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

name = "ketoenol/training"
shortDesc = "Reaction kinetics used to generate rate rules"
longDesc = """
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 = 0,
    label = "C2H4O <=> C2H4O-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(100000,'s^-1'), n=2, Ea=(209.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
    rank = 0,
    shortDesc = """A. G. Vandeputte, general rate""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O
""",
)

entry(
    index = 1,
    label = "C4H8O <=> C4H8O-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')),
    rank = 10,
    shortDesc = """A. G. Vandeputte, CBS-QB3, HO""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H
""",
)

entry(
    index = 2,
    label = "C2H4O <=> C2H4O-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')),
    rank = 10,
    shortDesc = """A. G. Vandeputte, BMK/cbsb7, HO""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H
""",
)

entry(
    index = 3,
    label = "CH2OS <=> CH2OS-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(52,'s^-1'), n=3.26, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
    rank = 6,
    shortDesc = """calculated by CAC, CCSD(T)/vtz f12""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H
""",
)

entry(
    index = 4,
    label = "C2H4OS <=> C2H4OS-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
    rank = 6,
    shortDesc = """calculated by CAC, CCSD(T)/vtz f12""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H
""",
)

entry(
    index = 5,
    label = "C3H6OS <=> C3H6OS-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(87.5,'s^-1'), n=3.23, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
    rank = 6,
    shortDesc = """calculated by CAC, CCSD(T)/vtz f12""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H
""",
)

entry(
    index = 6,
    label = "C3H6O <=> C3H6O-2",
    degeneracy = 1.0,
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(351.456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
    rank = 11,
    shortDesc = """W.H. Green estimate
                   A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H
                   Ea = C-C BDE""",
    longDesc = 
"""
Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
""",
)

