5131,7 +5138,7 @@ ) entry( - index = 291, + index = 288, 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')), @@ -5144,7 +5151,7 @@ ) entry( - index = 292, + index = 289, 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')), @@ -5157,7 +5164,7 @@ ) entry( - index = 293, + index = 290, 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')), @@ -5170,7 +5177,7 @@ ) entry( - index = 294, + index = 291, 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')), @@ -5183,7 +5190,7 @@ ) entry( - index = 295, + index = 292, 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')), @@ -5196,7 +5203,7 @@ ) entry( - index = 296, + index = 293, 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')), @@ -5209,7 +5216,7 @@ ) entry( - index = 297, + index = 294, 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')), @@ -5222,7 +5229,7 @@ ) entry( - index = 298, + index = 295, 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')), @@ -5235,7 +5242,7 @@ ) entry( - index = 299, + index = 296, 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')), @@ -5250,7 +5257,7 @@ ) entry( - index = 300, + index = 297, 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')), @@ -5265,7 +5272,7 @@ ) entry( - index = 301, + index = 298, label = 'CH3NH <=> CH2NH2', kinetics = PDepArrhenius( pressures = ([0.001, 0.010, 0.100, 1.000, 10.00, 100.0], 'atm'), @@ -5287,7 +5294,7 @@ ) # entry( -# index = 302, +# index = 299, # 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')), @@ -5302,7 +5309,7 @@ # ) entry( - index = 303, + index = 300, 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')), @@ -5315,33 +5322,35 @@ ) entry( - index = 305, + index = 301, 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')), shortDesc = u"""[Dievart2020]""", longDesc = u""" +N2H4 PES Table 9 Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory """, ) entry( - index = 306, + index = 302, 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')), shortDesc = u"""[Dievart2020]""", longDesc = u""" +N2H4 PES Table 9 Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory """, ) entry( - index = 307, + index = 303, 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')), @@ -5354,7 +5363,7 @@ ) entry( - index = 308, + index = 304, 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')), @@ -5367,7 +5376,7 @@ ) entry( - index = 309, + index = 305, 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')), @@ -5380,7 +5389,7 @@ ) entry( - index = 310, + index = 306, label = 'N2H3 + NH2 <=> H2NN(S) + NH3', duplicate = True, kinetics = Arrhenius(A=(1.111e+01, 'cm^3/(mol*s)'), n=3.080, Ea=(211.0, 'cal/mol'), @@ -5394,7 +5403,7 @@ ) entry( - index=311, + index=307, label="N2H3 + NH2 <=> H2NN(S) + NH3", duplicate=True, kinetics=Chebyshev( @@ -5415,7 +5424,7 @@ ) entry( - index = 313, + index = 308, 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')), @@ -5428,7 +5437,7 @@ ) entry( - index = 314, + index = 309, 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')), @@ -5441,7 +5450,7 @@ ) entry( - index = 315, + index = 310, 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')), @@ -5459,7 +5468,7 @@ ) entry( - index = 316, + index = 311, 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')), @@ -5472,7 +5481,7 @@ ) entry( - index=317, + index=312, label='HNO2 <=> HONO', kinetics = PDepArrhenius( pressures=([1.000E-01, 2.154E-01, 4.641E-01, 1.000E+00, 2.154E+00, @@ -5498,7 +5507,7 @@ ) entry( - index=318, + index=313, 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')), @@ -5516,7 +5525,7 @@ ) entry( - index=319, + index=314, label='NH2O + OH <=> NH2OOH', kinetics=PDepArrhenius( pressures=([0.1, 1, 10, 100, 300], 'bar'), @@ -5536,7 +5545,7 @@ ) entry( - index=320, + index=315, 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')), @@ -5551,7 +5560,7 @@ ) entry( - index=321, + index=316, label="NO + H <=> HNO", degeneracy=1, elementary_high_p=True, @@ -5568,7 +5577,7 @@ ) entry( - index=322, + index=317, 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]""", @@ -5579,7 +5588,7 @@ ) entry( - index=323, + index=318, 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')), @@ -5592,7 +5601,7 @@ ) entry( - index=324, + index=319, 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')), @@ -5605,7 +5614,7 @@ ) entry( - index=325, + index=320, 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')), @@ -5618,7 +5627,7 @@ ) entry( - index=326, + index=321, 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')), @@ -5631,7 +5640,7 @@ ) entry( - index=327, + index=322, 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')), @@ -5644,7 +5653,7 @@ ) entry( - index=328, + index=323, 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')), @@ -5657,8 +5666,8 @@ ) entry( - index=329, - label='NH + HNNO <=> N + NH2NO', + index=324, + label='HNNO + NH <=> NH2NO + N', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5670,8 +5679,8 @@ ) entry( - index=330, - label='N + NHOH <=> NH + HNO', + index=325, + label='NHOH + N <=> HNO + NH', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5683,8 +5692,8 @@ ) entry( - index=331, - label='NH + NHOH <=> NH2OH + N', + index=326, + label='NHOH + NH <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5696,7 +5705,7 @@ ) entry( - index=332, + index=327, 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')), @@ -5709,7 +5718,7 @@ ) entry( - index=333, + index=328, 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')), @@ -5722,8 +5731,8 @@ ) entry( - index=334, - label='N + NH3O <=> NH + NH2O', + index=329, + label='NH3O + N <=> NH2O + NH', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5735,8 +5744,8 @@ ) entry( - index=335, - label='NH + O2 <=> O + HNO(T)', + index=330, + label='NH + O2 <=> HNO(T) + O', 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')), shortDesc=u"""[Miller1992]""", @@ -5751,7 +5760,7 @@ ) entry( - index=336, + index=331, label='NH + HO2 <=> NH2 + O2', duplicate = True, kinetics=MultiArrhenius( @@ -5773,7 +5782,7 @@ ) entry( - index=337, + index=332, 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')), @@ -5786,7 +5795,7 @@ ) entry( - index=338, + index=333, 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')), @@ -5799,7 +5808,7 @@ ) entry( - index=339, + index=334, 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')), @@ -5812,8 +5821,8 @@ ) entry( - index=340, - label='NH + NHOH <=> HNO + NH2', + index=335, + label='NHOH + NH <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5825,8 +5834,8 @@ ) entry( - index=341, - label='NH + N2H3 <=> NH2 + H2NN(T)', + index=336, + label='N2H3 + NH <=> H2NN(T) + NH2', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5839,8 +5848,8 @@ ) entry( - index=342, - label='NH + HO2 <=> O2 + NH2', + index=337, + label='NH + HO2 <=> NH2 + O2', duplicate=True, kinetics=MultiArrhenius( arrhenius=[ @@ -5861,8 +5870,8 @@ ) entry( - index=343, - label='HNNO + NH2 <=> NH + NH2NO', + index=338, + label='HNNO + NH2 <=> NH2NO + NH', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5874,8 +5883,8 @@ ) entry( - index=344, - label='HO2 + NH3 <=> H2O2 + NH2', + index=339, + label='NH3 + HO2 <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5887,7 +5896,7 @@ ) entry( - index=345, + index=340, 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')), @@ -5900,8 +5909,8 @@ ) entry( - index=346, - label='HO2 + N2H3 <=> H2O2 + H2NN(T)', + index=341, + label='N2H3 + HO2 <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5913,8 +5922,8 @@ ) entry( - index=347, - label='HO2 + N2H4 <=> H2O2 + N2H3', + index=342, + label='N2H4 + HO2 <=> N2H3 + H2O2', 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -5926,7 +5935,7 @@ ) entry( - index=348, + index=343, label='NHOH + 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')), @@ -5939,7 +5948,7 @@ ) entry( - index=349, + index=344, 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')), @@ -5952,7 +5961,7 @@ ) entry( - index=350, + index=345, label='NHOH + 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')), @@ -5965,7 +5974,7 @@ ) entry( - index=351, + index=346, 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')), @@ -5978,7 +5987,7 @@ ) entry( - index=352, + index=347, 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')), @@ -5991,7 +6000,7 @@ ) entry( - index=353, + index=348, 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')), @@ -6004,7 +6013,7 @@ ) entry( - index=354, + index=349, label='H2NN(T) + NH2OH <=> NHOH + 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')), @@ -6017,7 +6026,7 @@ ) entry( - index=355, + index=350, 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')), @@ -6030,7 +6039,7 @@ ) entry( - index=356, + index=351, 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')), @@ -6043,7 +6052,7 @@ ) entry( - index=357, + index=352, 