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

name = "Aromatics_high_pressure/C14H11_2"
shortDesc = u"Phenyl radical phenylacetylene addition"
longDesc = u"""
Density Functional Theory Study of the Formation of Naphthalene and Phenanthrene from Reactions of Phenyl with Vinyl- and Phenylacetylene
Jorge Aguilera-Iparraguirre and Wim Klopper
J. Chem. Theory Comput. 2007, 3, 139-145

Calculated at the BMK/TZVP//B3LYP/TZVP level of theory, TST rates reported in the literature and refitted in RMG.
Note: C14H11_18 should be same as C14H11_16, Change thermo of C14H11_18 after export
"""
autoGenerated=False
entry(
    index = 0,
    label = "C6H5 + C8H6 <=> C14H11_15",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (7080, 'cm^3/(mol*s)'),
        n = 2.981,
        Ea = (2.566, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 1,
    label = "C14H11_15 <=> C14H11_16",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(2.394e+11, 's^-1'), n=0.284, Ea=(33.179, 'kcal/mol'), T0=(1, 'K')),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 2,
    label = "C14H11_16 <=> C14H11_17",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(1.147e+11, 's^-1'), n=0.279, Ea=(29.795, 'kcal/mol'), T0=(1, 'K')),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 3,
    label = "C14H11_17 <=> C14H11_18",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(1.959e+12, 's^-1'), n=0.27, Ea=(38.03, 'kcal/mol'), T0=(1, 'K')),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 4,
    label = "C14H11_18 <=> C14H11_19",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(9.811e+10, 's^-1'), n=0.147, Ea=(3.523, 'kcal/mol'), T0=(1, 'K')),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 5,
    label = "C14H11_19 <=> C14H10_20 + H",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(8.006e+09, 's^-1'), n=1.036, Ea=(18.831, 'kcal/mol'), T0=(1, 'K')),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

