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reactions.py
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reactions.py
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#!/usr/bin/env python
# encoding: utf-8
name = "C2H2_init"
shortDesc = u"Initiation reactions in acetylene pyrolysis"
longDesc = u"""
Initiation reactions which are important in acetylene pyrolysis, reported by Zador et al.
Species selected from PES's reported by Cremer et al. and Mebel et al.
Electronic structure calculations done using CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S
Pressure dependent rate calculations done using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Rate coefficients fitted using MESS-TPfit code
Cremer, D.; Kraka, E.; Joo, H.; Stearns, J. A.; Zwier, T. S. Phys. Chem. Chem. Phys. 2006, 8 (45), 5304.
Mebel, A. M.; Kislov, V. V.; Kaiser, R. I. J. Chem. Phys. 2006, 125 (13), 133113.
Zador, J.; Fellows, M. D.; Miller, J. A. J. Phys. Chem. A 2017, 121 (22), 4203–4217.
"""
autoGenerated=False
entry(
index = 0,
label = "VA <=> B123",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.29e+63, 's^-1'), n=-15.2, Ea=(104500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(9.51e+196, 's^-1'), n=-57.43, Ea=(148000, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.8%, 12.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.93e+65, 's^-1'), n=-15.47, Ea=(109700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.23e+95, 's^-1'), n=-25.53, Ea=(111600, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.5%, 7.8%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(9.45e+72, 's^-1'), n=-17.09, Ea=(120700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.4e+46, 's^-1'), n=-9.99, Ea=(95150, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.4%, 3.4%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.87e+53, 's^-1'), n=-12.07, Ea=(99870, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.2e+64, 's^-1'), n=-14.33, Ea=(117500, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 4.6%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.36e+47, 's^-1'), n=-10.18, Ea=(99570, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(7e+57, 's^-1'), n=-12.36, Ea=(117400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.5%, 9.0%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.84e+48, 's^-1'), n=-9.49, Ea=(115900, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(4.11e+39, 's^-1'), n=-8.02, Ea=(97930, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 4.5%, 13.4%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 1,
label = "VA <=> MCP",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.7e+58, 's^-1'), n=-13.33, Ea=(112300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.28e+50, 's^-1'), n=-12.07, Ea=(78430, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2100 K with MAE of 0.8%, 2.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.25e+63, 's^-1'), n=-14.39, Ea=(124600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(5.63e+47, 's^-1'), n=-11.04, Ea=(79110, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2300 K with MAE of 1.2%, 3.4%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(4.52e+91, 's^-1'), n=-21.3, Ea=(168300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.46e+43, 's^-1'), n=-9.38, Ea=(78860, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 5.6%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.6e+182, 's^-1'), n=-44.32, Ea=(308500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.85e+36, 's^-1'), n=-7.28, Ea=(77510, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.7%, 10.6%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(9.22e+35, 's^-1'), n=-6.76, Ea=(80150, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.7e+111, 's^-1'), n=-30.97, Ea=(102400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 5.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.92e+22, 's^-1'), n=-3.01, Ea=(70820, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(5.95e+46, 's^-1'), n=-9.52, Ea=(94710, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 0.6%, 1.6%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 2,
label = "VA <=> CBD",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.08e+26, 's^-1'), n=-5.73, Ea=(100700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(7.25e+36, 's^-1'), n=-9.56, Ea=(93340, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2400 K with MAE of 4.6%, 14.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(4.21e+14, 's^-1'), n=-1.92, Ea=(102300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.1e+18, 's^-1'), n=-3.6, Ea=(84820, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2400 K with MAE of 10.0%, 29.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.54e+56, 's^-1'), n=-12.84, Ea=(138500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.73e+44, 's^-1'), n=-10.77, Ea=(99010, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.3%, 3.0%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.22e+80, 's^-1'), n=-18.58, Ea=(173600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.53e+45, 's^-1'), n=-10.39, Ea=(101400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.7%, 4.3%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.5e+184, 's^-1'), n=-45.44, Ea=(319600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(4.38e+41, 's^-1'), n=-8.86, Ea=(102100, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.2%, 8.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.22e+38, 's^-1'), n=-7.57, Ea=(104000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(5.87e+176, 's^-1'), n=-51.29, Ea=(149900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.1%, 9.4%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
