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SiddhaSharmaChrisBNEU
SiddhaSharma
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ChrisBNEU
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Update C1_C2_Fluorine.py
update
1 parent 2bd9f00 commit 9f71ee5

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‎input/thermo/libraries/C1_C2_Fluorine.py‎

Lines changed: 2 additions & 258 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
#!/ usr/bin/env python
22
# encoding: utf-8
33

4-
name = "CFG_thermo"
4+
name = "C1_C2_Fluorine"
55
shortDesc = u"Thermo File for C1 and C2 fluorinated species"
66
longDesc = u"""
77
ANL0 method extended to include Fluorine is used.
@@ -2115,261 +2115,6 @@
21152115

21162116
entry(
21172117
index = 86,
2118-
label = "H",
2119-
molecule =
2120-
"""
2121-
multiplicity 2
2122-
1 H u1 p0 c0
2123-
""",
2124-
thermo = NASA(
2125-
polynomials = [
2126-
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')),
2127-
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')),
2128-
],
2129-
Tmin = (200,'K'),
2130-
Tmax = (6000,'K'),
2131-
),
2132-
shortDesc = u""" """,
2133-
longDesc = u"""H <g> ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit FEB15""",
2134-
)
2135-
2136-
entry(
2137-
index = 87,
2138-
label = "H2",
2139-
molecule =
2140-
"""
2141-
1 H u0 p0 c0 {2,S}
2142-
2 H u0 p0 c0 {1,S}
2143-
""",
2144-
thermo = NASA(
2145-
polynomials = [
2146-
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')),
2147-
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')),
2148-
],
2149-
Tmin = (200,'K'),
2150-
Tmax = (6000,'K'),
2151-
),
2152-
shortDesc = u""" """,
2153-
longDesc = u"""H2 <g> ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit FEB15""",
2154-
)
2155-
2156-
entry(
2157-
index = 88,
2158-
label = "CH3",
2159-
molecule =
2160-
"""
2161-
multiplicity 2
2162-
1 C u1 p0 c0 {2,S} {3,S} {4,S}
2163-
2 H u0 p0 c0 {1,S}
2164-
3 H u0 p0 c0 {1,S}
2165-
4 H u0 p0 c0 {1,S}
2166-
""",
2167-
thermo = NASA(
2168-
polynomials = [
2169-
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')),
2170-
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')),
2171-
],
2172-
Tmin = (200,'K'),
2173-
Tmax = (6000,'K'),
2174-
),
2175-
shortDesc = u""" """,
2176-
longDesc = u"""CH3 <g> ATcT ver. 1.122, DHf298 = 146.374 0.078 kJ/mol - fit FEB15""",
2177-
)
2178-
2179-
entry(
2180-
index = 89,
2181-
label = "CH4",
2182-
molecule =
2183-
"""
2184-
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2185-
2 H u0 p0 c0 {1,S}
2186-
3 H u0 p0 c0 {1,S}
2187-
4 H u0 p0 c0 {1,S}
2188-
5 H u0 p0 c0 {1,S}
2189-
""",
2190-
thermo = NASA(
2191-
polynomials = [
2192-
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')),
2193-
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')),
2194-
],
2195-
Tmin = (200,'K'),
2196-
Tmax = (6000,'K'),
2197-
),
2198-
shortDesc = u""" """,
2199-
longDesc = u"""CH4 <g> ATcT ver. 1.122, DHf298 = -74.519 0.055 kJ/mol - fit FEB15""",
2200-
)
2201-
2202-
entry(
2203-
index = 90,
2204-
label = "O",
2205-
molecule =
2206-
"""
2207-
multiplicity 3
2208-
1 O u2 p2 c0
2209-
""",
2210-
thermo = NASA(
2211-
polynomials = [
2212-
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')),
2213-
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')),
2214-
],
2215-
Tmin = (200,'K'),
2216-
Tmax = (6000,'K'),
2217-
),
2218-
shortDesc = u""" """,
2219-
longDesc = u"""O <g, triplet> ATcT ver. 1.122, DHf298 = 249.229 0.002 kJ/mol - fit FEB15""",
2220-
)
2221-
2222-
entry(
2223-
index = 91,
2224-
label = "OH",
2225-
molecule =
2226-
"""
2227-
multiplicity 2
2228-
1 O u1 p2 c0 {2,S}
2229-
2 H u0 p0 c0 {1,S}
2230-
""",
2231-
thermo = NASA(
2232-
polynomials = [
2233-
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')),
2234-
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')),
2235-
],
2236-
Tmin = (200,'K'),
