diff --git a/input/thermo/libraries/C1_C2_Fluorine.py b/input/thermo/libraries/C1_C2_Fluorine.py new file mode 100644 index 0000000000..2ec75b55dc --- /dev/null +++ b/input/thermo/libraries/C1_C2_Fluorine.py @@ -0,0 +1,2162 @@ +#!/ usr/bin/env python +# encoding: utf-8 + +name = "C1_C2_Fluorine" +shortDesc = u"Thermo File for C1 and C2 fluorinated species" +longDesc = u""" +ANL0 method extended to include Fluorine is used. + +Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions. +Siddha Sharma, Kento Abeywardane, and C. Franklin Goldsmith. +The Journal of Physical Chemistry A 2023 127 (6), 1499-1511, DOI: 10.1021/acs.jpca.2c06623T + + +""" +entry( + index = 0, + label = "F", + molecule = +""" +multiplicity 2 +1 F u1 p3 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4193242, 2.93848449e-03, -8.91441625e-06, 9.90063549e-09, -3.78936967e-12, 8998.3259, 4.73388583], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.73547309, -3.18376264e-04, 1.80404747e-07, -4.76650983e-11, 4.82178946e-15, 9007.23724, 3.62700929], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = u"""Hf(0 K) = 18.95 kcal/mol (ANL0); Hf(298 K) = 19.45 (kcal/mol). partition function via MESS, conversion via automech""", +) + +entry( + index = 1, + label = "F2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.05475955E+00, 2.39284287E-03, 1.02445470E-06, -4.21369121E-09, 2.20531535E-12,-1.01889608E+03, 6.25912496E+00], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.88707643E+00, 7.48865564E-04,-1.61882213E-07,-1.33318562E-11, 2.95334585E-15, -1.24339610E+03, 1.89730015E+00], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = u"""Hf(0 K) = 0.0 kcal/mol (ANL0). ATcT ver 1.124, fit January 2023""", +) + +entry( + index = 2, + label = "HF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47861056E+00, 2.30210129E-04,-7.26207054E-07, 8.90789862E-10,-2.44257848E-13,-3.38440904E+04, 1.03719885E+00], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92408264E+00, 8.52279140E-04, -1.60115398E-07, 1.31455482E-11, -2.46281644E-16, -3.36186854E+04, 4.19417238E+00], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = u"""Hf(0 K) = -65.17 kcal/mol (ANL0). HF ATcT ver. 1.124, DHf298 = -272.727 ± 0.019 kJ/mol - fit JAN23. polynomial from ATcT""", +) + +entry( + index = 3, + label = "CF", + molecule = +""" +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 F u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84369209E+00,-3.50188886E-03, 1.29819685E-05,-1.43766790E-08, 5.35553536E-12, 2.85946414E+04, 4.30541730E+00], Tmin=(100,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.76688366E+00, 7.72455711E-04,-2.81687813E-07, 4.79035640E-11,-2.92695193E-15, 2.84210431E+04, 3.72489614E+00], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = u"""Hf(0 K) = 58.19 kcal/mol (ANL0). CF ATcT ver. 1.124, DHf298 = 246.72 ± 0.12 kJ/mol - fit JAN23. polynomial from ATcT""", +) + +entry( + index = 4, + label = "CHF", + molecule = +""" +multiplicity 1 +1 C u0 p1 c0 {2,S} {3,S} +2 F u0 p3 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.44899439, -5.68990301e-03, 2.16897836e-05, -2.28311208e-08, 8.17372154e-12, 1.66128322e+04, 2.40536115], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.86475765, 4.88458805e-03, -2.5223093e-06, 6.24855712e-10, -6.04163955e-14, 1.67633545e+04, 9.12031189], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = 35.38 kcal/mol (ANL0); Hf(298 K) = 35.45 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 5, + label = "CHF(T)", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 F u0 p3 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30446655, -4.90241108e-03, 2.19779829e-05, -2.52270701e-08, 9.6421829e-12, 2.41242421e+04, 3.96478878], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.37631926, 3.87567905e-03, -1.84589811e-06, 4.28329224e-10, -3.92782763e-14, 2.41270804e+04, 7.37861901], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = 50.28 kcal/mol (ANL0); Hf(298 K) = 50.35 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 6, + label = "CH2F", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 F u0 p3 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77938639, -3.9761268e-04, 1.87718416e-05, -2.40689064e-08, 9.55051041e-12, -4993.31979, 6.23834236], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.20982001, 6.97057987e-03, -3.20030736e-06, 7.19313063e-10, -6.41861685e-14, -5057.91555, 7.93158384], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -6.64 kcal/mol (ANL0); Hf(298 K) = -7.47 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 7, + label = "CH3F", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 F u0 p3 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=[5.13884995, -0.01522257, 6.07163912e-05, -6.52865359e-08, 2.38092602e-11, -2.96183839e+04, -0.155798184], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.09543626, 0.0130467027, -6.3468948e-06, 1.49984057e-09, -1.39689327e-13, -2.92619821e+04, 16.7625962], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -54.40 kcal/mol (ANL0); Hf(298 K) = -56.33 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 