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Update C1_C2_Fluorine.py
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@SiddhaSharma @ChrisBNEU
SiddhaSharma authored and ChrisBNEU committed Aug 16, 2023
1 parent 2bd9f00 commit 9f71ee5
Showing 1 changed file with 2 additions and 258 deletions.
260 changes: 2 additions & 258 deletions input/thermo/libraries/C1_C2_Fluorine.py
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#!/ usr/bin/env python
# encoding: utf-8

name = "CFG_thermo"
name = "C1_C2_Fluorine"
shortDesc = u"Thermo File for C1 and C2 fluorinated species"
longDesc = u"""
ANL0 method extended to include Fluorine is used.
Expand Down Expand Up @@ -2115,261 +2115,6 @@

entry(
index = 86,
label = "H",
molecule =
"""
multiplicity 2
1 H u1 p0 c0
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15, 2.54737665e+04, -0.445574009], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18, 2.54738024e+04, -0.445864645], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""H <g> ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit FEB15""",
)

entry(
index = 87,
label = "H2",
molecule =
"""
1 H u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12, -921.173081, 0.547184736], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16, -797.948726, -0.84559132], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""H2 <g> ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit FEB15""",
)

entry(
index = 88,
label = "CH3",
molecule =
"""
multiplicity 2
1 C u1 p0 c0 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.61264389, 3.09209041e-03, 9.25474611e-07, -1.6577677e-09, 6.07243533e-13, 1.63849955e+04, 1.7999478], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.92198336, 5.37478625e-03, -1.99748367e-06, 2.97584806e-10, -1.71860088e-14, 1.65446753e+04, 5.25396822], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""CH3 <g> ATcT ver. 1.122, DHf298 = 146.374 0.078 kJ/mol - fit FEB15""",
)

entry(
index = 89,
label = "CH4",
molecule =
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[5.00701913, -0.0126484158, 4.66821073e-05, -4.59210565e-08, 1.57633618e-11, -1.02223522e+04, -4.04227377], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[1.68377091, 0.0100130251, -3.31267639e-06, 5.30233546e-10, -3.1337243e-14, -1.00187792e+04, 9.71477402], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""CH4 <g> ATcT ver. 1.122, DHf298 = -74.519 0.055 kJ/mol - fit FEB15""",
)

entry(
index = 90,
label = "O",
molecule =
"""
multiplicity 3
1 O u2 p2 c0
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.15906526, -3.21509999e-03, 6.49255543e-06, -5.98755115e-09, 2.06876117e-12, 2.91298453e+04, 2.09078344], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.5635554, -6.96013118e-05, 2.84669076e-08, -5.00880169e-12, 3.18531252e-16, 2.92253549e+04, 4.8138953], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""O <g, triplet> ATcT ver. 1.122, DHf298 = 249.229 0.002 kJ/mol - fit FEB15""",
)

entry(
index = 91,
label = "OH",
molecule =
"""
multiplicity 2
1 O u1 p2 c0 {2,S}
2 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.97585165, -2.28555291e-03, 4.33442882e-06, -3.5992664e-09, 1.2670693e-12, 3393.41137, -0.0355397262], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.84581721, 1.09723818e-03, -2.89121101e-07, 4.0909991e-11, -2.31382258e-15, 3717.0661, 5.80339915], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""OH <g> ATcT ver. 1.122, DHf298 = 37.490 0.026 kJ/mol - fit FEB15""",
)

entry(
index = 92,
label = "H2O",
molecule =
"""
1 O u0 p2 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[4.20147551, -2.05583546e-03, 6.56547207e-06, -5.5290696e-09, 1.78282605e-12, -3.02951268e+04, -0.860610906], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.73117512, 2.95136995e-03, -8.35359785e-07, 1.26088593e-10, -8.40531676e-15, -2.99170285e+04, 6.55183], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""H2O <g> ATcT ver. 1.122, DHf298 = -241.834 0.026 kJ/mol - fit FEB15""",
)

