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

name = "Aromatics_high_pressure/C9H9_1"
shortDesc = u"C9H9 potential energy surface"
longDesc = u"""
Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene
Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J.
Faraday Discuss. 2016, 195, 637-670

TST calculations on C9H9 PES (G3(MP2,CC)//B3LYP/6-311G**) performed in MESS
PES connects all of the following to Indene + H formation:
1. Benzyl + C2H2
2. Phenyl + Allene
3. 1-Phenylallyl Isomeriztions
"""
entry(
    index = 1,
    label = "W1_2 <=> W5",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 2,
    label = "W1_2 <=> W8_9",
    degeneracy = 1,
    kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 3,
    label = "W1_2 <=> W31",
    degeneracy = 1,
    kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 4,
    label = "W3_4 <=> W13",
    degeneracy = 1,
    kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 5,
    label = "W3_4 <=> W31",
    degeneracy = 1,
    kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 6,
    label = "W3_4 <=> W6",
    degeneracy = 1,
    kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 7,
    label = "W5 <=> W8_9",
    degeneracy = 1,
    kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 8,
    label = "W6 <=> W13",
    degeneracy = 1,
    kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 9,
    label = "W6 <=> W29",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 10,
    label = "W8_9 <=> W20",
    degeneracy = 1,
    kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 11,
    label = "W8_9 <=> W11",
    degeneracy = 1,
    kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 12,
    label = "W8_9 <=> W15",
    degeneracy = 1,
    kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 13,
    label = "W8_9 <=> W21",
    degeneracy = 1,
    kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 14,
    label = "W11 <=> W21",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 15,
    label = "W11 <=> W29",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 16,
    label = "W11 <=> W20",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 17,
    label = "W21 <=> W22",
    degeneracy = 1,
    kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 18,
    label = "W21 <=> W24",
    degeneracy = 1,
    kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 19,
    label = "W21 <=> W20",
    degeneracy = 1,
    kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 20,
    label = "W20 <=> W18",
    degeneracy = 1,
    kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 21,
    label = "W45 <=> W23",
    degeneracy = 1,
    kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 22,
    label = "W45 <=> W24",
    degeneracy = 1,
    kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 23,
    label = "phenyl + HCCCH3 <=> W1_2",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (2.075e+06, 'cm^3/(mol*s)'),
        n = 2.038,
        Ea = (3.037, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 24,
    label = "phenyl + HCCCH3 <=> W3_4",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (630400, 'cm^3/(mol*s)'),
        n = 2.103,
        Ea = (6.093, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 25,
    label = "phenyl + H2CCCH2 <=> W6",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (28890, 'cm^3/(mol*s)'),
        n = 2.595,
        Ea = (3.241, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 26,
    label = "phenyl + H2CCCH2 <=> W11",
    degeneracy = 1,
    kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 27,
    label = "benzyl + C2H2 <=> W20",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (892300, 'cm^3/(mol*s)'),
        n = 2.091,
        Ea = (11.371, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 28,
    label = "Indene + H <=> W15",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (9.954e+07, 'cm^3/(mol*s)'),
        n = 1.548,
        Ea = (4.985, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 29,
    label = "Indene + H <=> W22",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (2.514e+08, 'cm^3/(mol*s)'),
        n = 1.545,
        Ea = (3.073, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 30,
    label = "Indene + H <=> W23",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (3.739e+10, 'cm^3/(mol*s)'),
        n = 0.881,
        Ea = (-0.465, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 31,
    label = "Indene + H <=> W18",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (7.379e+07, 'cm^3/(mol*s)'),
        n = 1.723,
        Ea = (7.429, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 32,
    label = "P2 + H <=> W1_2",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (1.639e+10, 'cm^3/(mol*s)'),
        n = 1.06,
        Ea = (4.834, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 33,
    label = "P2 + H <=> W5",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (3.492e+10, 'cm^3/(mol*s)'),
        n = 1.051,
        Ea = (3.163, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 34,
    label = "phenyl-allene + H <=> W1_2",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (8.175e+08, 'cm^3/(mol*s)'),
        n = 1.505,
        Ea = (2.462, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 35,
    label = "phenyl-allene + H <=> W8_9",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (3.339e+08, 'cm^3/(mol*s)'),
        n = 1.587,
        Ea = (2.425, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 36,
    label = "phenyl-allene + H <=> W11",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (3.113e+08, 'cm^3/(mol*s)'),
        n = 1.511,
        Ea = (4.384, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 37,
    label = "P4 + H <=> W11",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (1.255e+11, 'cm^3/(mol*s)'),
        n = 1.005,
        Ea = (3.143, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 38,
    label = "P4 + H <=> W20",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (2.276e+10, 'cm^3/(mol*s)'),
        n = 1.103,
        Ea = (4.911, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 39,
    label = "phenylacetylene + CH3 <=> W3_4",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (563200, 'cm^3/(mol*s)'),
        n = 2.488,
        Ea = (11.733, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 40,
    label = "phenylacetylene + CH3 <=> W5",
    degeneracy = 1,
    kinetics = Arrhenius(
        A = (713400, 'cm^3/(mol*s)'),
        n = 2.58,
        Ea = (7.568, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