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')), @@ -6056,7 +6065,7 @@ ) entry( - index=358, + index=353, label='HNO + NHOH <=> 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')), @@ -6069,7 +6078,7 @@ ) entry( - index=359, + index=354, 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')), @@ -6082,7 +6091,7 @@ ) entry( - index=360, + index=355, 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')), @@ -6095,7 +6104,7 @@ ) entry( - index=361, + index=356, 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')), @@ -6108,7 +6117,7 @@ ) entry( - index=362, + index=357, 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')), @@ -6122,7 +6131,7 @@ ) entry( - index=363, + index=358, 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')), @@ -6135,7 +6144,7 @@ ) entry( - index=364, + index=359, 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')), @@ -6148,7 +6157,7 @@ ) entry( - index=365, + index=360, 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')), @@ -6161,7 +6170,7 @@ ) entry( - index=366, + index=361, 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')), @@ -6174,8 +6183,8 @@ ) entry( - index=367, - label='HO2 + HONO <=> NO2 + H2O2', + index=362, + label='HONO + HO2 <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -6187,7 +6196,7 @@ ) entry( - index=368, + index=363, 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')), @@ -6200,7 +6209,7 @@ ) entry( - index=369, + index=364, label='HONO + NHOH <=> 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')), @@ -6213,7 +6222,7 @@ ) entry( - index=370, + index=365, 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')), @@ -6226,7 +6235,7 @@ ) entry( - index=371, + index=366, 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')), @@ -6239,7 +6248,7 @@ ) entry( - index=372, + index=367, 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')), @@ -6252,7 +6261,7 @@ ) entry( - index=373, + index=368, 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')), @@ -6265,7 +6274,7 @@ ) entry( - index=374, + index=369, 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')), @@ -6278,7 +6287,7 @@ ) entry( - index=375, + index=370, 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')), @@ -6291,7 +6300,7 @@ ) entry( - index=376, + index=371, 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')), @@ -6304,7 +6313,7 @@ ) entry( - index=377, + index=372, 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')), @@ -6317,7 +6326,7 @@ ) entry( - index=378, + index=373, label='NHOH + 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')), @@ -6331,8 +6340,8 @@ ) entry( - index=379, - label='HO2 + N2H2 <=> NNH + H2O2', + index=374, + label='N2H2 + HO2 <=> 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')), shortDesc=u"""[GrinbergDana2024]""", @@ -6344,7 +6353,7 @@ ) entry( - index=380, + index=375, 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')), @@ -6357,7 +6366,7 @@ ) entry( - index=381, + index=376, 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')), @@ -6370,7 +6379,7 @@ ) entry( - index=382, + index=377, 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')), @@ -6383,7 +6392,7 @@ ) entry( - index=383, + index=378, 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')), @@ -6396,7 +6405,7 @@ ) entry( - index=384, + index=379, label='NHOH + 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')), @@ -6409,7 +6418,7 @@ ) entry( - index=385, + index=380, 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')), @@ -6422,7 +6431,7 @@ ) entry( - index=386, + index=381, label='NHOH + 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')), @@ -6435,7 +6444,7 @@ ) entry( - index=387, + index=382, 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')), @@ -6448,7 +6457,7 @@ ) entry( - index=388, + index=383, label='NHOH + 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')), @@ -6461,7 +6470,7 @@ ) entry( - index=389, + index=384, 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')), @@ -6474,7 +6483,7 @@ ) entry( - index=390, + index=385, 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')), @@ -6487,7 +6496,7 @@ ) entry( - index=391, + index=386, label='NO + H2NN(S) <=> NHOH + 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')), @@ -6500,7 +6509,7 @@ ) entry( - index=392, + index=387, 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')), @@ -6514,7 +6523,7 @@ ) entry( - index=393, + index=388, label='HNO2 + NH2O <=> HONO + NHOH', 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')), @@ -6527,7 +6536,7 @@ ) entry( - index=394, + index=389, 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')), @@ -6542,7 +6551,7 @@ ) entry( - index=395, + index=390, 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')), @@ -6555,7 +6564,7 @@ ) entry( - index=396, + index=391, 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')), @@ -6568,7 +6577,7 @@ ) entry( - index=397, + index=392, 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')), @@ -6581,7 +6590,7 @@ ) entry( - index=398, + index=393, 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')), @@ -6594,7 +6603,7 @@ ) entry( - index=399, + index=394, 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')), @@ -6607,7 +6616,7 @@ ) entry( - index=400, + index=395, 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')), @@ -6624,7 +6633,7 @@ ) entry( - index=401, + index=396, 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')), @@ -6637,7 +6646,7 @@ ) entry( - index=402, + index=397, 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')), @@ -6657,7 +6666,7 @@ ) entry( - index=403, + index=398, 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')), @@ -6676,7 +6685,7 @@ ) entry( - index=404, + index=399, label="HNO + H <=> NHOH", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6698,7 +6707,7 @@ ) entry( - index=405, + index=400, label='HNO + H <=> NH2O', kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6723,7 +6732,7 @@ ) entry( - index=406, + index=401, label="NHOH <=> NO + H2", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6745,7 +6754,7 @@ ) entry( - index=407, + index=402, label="NHOH <=> NH2O", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6767,7 +6776,7 @@ ) entry( - index=408, + index=403, label="NH2O <=> NO + H2", kinetics=PDepArrhenius( pressures=([0.01, 0.1, 1, 10, 100], 'bar'), @@ -6789,7 +6798,7 @@ ) entry( - index=409, + index=404, 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')), @@ -6802,7 +6811,7 @@ ) entry( - index=410, + index=405, 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')), @@ -6815,7 +6824,7 @@ ) entry( - index=411, + index=406, 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')), @@ -6831,7 +6840,7 @@ ) entry( - index=412, + index=407, label="NH2O + NH2 <=> HNO + NH3", kinetics=Arrhenius(A=(9.49e+12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), @@ -6844,7 +6853,7 @@ ) entry( - index=413, + index=408, label="HNO <=> HNO(T)", kinetics=Arrhenius(A=(1e-5, 's^-1'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6855,7 +6864,7 @@ ) entry( - index=414, + index=409, 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.""", @@ -6866,7 +6875,7 @@ ) entry( - index=415, + index=410, 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.""", @@ -6877,7 +6886,7 @@ ) entry( - index=416, + index=411, 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.""", @@ -6888,7 +6897,7 @@ ) entry( - index=417, + index=412, label="HNO + NHOH <=> HNO(T) + NHOH", kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), shortDesc=u"""est.""", @@ -6899,7 +6908,7 @@ ) entry( - index=418, + index=413, 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')), @@ -6912,7 +6921,7 @@ ) entry( - index=419, + index=414, label='N2H4 + OH <=> N2H3 + H2O', kinetics=PDepArrhenius( pressures=([1, 760, 7600], 'torr'), @@ -6931,7 +6940,7 @@ ) entry( - index=420, + index=415, 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]""", @@ -6941,7 +6950,7 @@ ) entry( - index=421, + index=416, label="NH + O2 <=> HNOO", degeneracy=1, elementary_high_p=True, @@ -6960,7 +6969,7 @@ ) entry( - index=422, + index=417, 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, @@ -6973,7 +6982,7 @@ ) entry( - index=423, + index=418, label="NH2 + OH <=> NH2O + H", kinetics=Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), shortDesc=u"""[Mousavipour2009]""", @@ -6987,7 +6996,7 @@ ) entry( - index=424, + index=419, label="NH2 + OH <=> NHOH + H", duplicate=True, kinetics=MultiArrhenius( @@ -7007,7 +7016,7 @@ ) entry( - index=425, + index=420, label="NO2 + O <=> NO + O2", duplicate=True, kinetics=MultiArrhenius( @@ -7024,7 +7033,7 @@ ) entry( - index=426, + index=421, label="NH2 <=> NH + H", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(1.