8, + label = "CF2", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65163442, 5.18866653e-04, 1.52247353e-05, -2.21767603e-08, 9.27643387e-12, -2.4486645e+04, 7.48151723], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.59662945, 3.42444206e-03, -2.0202923e-06, 5.51455076e-10, -5.73243175e-14, -2.49513874e+04, 1.42802895], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = -46.37 kcal/mol (ANL0); Hf(298 K) = -46.26 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 9, + label = "CF2(T)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u2 p0 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67009489, 2.31202126e-03, 8.41229465e-06, -1.37130948e-08, 5.81157528e-12, 3986.77477, 8.29624589], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.60518097, 3.40196683e-03, -2.00413888e-06, 5.46698342e-10, -5.68160227e-14, 3587.59038, 2.66900468], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = 10.24 kcal/mol (ANL0); Hf(298 K) = 10.40 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 10, + label = "CHF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80077977, -1.68643237e-03, 2.92795649e-05, -3.86542877e-08, 1.55755441e-11, -3.05196133e+04, 8.6212524], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.09781181, 7.11977695e-03, -3.7596166e-06, 9.50799123e-10, -9.36026598e-14, -3.09741319e+04, 4.99840022], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -57.33 kcal/mol (ANL0); Hf(298 K) = -58.17 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 11, + label = "CH2F2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.37317686, -7.71427672e-03, 4.92370006e-05, -5.80822441e-08, 2.2123818e-11, -5.55282863e+04, 5.28732619], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.73057188, 0.0119968871, -6.16999426e-06, 1.5279607e-09, -1.47950731e-13, -5.57204624e+04, 10.324247], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -105.94 kcal/mol (ANL0); Hf(298 K) = -107.78 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 12, + label = "CF3", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46154028, 0.012950989, -2.16596832e-06, -9.8060505e-09, 5.70993719e-12, -5.75635077e+04, 14.0623986], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91197113, 5.85949131e-03, -3.47369564e-06, 9.51960392e-10, -9.9279589e-14, -5.855994e+04, -4.16067146], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Hf(0 K) = -111.18 kcal/mol (ANL0); Hf(298 K) = -111.86 (kcal/mol)""", + longDesc = u"""partition function via MESS, conversion via automech.""", +) + +entry( + index = 13, + label = "CHF3", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90173834, 7.36063374e-03, 1.92369637e-05, -3.26727174e-08, 1.40244111e-11, -8.50995183e+04, 11.8531926], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.94386987, 0.0101602618, -5.5471806e-06, 1.43839185e-09, -1.4431344e-13, -8.59741148e+04, -0.489096854], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -164.84 kcal/mol (ANL0); Hf(298 K) = -166.52 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 14, + label = "CF4", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.12886163, 0.0269669118, -2.32266221e-05, 5.92826358e-09, 1.04127288e-12, -1.13621904e+05, 17.8860148], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.3749656, 8.0910984e-03, -4.81102763e-06, 1.32179412e-09, -1.38142724e-13, -1.15181132e+05, -13.762183], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -221.68 kcal/mol (ANL0); Hf(298 K) = -223.12 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 15, + label = "OF", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 F u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12523435E+00,-4.05489906E-03, 1.48376058E-05,-1.71470326E-08, 6.66439670E-12, 1.21878876E+04, 3.19599877E+00], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.29579412E+00,-1.53396225E-05, 2.06380037E-07,-6.67261993E-11, 5.19689372E-15,1.19363867E+04, 1.26523156E+00], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 26.54 kcal/mol (ANL0). FO ATcT ver. 1.124, DHf298 = 110.90 ± 0.14 kJ/mol - fit JAN23. partition function via MESS, conversion via automech.""", +) + +entry( + index = 16, + label = "FOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 F u0 p3 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01427827, -2.24815893e-03, 1.58056202e-05, -1.97272454e-08, 7.87692696e-12, -1.17278465e+04, 4.49581402], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.91008189, 2.65833789e-03, -1.02774881e-06, 1.95623141e-10, -1.48729696e-14, -1.18681327e+04, 4.05775859], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -20.22 kcal/mol (ANL0); Hf(298 K) = -20.92 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 17, + label = "F2O", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.80546077, 0.0102440633, -8.08223326e-06, 1.08048406e-10, 1.62921486e-12, 1654.71494, 11.028197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.50548399, 2.19029088e-03, -1.31768027e-06, 3.64783273e-10, -3.83238319e-14, 996.050938, -2.62010033], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 6.27 kcal/mol (ANL0); Hf(298 K) = 