# Reverse of entry 32
# entry(
# index = 3,
# label = "VA <=> hcch + hcch",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.13e+62, 's^-1'), n=-14.55, Ea=(111800, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.41e+88, 's^-1'), n=-23.73, Ea=(113700, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.5%, 4.6%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.22e+68, 's^-1'), n=-16.04, Ea=(121600, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(3.04e+43, 's^-1'), n=-9.31, Ea=(98770, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 2.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(6.18e+48, 's^-1'), n=-10.91, Ea=(101100, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(3.97e+59, 's^-1'), n=-13.18, Ea=(118300, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 3.4%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.33e+51, 's^-1'), n=-10.54, Ea=(115800, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.35e+41, 's^-1'), n=-8.59, Ea=(98480, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.9%, 7.3%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.51e+31, 's^-1'), n=-5.44, Ea=(94500, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.44e+40, 's^-1'), n=-7.36, Ea=(111000, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 7.5%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(3.27e+36, 's^-1'), n=-6.15, Ea=(112200, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.82e+17, 's^-1'), n=-1.13, Ea=(89130, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.5%, 3.4%',
# ),
# ],
# ),
# longDesc =
# u"""
# Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
# Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
# """,
# )
# Reverse of entry 40
# entry(
# index = 4,
# label = "VA <=> hcch + cch2",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(6.24e+64, 's^-1'), n=-14.98, Ea=(112600, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(4.38e+86, 's^-1'), n=-22.6, Ea=(112700, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.4%, 3.9%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.03e+71, 's^-1'), n=-16.4, Ea=(121900, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.46e+47, 's^-1'), n=-10.04, Ea=(99810, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 2.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(3.7e+52, 's^-1'), n=-11.68, Ea=(102200, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.96e+62, 's^-1'), n=-13.84, Ea=(118900, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 3.6%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(5.4e+46, 's^-1'), n=-9.77, Ea=(101200, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.36e+56, 's^-1'), n=-11.73, Ea=(117300, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.3%, 5.8%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.86e+48, 's^-1'), n=-9.38, Ea=(114500, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(3.36e+39, 's^-1'), n=-7.53, Ea=(100200, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.9%, 5.3%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.61e+42, 's^-1'), n=-7.53, Ea=(114600, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.31e+33, 's^-1'), n=-5.72, Ea=(98900, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 5.3%',
# ),
# ],
# ),
# longDesc =
# u"""
# Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
# Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
# """,
# )
entry(
index = 5,
label = "VA <=> hcccch2 + h",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(9.56e+56, 's^-1'), n=-13.13, Ea=(116300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.1e+194, 's^-1'), n=-56.74, Ea=(163000, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.8%, 9.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.41e+65, 's^-1'), n=-14.94, Ea=(124900, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.19e+85, 's^-1'), n=-21.94, Ea=(125400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.5%, 4.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(4.02e+69, 's^-1'), n=-15.72, Ea=(133600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.48e+60, 's^-1'), n=-13.79, Ea=(119600, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 2.2%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(6.43e+63, 's^-1'), n=-13.74, Ea=(134300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.27e+53, 's^-1'), n=-11.77, Ea=(117700, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.3%, 5.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(8.53e+52, 's^-1'), n=-10.44, Ea=(131200, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(4.61e+42, 's^-1'), n=-8.37, Ea=(113100, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.0%, 8.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.39e+49, 's^-1'), n=-9.29, Ea=(134800, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(4.06e+23, 's^-1'), n=-2.48, Ea=(105700, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.9%, 4.1%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 6,
label = "VA <=> h2cccc + h2",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.32e+58, 's^-1'), n=-13.86, Ea=(116500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.49e+127, 's^-1'), n=-36.18, Ea=(136800, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.9%, 6.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.33e+66, 's^-1'), n=-15.61, Ea=(126400, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.62e+65, 's^-1'), n=-16.15, Ea=(117800, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.3%, 3.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.19e+69, 's^-1'), n=-16.01, Ea=(133700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(9.56e+59, 's^-1'), n=-14.1, Ea=(119400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.4%, 2.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.7e+64, 's^-1'), n=-14.46, Ea=(136100, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.61e+55, 's^-1'), n=-12.64, Ea=(120200, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.5%, 6.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.26e+46, 's^-1'), n=-9.84, Ea=(119000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(4.38e+56, 's^-1'), n=-11.92, Ea=(136900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.3%, 9.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(4.49e+44, 's^-1'), n=-8.37, Ea=(135300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.67e+35, 's^-1'), n=-6.88, Ea=(117900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.9%, 12.0%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 7,
