#!/usr/bin/env python
# encoding: utf-8

name = "Aromatics_high_pressure/C12H9"
shortDesc = u"Naphthyl radical first acetylene addition"
longDesc = u"""
On the low-temperature limit of HACA
Michael Frenklach,Ravi I. Singha, Alexander M. Mebel
Proceedings of the Combustion Institute,37 (2019),969–976

Recalculated at the G3(MP2,CC)//B3LYP/6-311G(d,p) level of thory based on Kislov et al. 2013 paper
Hindered rotors are reported and some species energies are updated. TST rates are calculated in Arkane.
"""
autoGenerated=False
entry(
    index = 0,
    label = "C2H2 + N1-1 <=> N2-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (328400, 'cm^3/(mol*s)'),
        n = 2.163,
        Ea = (2.049, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.08148, dn = +|- 0.00988557, dEa = +|- 0.0690751 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.08148, dn = +|- 0.00988557, dEa = +|- 0.0690751 kJ/mol
""",
)

entry(
    index = 1,
    label = "N2-1 <=> N6-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.714e+11, 's^-1'),
        n = 0.386,
        Ea = (31.391, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.0279, dn = +|- 0.00347309, dEa = +|- 0.0242681 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.0279, dn = +|- 0.00347309, dEa = +|- 0.0242681 kJ/mol
""",
)

entry(
    index = 2,
    label = "N6-1 <=> CBaN + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (8.582e+10, 's^-1'),
        n = 1.061,
        Ea = (50.333, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.54052, dn = +|- 0.0545373, dEa = +|- 0.381077 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.54052, dn = +|- 0.0545373, dEa = +|- 0.381077 kJ/mol
""",
)

entry(
    index = 3,
    label = "N2-1 <=> N7-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (3.787e+06, 's^-1'),
        n = 1.614,
        Ea = (8.403, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 2.28963, dn = +|- 0.10455, dEa = +|- 0.730541 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 2.28963, dn = +|- 0.10455, dEa = +|- 0.730541 kJ/mol
""",
)

entry(
    index = 4,
    label = "N7-1 <=> N8-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.255e+11, 's^-1'),
        n = 0.338,
        Ea = (9.912, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.05407, dn = +|- 0.00664657, dEa = +|- 0.0464427 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.05407, dn = +|- 0.00664657, dEa = +|- 0.0464427 kJ/mol
""",
)

entry(
    index = 5,
    label = "N8-1 <=> H + ACN",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (4.956e+11, 's^-1'),
        n = 0.92,
        Ea = (41.374, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.42313, dn = +|- 0.044534, dEa = +|- 0.31118 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.42313, dn = +|- 0.044534, dEa = +|- 0.31118 kJ/mol
""",
)

entry(
    index = 6,
    label = "N2-1 <=> N11-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (0.28, 's^-1'),
        n = 3.696,
        Ea = (18.906, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 35.9524, dn = +|- 0.452106, dEa = +|- 3.15907 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 35.9524, dn = +|- 0.452106, dEa = +|- 3.15907 kJ/mol
""",
)

entry(
    index = 7,
    label = "N2-1 <=> AN1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (8.915e+10, 's^-1'),
        n = 0.371,
        Ea = (15.902, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.04126, dn = +|- 0.00510298, dEa = +|- 0.0356569 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.04126, dn = +|- 0.00510298, dEa = +|- 0.0356569 kJ/mol
""",
)

entry(
    index = 8,
    label = "AN1 <=> H + ACN",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (3.698e+10, 's^-1'),
        n = 0.992,
        Ea = (26.263, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.56494, dn = +|- 0.0565228, dEa = +|- 0.394951 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.56494, dn = +|- 0.0565228, dEa = +|- 0.394951 kJ/mol
""",
)

entry(
    index = 9,
    label = "AN1 <=> AN2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.62e+10, 's^-1'),
        n = 0.851,
        Ea = (22.024, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.7344, dn = +|- 0.0694982, dEa = +|- 0.485616 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.7344, dn = +|- 0.0694982, dEa = +|- 0.485616 kJ/mol
""",
)

entry(
    index = 10,
    label = "AN2 <=> H + ACN",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (5.46e+10, 's^-1'),
        n = 0.799,
        Ea = (19.511, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.43672, dn = +|- 0.0457331, dEa = +|- 0.319558 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.43672, dn = +|- 0.0457331, dEa = +|- 0.319558 kJ/mol
""",
)