2237-
Tmax = (6000,'K'),
2238-
),
2239-
shortDesc = u""" """,
2240-
longDesc = u"""OH <g> ATcT ver. 1.122, DHf298 = 37.490 0.026 kJ/mol - fit FEB15""",
2241-
)
2242-
2243-
entry(
2244-
index = 92,
2245-
label = "H2O",
2246-
molecule =
2247-
"""
2248-
1 O u0 p2 c0 {2,S} {3,S}
2249-
2 H u0 p0 c0 {1,S}
2250-
3 H u0 p0 c0 {1,S}
2251-
""",
2252-
thermo = NASA(
2253-
polynomials = [
2254-
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')),
2255-
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')),
2256-
],
2257-
Tmin = (200,'K'),
2258-
Tmax = (6000,'K'),
2259-
),
2260-
shortDesc = u""" """,
2261-
longDesc = u"""H2O <g> ATcT ver. 1.122, DHf298 = -241.834 0.026 kJ/mol - fit FEB15""",
2262-
)
2263-
2264-
entry(
2265-
index = 93,
2266-
label = "O2",
2267-
molecule =
2268-
"""
2269-
1 O u0 p2 c0 {2,D}
2270-
2 O u0 p2 c0 {1,D}
2271-
""",
2272-
thermo = NASA(
2273-
polynomials = [
2274-
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')),
2275-
],
2276-
Tmin = (200,'K'),
2277-
Tmax = (6000,'K'),
2278-
),
2279-
shortDesc = u""" """,
2280-
longDesc = u"""O2 <g, triplet> ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit FEB15""",
2281-
)
2282-
2283-
entry(
2284-
index = 94,
2285-
label = "HO2",
2286-
molecule =
2287-
"""
2288-
multiplicity 2
2289-
1 O u1 p2 c0 {2,S}
2290-
2 O u0 p2 c0 {1,S} {3,S}
2291-
3 H u0 p0 c0 {2,S}
2292-
""",
2293-
thermo = NASA(
2294-
polynomials = [
2295-
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')),
2296-
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')),
2297-
],
2298-
Tmin = (200,'K'),
2299-
Tmax = (6000,'K'),
2300-
),
2301-
shortDesc = u""" """,
2302-
longDesc = u"""HO2 <g> ATcT ver. 1.122, DHf298 = 12.26 0.16 kJ/mol - fit FEB15""",
2303-
)
2304-
2305-
entry(
2306-
index = 95,
2307-
label = "H2O2",
2308-
molecule =
2309-
"""
2310-
1 O u0 p2 c0 {2,S} {3,S}
2311-
2 O u0 p2 c0 {1,S} {4,S}
2312-
3 H u0 p0 c0 {1,S}
2313-
4 H u0 p0 c0 {2,S}
2314-
""",
2315-
thermo = NASA(
2316-
polynomials = [
2317-
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')),
2318-
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')),
2319-
],
2320-
Tmin = (200,'K'),
2321-
Tmax = (6000,'K'),
2322-
),
2323-
shortDesc = u""" """,
2324-
longDesc = u"""H2O2 <g> ATcT ver. 1.122, DHf298 = -135.457 0.062 kJ/mol - fit FEB15""",
2325-
)
2326-
2327-
entry(
2328-
index = 96,
2329-
label = "HCO",
2330-
molecule =
2331-
"""
2332-
multiplicity 2
2333-
1 C u1 p0 c0 {2,D} {3,S}
2334-
2 O u0 p2 c0 {1,D}
2335-
3 H u0 p0 c0 {1,S}
2336-
""",
2337-
thermo = NASA(
2338-
polynomials = [
2339-
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')),
2340-
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')),
2341-
],
2342-
Tmin = (200,'K'),
2343-
Tmax = (3000,'K'),
2344-
),
2345-
shortDesc = u""" """,
2346-
longDesc = u"""HCO <g> ATcT ver. 1.122""",
2347-
)
2348-
2349-
entry(
2350-
index = 97,
2351-
label = "CH2O",
2352-
molecule =
2353-
"""
2354-
1 C u0 p0 c0 {2,D} {3,S} {4,S}
2355-
2 O u0 p2 c0 {1,D}
2356-
3 H u0 p0 c0 {1,S}
2357-
4 H u0 p0 c0 {1,S}
2358-
""",
2359-
thermo = NASA(
2360-
polynomials = [
2361-
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')),
2362-
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')),
2363-
],
2364-
Tmin = (200,'K'),
2365-
Tmax = (3000,'K'),
2366-
),
2367-
shortDesc = u""" """,
2368-
longDesc = u"""HCO <g> ATcT ver. 1.122""",
2369-
)
2370-
2371-
entry(
2372-
index = 98,
23732118
label = "CH2FO",
23742119
molecule =
23752120
"""
@@ -2392,9 +2137,8 @@
23922137
longDesc = u"""Hf(0 K) = -47.23 kcal/mol (ANL0); Hf(298 K) = -49.01 (kcal/mol). partition function via MESS, conversion via automech.""",
23932138
)
23942139

2395-
23962140
entry(
2397-
index = 99,
2141+
index = 87,
23982142
label = "CHF2OH",
23992143
molecule =
24002144
"""

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