label = "VA <=> hcccch + h2",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.89e+56, 's^-1'), n=-13.27, Ea=(111000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.63e+158, 's^-1'), n=-45.78, Ea=(143100, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.7%, 9.8%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.79e+61, 's^-1'), n=-14.05, Ea=(119400, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.87e+79, 's^-1'), n=-20.54, Ea=(118000, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.7%, 5.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.37e+63, 's^-1'), n=-14.18, Ea=(127100, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.69e+53, 's^-1'), n=-12.07, Ea=(111900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.3%, 2.3%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.51e+47, 's^-1'), n=-10.04, Ea=(110500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.58e+57, 's^-1'), n=-12.07, Ea=(127400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.4%, 5.6%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.11e+46, 's^-1'), n=-8.81, Ea=(123500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.95e+37, 's^-1'), n=-7.01, Ea=(106900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.8%, 7.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.5e+34, 's^-1'), n=-5.23, Ea=(117000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.64e+26, 's^-1'), n=-3.66, Ea=(102500, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 5.9%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
# Reverse of entry 0
# entry(
# index = 8,
# label = "B123 <=> VA",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(2.42e+64, 's^-1'), n=-15.26, Ea=(96560, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.55e+198, 's^-1'), n=-57.65, Ea=(140200, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 3.8%, 12.1%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(3.51e+66, 's^-1'), n=-15.52, Ea=(101800, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.21e+96, 's^-1'), n=-25.69, Ea=(103800, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 7.9%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.56e+73, 's^-1'), n=-17.15, Ea=(112700, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(6.21e+46, 's^-1'), n=-10.03, Ea=(87180, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.4%, 3.4%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.12e+54, 's^-1'), n=-12.34, Ea=(92140, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(3.31e+64, 's^-1'), n=-14.32, Ea=(109300, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 4.8%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(9.36e+47, 's^-1'), n=-10.29, Ea=(91660, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.88e+58, 's^-1'), n=-12.4, Ea=(109400, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 3.5%, 9.0%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.09e+49, 's^-1'), n=-9.57, Ea=(108000, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.31e+39, 's^-1'), n=-7.95, Ea=(89810, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 4.5%, 13.3%',
# ),
# ],
# ),
# longDesc =
# u"""
# Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
# Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
# """,
# )
entry(
index = 9,
label = "B123 <=> MCP",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.63e+81, 's^-1'), n=-19.7, Ea=(142900, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.41e+41, 's^-1'), n=-9.3, Ea=(84730, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2100 K with MAE of 1.2%, 3.2%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.33e+27, 's^-1'), n=-4.68, Ea=(92510, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.13e+26, 's^-1'), n=-4.95, Ea=(77030, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2300 K with MAE of 1.9%, 3.8%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(6.32e+45, 's^-1'), n=-9.45, Ea=(107900, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.31e+39, 's^-1'), n=-8.62, Ea=(80750, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 0.8%, 1.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.21e+106, 's^-1'), n=-25.07, Ea=(190300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(9.62e+42, 's^-1'), n=-9.09, Ea=(84230, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.9%, 4.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.68e+41, 's^-1'), n=-8.35, Ea=(86980, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.06e+183, 's^-1'), n=-53.22, Ea=(132800, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.5%, 9.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(6.68e+57, 's^-1'), n=-12.43, Ea=(105600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.22e+29, 's^-1'), n=-4.75, Ea=(79820, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 0.8%, 2.0%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 10,