entry(
    index = 11,
    label = "N2-1 <=> H + ETN-1",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (3.449e+10, 's^-1'),
        n = 1.128,
        Ea = (36.911, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.66725, dn = +|- 0.0645153, dEa = +|- 0.450799 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.66725, dn = +|- 0.0645153, dEa = +|- 0.450799 kJ/mol
""",
)

entry(
    index = 12,
    label = "N11-1 <=> N_shared",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.632e+11, 's^-1'),
        n = 0.629,
        Ea = (33.73, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.06961, dn = +|- 0.00849308, dEa = +|- 0.0593451 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.06961, dn = +|- 0.00849308, dEa = +|- 0.0593451 kJ/mol
""",
)

entry(
    index = 13,
    label = "N1-2 + C2H2 <=> N2-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.932e+06, 'cm^3/(mol*s)'),
        n = 2.068,
        Ea = (2.199, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.01836, dn = +|- 0.00229617, dEa = +|- 0.0160444 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.01836, dn = +|- 0.00229617, dEa = +|- 0.0160444 kJ/mol
""",
)

entry(
    index = 14,
    label = "N2-2 <=> N6-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (2.578e+11, 's^-1'),
        n = 0.275,
        Ea = (31.512, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.03582, dn = +|- 0.00444169, dEa = +|- 0.0310362 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.03582, dn = +|- 0.00444169, dEa = +|- 0.0310362 kJ/mol
""",
)

entry(
    index = 15,
    label = "N6-2 <=> CBaN + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.37e+11, 's^-1'),
        n = 1.021,
        Ea = (52.461, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.51757, dn = +|- 0.0526434, dEa = +|- 0.367844 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.51757, dn = +|- 0.0526434, dEa = +|- 0.367844 kJ/mol
""",
)

entry(
    index = 16,
    label = "N2-2 <=> N7-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.808e+11, 's^-1'),
        n = 0.327,
        Ea = (33.877, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.04324, dn = +|- 0.0053422, dEa = +|- 0.0373284 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.04324, dn = +|- 0.0053422, dEa = +|- 0.0373284 kJ/mol
""",
)

entry(
    index = 17,
    label = "N7-2 <=> CBbN + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (6.963e+10, 's^-1'),
        n = 0.948,
        Ea = (35.465, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.4828, dn = +|- 0.0497175, dEa = +|- 0.347399 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.4828, dn = +|- 0.0497175, dEa = +|- 0.347399 kJ/mol
""",
)

entry(
    index = 18,
    label = "N2-2 <=> ETN-2 + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.631e+12, 's^-1'),
        n = 0.607,
        Ea = (37.76, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.44037, dn = +|- 0.0460534, dEa = +|- 0.321797 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.44037, dn = +|- 0.0460534, dEa = +|- 0.321797 kJ/mol
""",
)

entry(
    index = 19,
    label = "N2-2 <=> N8-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (0.1666, 's^-1'),
        n = 3.696,
        Ea = (19.48, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 43.7181, dn = +|- 0.476788, dEa = +|- 3.33154 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 43.7181, dn = +|- 0.476788, dEa = +|- 3.33154 kJ/mol
""",
)

entry(
    index = 20,
    label = "N2-2 <=> N11-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (4.208, 's^-1'),
        n = 3.282,
        Ea = (17.013, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 24.7838, dn = +|- 0.405155, dEa = +|- 2.83101 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 24.7838, dn = +|- 0.405155, dEa = +|- 2.83101 kJ/mol
""",
)

entry(
    index = 21,
    label = "N2-2 <=> N14-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.561e+10, 's^-1'),
        n = 0.923,
        Ea = (46.367, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.59521, dn = +|- 0.0589403, dEa = +|- 0.411843 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.59521, dn = +|- 0.0589403, dEa = +|- 0.411843 kJ/mol
""",
)

entry(
    index = 22,
    label = "N14-2 <=> ETN-2 + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (4.228e+11, 's^-1'),
        n = 0.943,
        Ea = (40.592, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.49139, dn = +|- 0.0504468, dEa = +|- 0.352495 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.49139, dn = +|- 0.0504468, dEa = +|- 0.352495 kJ/mol
""",
)

entry(
    index = 23,
    label = "N8-2 <=> N_shared",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (7.712e+11, 's^-1'),
        n = 0.464,
        Ea = (35.139, 'kcal/mol'),
        T0 = (1, 'K'),
        comment = 'Fitted to 23 data points; dA = *|/ 1.06734, dn = +|- 0.00822441, dEa = +|- 0.0574678 kJ/mol',
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
Fitted to 23 data points; dA = *|/ 1.06734, dn = +|- 0.00822441, dEa = +|- 0.0574678 kJ/mol
""",
)