5.72 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 18, + label = "FOO", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09573104, 0.0113826157, -1.7233058e-05, 1.38769848e-08, -4.52972342e-12, 1495.69342, 10.7381197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09030167, 2.70913318e-03, -1.59858244e-06, 4.37280609e-10, -4.55829164e-14, 1089.47013, 1.17522481], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 6.02 kcal/mol (ANL0); Hf(298 K) = 5.56 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 19, + label = "FOOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.24513645, 0.0162412373, -1.45288921e-05, 4.48516893e-09, 2.16757296e-13, -6948.6866, 14.4170111], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.95496734, 4.81484445e-03, -2.7882228e-06, 7.56373861e-10, -7.85549623e-14, -7867.61627, -4.33677485], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -9.89 kcal/mol (ANL0); Hf(298 K) = -11.28 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 20, + label = "FOOF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 F u0 p3 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.65951099, 0.0294089843, -4.36141196e-05, 3.04949699e-08, -8.25886128e-12, 2029.1131, 17.0475212], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.11219327, 2.95182744e-03, -1.81630974e-06, 4.93370239e-10, -5.05968794e-14, 731.153014, -14.0193097], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 7.95 kcal/mol (ANL0); Hf(298 K) = 6.96 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 21, + label = "FCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44442764, 3.58299017e-03, 3.3175635e-06, -7.17713557e-09, 3.14601149e-12, -2.25576575e+04, 9.13877709], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.06597351, 3.97110832e-03, -2.26619886e-06, 6.0487021e-10, -6.18959515e-14, -2.28159283e+04, 5.45702826], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -42.57 kcal/mol (ANL0); Hf(298 K) = -42.44 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 22, + label = "CHFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75304076, -1.54852861e-03, 2.57217119e-05, -3.26531112e-08, 1.28244723e-11, -4.72465247e+04, 7.84452039], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.35899933, 7.98029314e-03, -4.19403281e-06, 1.05585946e-09, -1.03534032e-13, -4.74866206e+04, 7.99119076], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -90.60 kcal/mol (ANL0); Hf(298 K) = -91.47 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 23, + label = "CF2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21606409, 0.013238051, -4.23784631e-06, -6.67863953e-09, 4.37910484e-12, -7.41605798e+04, 14.772971], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.20117804, 6.61606316e-03, -3.82471522e-06, 1.0303664e-09, -1.06158338e-13, -7.50026091e+04, -0.880396197], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -144.24 kcal/mol (ANL0); Hf(298 K) = -144.99 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 24, + label = "CHFOH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.98987411, 0.0237844606, -3.05105383e-05, 1.92339391e-08, -4.45640877e-12, -2.89505662e+04, 15.2412918], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.13453313, 5.92177455e-03, -2.48968364e-06, 5.17915265e-10, -4.32125545e-14, -2.97078004e+04, -4.40136414], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -53.45 kcal/mol (ANL0); Hf(298 K) = -54.72 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 25, + label = "CHF2O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.47349156, 0.0117065615, 1.0433728e-05, -2.54481526e-08, 1.18740003e-11, -5.03665081e+04, 15.1612275], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.4906119, 9.58783345e-03, -5.27510353e-06, 1.37467204e-09, -1.38385117e-13, -5.13912163e+04, -1.64500285], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -95.89 kcal/mol (ANL0); Hf(298 K) = -97.50 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 26, + label = "CF2OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.11538489, 0.0160666213, -9.47228932e-06, -1.54679459e-09, 2.48528582e-12, -5.61262127e+04, 12.6285668], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.6877712, 6.55736453e-03, -3.35120285e-06, 8.363612e-10, -8.20859446e-14, -5.70666474e+04, -5.75243238], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -107.18 kcal/mol (ANL0); Hf(298 K) = -108.44 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 27, + label = "CF3O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.79814049, 0.0255607305, -2.18881631e-05, 5.3104816e-09, 1.14830319e-12, + -7.70569173e+04, 16.9982065], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.78726745, 7.5152445e-03, -4.47481513e-06, 1.23045799e-09, -1.28662165e-13, + -7.85523516e+04, -13.3551556], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -148.92 kcal/mol (ANL0); Hf(298 K) = -150.17 (kcal/mol) partition function via MESS, conversion via automech.""", +) + +entry( + index = 28, + label = "CF3OO", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.45335839, 0.0387514652, -4.70607911e-05, 