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(318, 'kJ/mol'), @@ -7038,7 +7047,7 @@ ) entry( - index=427, + index=422, 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')), @@ -7059,7 +7068,7 @@ ) entry( - index=428, + index=423, label='NH2 + HNO <=> NH3 + NO', duplicate=True, kinetics=PDepArrhenius( @@ -7083,7 +7092,7 @@ ) entry( - index=429, + index=424, label='NH2 + HNO <=> NH2NO + H', duplicate=True, kinetics=PDepArrhenius( @@ -7107,7 +7116,7 @@ ) entry( - index=430, + index=425, 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')), @@ -7121,7 +7130,7 @@ ) entry( - index=431, + index=426, label="HNO + HNO <=> N2O + H2O", kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(3102, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(520, 'K')), @@ -7133,7 +7142,7 @@ ) entry( - index=432, + index=427, label="N2H2 <=> NNH + H", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=1.2, Ea=(293000, 'kJ/mol'), T0=(1, 'K'))), @@ -7148,7 +7157,7 @@ ) entry( - index=433, + index=428, label="NH3 + NH2 <=> N2H3 + H2", kinetics=Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(58.8, 'kcal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(2500, 'K')), @@ -7161,7 +7170,7 @@ ) entry( - index=434, + index=429, label="NH3N <=> N2H3", kinetics=Chebyshev(coeffs=[ [3.06871, 2.61915, -0.103719, -0.0299276], @@ -7179,7 +7188,7 @@ ) entry( - index=435, + index=430, label="NH3 + N(D) <=> N2H3", kinetics=Chebyshev(coeffs=[ [1.91043, 1.99748, -0.00175183, -0.00097106], @@ -7197,7 +7206,7 @@ ) entry( - index=436, + index=431, label="H2NN + H <=> N2H3", kinetics=Chebyshev(coeffs=[ [5.6017, 1.65515, -0.143313, -0.0393545], @@ -7215,7 +7224,7 @@ ) entry( - index=437, + index=432, label="NNH + H2 <=> N2H3", kinetics=Chebyshev(coeffs=[ [-23.0611, 1.86116, -0.0829835, -0.0360936], @@ -7233,7 +7242,7 @@ ) entry( - index=438, + index=433, label="NH2 + NH <=> N2H3", kinetics=Chebyshev(coeffs=[ [10.9069, 1.95899, -0.0275561, -0.0144041], @@ -7251,7 +7260,7 @@ ) entry( - index=435, + index=434, label="NH3 + N(D) <=> NH3N", kinetics=Chebyshev(coeffs=[ [3.27539, 1.99781, -0.0015254, -0.000845383], @@ -7287,7 +7296,7 @@ ) entry( - index=435, + index=436, label="NNH + H2 <=> NH3N", kinetics=Chebyshev(coeffs=[ [-21.6106, 1.80828, -0.0762607, -0.0313566], @@ -7305,7 +7314,7 @@ ) entry( - index=438, + index=437, label="NH2 + NH <=> NH3N", kinetics=Chebyshev(coeffs=[ [7.19224, 1.38373, -0.182199, -0.0200376], @@ -7341,7 +7350,7 @@ ) entry( - index=438, + index=439, label="NNH + H2 <=> NH3 + N(D)", kinetics=Chebyshev(coeffs=[ [-33.9887, -0.00214413, -0.00149077, -0.00082621], @@ -7359,7 +7368,7 @@ ) entry( - index=438, + index=440, label="NH2 + NH <=> NH3 + N(D)", kinetics=Chebyshev(coeffs=[ [-7.26572, -0.00246272, -0.00171248, -0.000949261], @@ -7377,7 +7386,7 @@ ) entry( - index=159, + index=441, label="NH2 + NH <=> NH3 + N", degeneracy=1, kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), @@ -7394,7 +7403,7 @@ ) entry( - index=438, + index=442, label="NNH + H2 <=> H2NN + H", kinetics=Chebyshev(coeffs=[ [-19.9961, -0.0907395, -0.0573165, -0.026753], @@ -7412,7 +7421,7 @@ ) entry( - index=438, + index=443, label="NH2 + NH <=> H2NN + H", kinetics=Chebyshev(coeffs=[ [7.78747, -0.211412, -0.112419, -0.0387632], @@ -7430,7 +7439,7 @@ ) entry( - index=438, + index=444, label="NH2 + NH <=> NNH + H2", kinetics=Chebyshev(coeffs=[ [6.60464, -0.103775, -0.0654903, -0.0306201], @@ -7448,7 +7457,7 @@ ) entry( - index=438, + index=445, label="N2H3 <=> N2H2 + H", kinetics=Chebyshev(coeffs=[ [-5.86096, 0.8615, -0.142186, 0.0107327], @@ -7466,7 +7475,7 @@ ) entry( - index=438, + index=446, label="N2H2 + H <=> NH3 + N(D)", kinetics=Chebyshev(coeffs=[ [-14.8591, -0.00247301, -0.00171964, -0.000953222], @@ -7484,7 +7493,7 @@ ) entry( - index=438, + index=447, label="H2NN + H <=> N2H2 + H", kinetics=Chebyshev(coeffs=[ [8.80152, -0.297647, -0.132336, -0.0384388], @@ -7502,7 +7511,7 @@ ) entry( - index=438, + index=448, label="NNH + H2 <=> N2H2 + H", duplicate=True, kinetics=Chebyshev(coeffs=[ @@ -7521,7 +7530,7 @@ ) entry( - index=312, + index=449, label='N2H2 + H <=> NNH + H2', duplicate=True, kinetics=Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), @@ -7534,7 +7543,7 @@ ) entry( - index=438, + index=450, label="NH2 + NH <=> N2H2 + H", duplicate=True, kinetics=Chebyshev(coeffs=[ @@ -7558,7 +7567,7 @@ ) entry( - index=438, + index=451, label="N2H2 + H <=> NH3N", duplicate=True, kinetics=Chebyshev(coeffs=[