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

name = "Aromatics_high_pressure/C12H10_2"
shortDesc = u"C6H5_recombination"
longDesc = u"""
Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals
Robert S. Tranter, Stephen J. Klippenstein, Lawrence B. Harding, Binod R. Giri, Xueliang Yang, and John H. Kiefer
J. Phys. Chem. A 2010, 114, 8240–8261

QCISD(T)/6-311++G(3df,2pd)//B3LYP/6-311++G(d,p), the direct CASPT2(2e,2o)/cc-pvdz based VRC-TST approach was also employed to predict the reactive flux for barrierless reactions
"""
autoGenerated=False
entry(
    index = 0,
    label = "C6H5 + C6H5 <=> C12H10",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.55e+14, 'cm^3/(mol*s)'),
        n = -0.446,
        Ea = (-0.55, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 1,
    label = "o-C12H9 + H <=> C12H10",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (4.27e+13, 'cm^3/(mol*s)'),
        n = 0.338,
        Ea = (-0.158, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 2,
    label = "m-C12H9 + H <=> C12H10",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (1.25e+13, 'cm^3/(mol*s)'),
        n = 0.284,
        Ea = (-0.155, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

entry(
    index = 3,
    label = "p-C12H9 + H <=> C12H10",
    degeneracy = 1.0,
    kinetics = Arrhenius(
        A = (2.78e+13, 'cm^3/(mol*s)'),
        n = 0.185,
        Ea = (0.015, 'kcal/mol'),
        T0 = (1, 'K'),
    ),
    longDesc = 
u"""
Originally from reaction library: Unclassified
""",
)