2.73561158e-08, -6.13621231e-12, -7.80138572e+04, 19.9771821], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.90425321, 8.11280099e-03, -4.85106614e-06, 1.33823027e-09, -1.40282366e-13, -7.99100428e+04, -21.6920834], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -149.82 kcal/mol (ANL0); Hf(298 K) = -151.47 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 29, + label = "CH2FOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78369937, 7.70382916e-04, 3.72406084e-05, -5.06195155e-08, 2.05267187e-11, -5.24864185e+04, 8.64847277], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.24798348, 0.0119655534, -5.73318156e-06, 1.34693696e-09, -1.25398329e-13, -5.30848809e+04, 3.5739147], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -98.95 kcal/mol (ANL0); Hf(298 K) = -101.52 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 30, + label = "CF3OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21923787, 0.0232234134, -1.02697162e-05, -8.47151864e-09, 6.57782403e-12, -1.11067635e+05, 15.8406104], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.90029624, 9.12605266e-03, -4.8757605e-06, 1.25432841e-09, -1.25676409e-13, -1.1258876e+05, -13.5684416], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -215.45 kcal/mol (ANL0); Hf(298 K) = -217.56 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 31, + label = "HCCF", + molecule = +""" +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3152257, 0.0276494121, -4.82398959e-05, 4.20639331e-08, -1.40267248e-11, 1.13565522e+04, 13.8972542], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42697897, 5.31806104e-03, -2.51260704e-06, 5.83315866e-10, -5.37986483e-14, 1.07436139e+04, -4.70438365], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 24.93 kcal/mol (ANL0); Hf(298 K) = 25.09 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 32, + label = "CCHF", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68326384, 5.5588176e-03, 6.38916043e-06, -1.30397063e-08, 5.80716935e-12, 3.47768102e+04, 7.40824404], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5400845, 6.45826186e-03, -3.35610502e-06, 8.38185311e-10, -8.17217469e-14, 3.44269946e+04, 2.30898396], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 71.65 kcal/mol (ANL0); Hf(298 K) = 71.85 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 33, + label = "FCCF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 F u0 p3 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70298401, 0.0203644476, -3.5352521e-05, 3.17660905e-08, -1.10385741e-11, -1199.23353, 4.57143464], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.5181303, 5.02535538e-03, -2.73881937e-06, 7.0875438e-10, -7.09936927e-14, -1645.24966, -8.23211537], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 0.42 kcal/mol (ANL0); Hf(298 K) = 1.10 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 34, + label = "CCF2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61879059, 0.016978508, -1.82955248e-05, 1.02336679e-08, -2.42015483e-12, 1.43824379e+04, 12.4299234], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91060304, 5.75850601e-03, -3.37803361e-06, 9.19726209e-10, -9.55148375e-14, 1.35916868e+04, -4.02436787], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 31.06 kcal/mol (ANL0); Hf(298 K) = 31.35 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 35, + label = "CHFCH", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.06356203, 0.0147856747, -2.86448415e-06, -9.37098546e-09, 5.69875075e-12, 1.30739406e+04, 14.9213242], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.68762709, 9.13938028e-03, -4.48556637e-06, 1.07214897e-09, -1.01072093e-13, 1.23625645e+04, 1.2206714], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 29.28 kcal/mol (ANL0); Hf(298 K) = 28.43 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 36, + label = "CH2CF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5682804, 0.0109222242, 4.85413798e-06, -1.57205629e-08, 7.60497459e-12, 1.18574435e+04, 12.8268119], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.29176785, 9.69460151e-03, -4.80469113e-06, 1.15708826e-09, -1.09712163e-13, 1.12909017e+04, 3.28120763], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = 26.94 kcal/mol (ANL0); Hf(298 K) = 26.08 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 37, + label = "CF2CH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.930512786, 0.0293396794, -3.61984796e-05, 2.26923854e-08, -5.64796755e-12, -1.04570112e+04, 20.6428286], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.4544182, 7.88406376e-03, -4.18152304e-06, 1.06478414e-09, -1.05612651e-13, -1.16269983e+04, -6.24420915], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -17.54 kcal/mol (ANL0); Hf(298 K) = -18.19 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 38, + label = "CHFCF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28113161, 0.0109839101, 6.56114891e-06, -1.8799085e-08, 8.92624379e-12, -6771.06643, 11.5803137], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.70012562, 8.92667012e-03, -4.77180618e-06, 1.21946768e-09, -1.21107816e-13, -7578.95661, -1.81680046], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -9.91 