entry(
index = 93,
label = "O2",
molecule =
"""
1 O u0 p2 c0 {2,D}
2 O u0 p2 c0 {1,D}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.78446324, -3.01443921e-03, 9.89939387e-06, -9.74638732e-09, 3.27154648e-12, -1064.09971, 3.64978147], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.48049505, 1.04091268e-03, -3.8872698e-07, 6.58742056e-11, -3.97789397e-15, -1156.39435, 4.38635511], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""O2 <g, triplet> ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit FEB15""",
)

entry(
index = 94,
label = "HO2",
molecule =
"""
multiplicity 2
1 O u1 p2 c0 {2,S}
2 O u0 p2 c0 {1,S} {3,S}
3 H u0 p0 c0 {2,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[4.2625125, -4.45642032e-03, 2.05164934e-05, -2.35794011e-08, 9.05614257e-12, 262.442356, 3.88223684], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[4.1056401, 2.04046836e-03, -3.65877562e-07, 1.85973044e-11, 4.98818315e-16, 43.2898769, 3.30808126], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""HO2 <g> ATcT ver. 1.122, DHf298 = 12.26 0.16 kJ/mol - fit FEB15""",
)

entry(
index = 95,
label = "H2O2",
molecule =
"""
1 O u0 p2 c0 {2,S} {3,S}
2 O u0 p2 c0 {1,S} {4,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[4.2385416, -2.49610911e-04, 1.59857901e-05, -2.06919945e-08, 8.2976632e-12, -1.76486003e+04, 3.58850097], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[4.5401748, 4.15970971e-03, -1.30876777e-06, 2.00823615e-10, -1.15509243e-14, -1.79514029e+04, 0.855881745], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u""" """,
longDesc = u"""H2O2 <g> ATcT ver. 1.122, DHf298 = -135.457 0.062 kJ/mol - fit FEB15""",
)

entry(
index = 96,
label = "HCO",
molecule =
"""
multiplicity 2
1 C u1 p0 c0 {2,D} {3,S}
2 O u0 p2 c0 {1,D}
3 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.97074749E+00, -1.49121608E-03, 9.54041776E-06, -8.82720349E-09, 2.67645129E-12, 3.84203291E+03, 4.44660361E+00], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[3.85781113E+00, 2.64113950E-03, -7.44177294E-07, 1.23313230E-10, -8.88958718E-15, 3.61642883E+03, 3.92451197E+00], Tmin=(1000,'K'), Tmax=(3000,'K')),
],
Tmin = (200,'K'),
Tmax = (3000,'K'),
),
shortDesc = u""" """,
longDesc = u"""HCO <g> ATcT ver. 1.122""",
)

entry(
index = 97,
label = "CH2O",
molecule =
"""
1 C u0 p0 c0 {2,D} {3,S} {4,S}
2 O u0 p2 c0 {1,D}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[4.77187231E+00, -9.76266155E-03, 3.70121918E-05, -3.76921617E-08, 1.31326646E-11, -1.43798106E+04, 6.96585679E-01], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.91332516E+00, 6.70039926E-03, -2.55520684E-06, 4.27795142E-10, -2.44072521E-14, -1.44622358E+04, 7.43822875E+00], Tmin=(1000,'K'), Tmax=(3000,'K')),
],
Tmin = (200,'K'),
Tmax = (3000,'K'),
),
shortDesc = u""" """,
longDesc = u"""HCO <g> ATcT ver. 1.122""",
)

entry(
index = 98,
label = "CH2FO",
molecule =
"""
Expand All @@ -2392,9 +2137,8 @@
longDesc = u"""Hf(0 K) = -47.23 kcal/mol (ANL0); Hf(298 K) = -49.01 (kcal/mol). partition function via MESS, conversion via automech.""",
)


entry(
index = 99,
index = 87,
label = "CHF2OH",
molecule =
"""
Expand Down

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