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

name = "1,3_NH3_elimination/training"
shortDesc = u"Reaction kinetics used to generate rate rules"
longDesc = u"""
Put kinetic parameters for specific reactions in this file to use as a
training set for generating rate rules to populate this kinetics family.
"""
entry(
    index = 1,
    label = "NH2NNH_r <=> NH3 + N2",
    degeneracy = 1,
    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')),
    rank = 3,
    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)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
Fitted to 51 data points; dA = *|/ 1.61639, dn = +|- 0.0584997, dEa = +|- 0.583637 kJ/mol
""",
)

entry(
    index = 2,
    label = 'N3 <=> N2H2 + NH3',
    degeneracy = 4,
    kinetics = Arrhenius(A=(4.52e+08, 's^-1'), n=1.06, Ea=(221.9, 'kJ/mol'),
        T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
    rank = 3,
    shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
    longDesc =
u"""
Calculated by alongd (xq1460)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
Fitted to 51 data points; dA = *|/ 1.22202, dn = +|- 0.0250126, dEa = +|- 0.189603 kJ/mol
""",
)

entry(
    index = 3,
    label = 'N4 <=> NH2NNH_p + NH3',
    degeneracy = 2,
    kinetics = Arrhenius(A=(9.04e+09, 's^-1'), n=0.95, Ea=(207.4, 'kJ/mol'),
        T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
    rank = 3,
    shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
    longDesc =
u"""
Calculated by alongd (xq1472)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
Fitted to 51 data points; dA = *|/ 3.06808, dn = +|- 0.139852, dEa = +|- 1.06012 kJ/mol
""",
)

entry(
    index = 4,
    label = 'NCC <=> C2H4 + NH3',
    degeneracy = 3,
    kinetics = Arrhenius(A=(4.90e+04, 's^-1'), n=2.65, Ea=(65100, 'cal/mol'), T0=(1, 'K')),
    rank = 5,
    shortDesc = u"""CBS-QB3""",
    longDesc =
u"""
Alon Grinberg Dana, Beat Buesser, Shamel S. Merchant, William H. Green
Int. J. Chem. Kin. 2018, 50(4) 243-258
""",
)