label = "B123 <=> CBD",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.88e+14, 's^-1'), n=-2.71, Ea=(84380, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.42e+14, 's^-1'), n=-2.86, Ea=(80640, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2400 K with MAE of 7.9%, 16.8%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.83e+10, 's^-1'), n=-1.16, Ea=(86710, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(8.07e+13, 's^-1'), n=-2.22, Ea=(80770, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2400 K with MAE of 8.9%, 18.4%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.27e+12, 's^-1'), n=-0.98, Ea=(97860, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.62e+16, 's^-1'), n=-2.53, Ea=(82790, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 9.0%, 22.4%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.73e+82, 's^-1'), n=-19.47, Ea=(174600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.12e+32, 's^-1'), n=-6.89, Ea=(94440, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.6%, 3.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.42e+169, 's^-1'), n=-41.86, Ea=(294200, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.91e+34, 's^-1'), n=-7.06, Ea=(100900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.7%, 7.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.52e+39, 's^-1'), n=-7.95, Ea=(109700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.5e+178, 's^-1'), n=-52.47, Ea=(152900, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 4.0%, 11.2%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
# Reverse of entry 33
# entry(
# index = 11,
# label = "B123 <=> hcch + hcch",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(6.47e+58, 's^-1'), n=-13.77, Ea=(102400, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(4.09e+176, 's^-1'), n=-51.19, Ea=(140600, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.1%, 6.8%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(2.58e+62, 's^-1'), n=-14.41, Ea=(109900, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(3.19e+85, 's^-1'), n=-22.43, Ea=(110500, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 3.5%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(5.73e+64, 's^-1'), n=-14.69, Ea=(118200, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(5.37e+54, 's^-1'), n=-12.61, Ea=(102900, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 2.2%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.3e+49, 's^-1'), n=-10.89, Ea=(103400, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.14e+60, 's^-1'), n=-13.17, Ea=(121400, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.7%, 6.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.69e+51, 's^-1'), n=-10.55, Ea=(121800, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.57e+42, 's^-1'), n=-8.84, Ea=(103900, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 3.8%, 11.0%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(2.13e+40, 's^-1'), n=-7.26, Ea=(120100, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.9e+30, 's^-1'), n=-5.58, Ea=(102300, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 4.2%, 13.0%',
# ),
# ],
# ),
# longDesc =
# u"""
# Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
# Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
# """,
# )
# Reverse of entry 41
# entry(
# index = 12,
# label = "B123 <=> hcch + cch2",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.9e+60, 's^-1'), n=-13.85, Ea=(102100, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(4.11e+178, 's^-1'), n=-51.43, Ea=(140400, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.2%, 7.1%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.31e+63, 's^-1'), n=-14.3, Ea=(108400, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.38e+85, 's^-1'), n=-22.03, Ea=(108200, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.3%, 4.0%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(6.91e+52, 's^-1'), n=-11.82, Ea=(97590, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.73e+64, 's^-1'), n=-14.3, Ea=(114000, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 1.2%, 2.2%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(2.59e+50, 's^-1'), n=-10.96, Ea=(97950, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(5.57e+60, 's^-1'), n=-13.1, Ea=(114800, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 3.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.91e+46, 's^-1'), n=-9.71, Ea=(98780, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.04e+56, 's^-1'), n=-11.79, Ea=(115600, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 6.3%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.59e+50, 's^-1'), n=-9.72, Ea=(115700, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.15e+41, 's^-1'), n=-8.07, Ea=(98240, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 3.7%, 10.6%',
# ),
# ],
# ),
# longDesc =
# u"""
# Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
# Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
# """,
# )
entry(
index = 13,
label = "B123 <=> hcccch2 + h",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.49e+181, 's^-1'), n=-44.55, Ea=(316500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.59e+50, 's^-1'), n=-11.48, Ea=(104500, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.3%, 5.8%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.39e+53, 's^-1'), n=-11.84, Ea=(107200, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.49e+48, 's^-1'), n=-12.23, Ea=(92090, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 4.1%, 13.7%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.47e+60, 's^-1'), n=-13.41, Ea=(114700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.86e+97, 's^-1'), n=-25.55, Ea=(121400, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.4%, 4.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(4.51e+67, 's^-1'), n=-14.87, Ea=(124800, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.05e+50, 's^-1'), n=-10.36, Ea=(106300, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 0.9%, 2.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(6e+51, 's^-1'), n=-10.83, Ea=(107400, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.39e+61, 's^-1'), n=-12.83, Ea=(123800, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 4.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(7.14e+52, 's^-1'), n=-10.16, Ea=(121000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.58e+43, 's^-1'), n=-8.15, Ea=(104300, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.4%, 6.5%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 14,
label = "B123 <=> h2cccc + h2",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.59e+187, 's^-1'), n=-46.33, Ea=(328500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.69e+49, 's^-1'), n=-11.46, Ea=(102300, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.9%, 7.1%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.48e+52, 's^-1'), n=-11.83, Ea=(105600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.69e+194, 's^-1'), n=-57.12, Ea=(152000, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.8%, 13.3%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.16e+59, 's^-1'), n=-13.33, Ea=(113300, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.4e+90, 's^-1'), n=-23.86, Ea=(117500, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.5%, 4.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(3.28e+46, 's^-1'), n=-9.83, Ea=(103600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.1e+65, 's^-1'), n=-14.64, Ea=(123300, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.0%, 2.5%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.13e+48, 's^-1'), n=-10.25, Ea=(104500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.13e+58, 's^-1'), n=-12.36, Ea=(121700, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.3%, 4.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(9.55e+48, 's^-1'), n=-9.5, Ea=(118500, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.47e+39, 's^-1'), n=-7.48, Ea=(101300, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.7%, 7.5%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
entry(
index = 15,
label = "B123 <=> hcccch + h2",
degeneracy = 1.0,
kinetics = PDepArrhenius(
pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
arrhenius = [
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.23e+49, 's^-1'), n=-11.36, Ea=(94840, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(6.39e+190, 's^-1'), n=-56.33, Ea=(140800, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 3.3%, 10.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.02e+53, 's^-1'), n=-11.98, Ea=(100700, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.11e+93, 's^-1'), n=-25.25, Ea=(108200, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 1.6%, 4.9%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.41e+39, 's^-1'), n=-8.18, Ea=(90610, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3.58e+58, 's^-1'), n=-13.12, Ea=(110200, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 0.9%, 2.3%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(8.33e+41, 's^-1'), n=-8.92, Ea=(91940, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.12e+52, 's^-1'), n=-11, Ea=(108600, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 4.0%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.11e+45, 's^-1'), n=-8.85, Ea=(106200, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.99e+36, 's^-1'), n=-7.15, Ea=(89940, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.6%, 6.4%',
),
MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.35e+37, 's^-1'), n=-6.5, Ea=(102600, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(5.65e+28, 's^-1'), n=-4.81, Ea=(87060, 'cal/mol'), T0=(1, 'K')),
],
comment = 'fit btw. 600 and 2500 K with MAE of 2.4%, 6.8%',
),
],
),
longDesc =
u"""
Pressure dependent rates calculated using MESS with 1D hindered rotors and asymmetric Eckart tunneling
Based on electronic structure calculations at the CCSD(T)-F12b/cc-pVQZ-F12//M06-2X/MG3S level of theory
""",
)
# Reverse of entry 1
# entry(
# index = 16,
# label = "MCP <=> VA",
# degeneracy = 1.0,
# kinetics = PDepArrhenius(
# pressures = ([0.0009869, 0.009869, 0.09869, 0.9869, 9.869, 98.69], 'atm'),
# arrhenius = [
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(4.39e+59, 's^-1'), n=-13.52, Ea=(89830, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.53e+51, 's^-1'), n=-12.17, Ea=(55540, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2100 K with MAE of 0.8%, 2.1%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.08e+65, 's^-1'), n=-14.55, Ea=(102000, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(7.02e+48, 's^-1'), n=-11.14, Ea=(56230, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2300 K with MAE of 1.3%, 3.4%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(6.75e+92, 's^-1'), n=-21.42, Ea=(145500, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(1.88e+44, 's^-1'), n=-9.49, Ea=(56000, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.1%, 5.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(3.57e+183, 's^-1'), n=-44.43, Ea=(285500, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(8.81e+37, 's^-1'), n=-7.39, Ea=(54640, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 3.7%, 10.7%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(1.05e+37, 's^-1'), n=-6.85, Ea=(57240, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(2.89e+113, 's^-1'), n=-31.33, Ea=(79760, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 2.0%, 5.5%',
# ),
# MultiArrhenius(
# arrhenius = [
# Arrhenius(A=(5.81e+47, 's^-1'), n=-9.59, Ea=(71720, 'cal/mol'), T0=(1, 'K')),
# Arrhenius(A=(4.45e+23, 's^-1'), n=-3.1, Ea=(47920, 'cal/mol'), T0=(1, 'K')),
# ],
# comment = 'fit btw. 600 and 2500 K with MAE of 0.6%, 1.6%',
# ),