kcal/mol (ANL0); Hf(298 K) = -10.49 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 39, + label = "CF2CF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82590808, 0.0242171167, -2.79887713e-05, 1.73080368e-08, -4.58130477e-12, -2.85585415e+04, 13.768787], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.41129435, 7.83994269e-03, -4.58806786e-06, 1.24719316e-09, -1.29376913e-13, -2.96307499e+04, -8.9884845], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -53.14 kcal/mol (ANL0); Hf(298 K) = -53.37 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 40, + label = "CH2CHF", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.79571041, 5.25068619e-03, 3.02044739e-05, -4.54139046e-08, 1.91479844e-11, -1.84086168e+04, 11.879773], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.68249681, 0.0134347288, -6.53645477e-06, 1.54905986e-09, -1.4488036e-13, -1.90226164e+04, 5.10938602], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -32.20 kcal/mol (ANL0); Hf(298 K) = -34.09 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 41, + label = "CH2CF2", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.14782739, 0.0231962881, -1.00035951e-05, -7.45436392e-09, 5.94861218e-12, -4.3385447e+04, 18.8964912], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.60045678, 0.0120063108, -6.14504866e-06, 1.52044809e-09, -1.47398267e-13, -4.45537708e+04, -4.06808029], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -81.98 kcal/mol (ANL0); Hf(298 K) = -83.69 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 42, + label = "CHFCHF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8351033, 0.0111087606, 1.77987045e-05, -3.43683453e-08, 1.5397589e-11, -3.86600799e+04, 12.3003259], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.29106003, 0.0124415345, -6.39172606e-06, 1.58472793e-09, -1.53784332e-13, -3.95969404e+04, -1.99889525], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -72.36 kcal/mol (ANL0); Hf(298 K) = -73.97 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 43, + label = "CHFCF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.07601448, 0.0265134825, -2.14317925e-05, 5.98461326e-09, 4.77219759e-13, -6.14852119e+04, 16.2976673], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.14357143, 0.0111323474, -6.07424291e-06, 1.57620588e-09, -1.58344267e-13, -6.27521699e+04, -9.37705558], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -117.69 kcal/mol (ANL0); Hf(298 K) = -118.96 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 44, + label = "CF2CF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97197671, 0.038262241, -5.33417376e-05, 3.98819598e-08, -1.23195031e-11, -8.27744501e+04, 15.3983231], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.90664558, 9.96111722e-03, -5.83609496e-06, 1.58817688e-09, -1.64907909e-13, -8.42512446e+04, -18.2304245], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -159.89 kcal/mol (ANL0); Hf(298 K) = -160.73 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 45, + label = "CH3CF", + molecule = +""" +multiplicity 1 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p1 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05673123, -4.20077535e-04, 3.80570386e-05, -5.00269145e-08, 2.00392878e-11, 7606.87682, 8.74716968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.52113416, 0.0133526046, -6.60105409e-06, 1.58266903e-09, -1.49288114e-13, 7277.48301, 8.84725679], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = 19.61 kcal/mol (ANL0); Hf(298 K) = 17.97 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 46, + label = "CH3CF(T)", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u2 p0 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.53500906, -7.54158281e-03, 4.94838362e-05, -5.7653285e-08, 2.18173797e-11, 1.82561045e+04, 2.92291083], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.23333288, 0.0137405542, -6.81556314e-06, 1.63773968e-09, -1.54706425e-13, 1.82548397e+04, 11.419236], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = 41.08 kcal/mol (ANL0); Hf(298 K) = 39.55 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 47, + label = "CH2FCH", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p1 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94946513, 5.24906139e-03, 2.21022862e-05, -3.30250805e-08, 1.36905597e-11, 1.88697688e+04, 7.52429443], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15028916, 0.0128133649, -6.39536487e-06, 1.54450141e-09, -1.46498806e-13, 1.85110262e+04, 4.75764376], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = 42.10 kcal/mol (ANL0); Hf(298 K) = 40.57 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 48, + label = "CH2FCH(T)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u2 p0 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77733762, 5.20936307e-03, 2.24151259e-05, -3.35084964e-08, 1.39169309e-11, 2.00951499e+04, 9.35215202], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.08569928, 0.0125179977, -6.10642605e-06, 1.44844758e-09, -1.35457379e-13, 1.97108966e+04, 6.03498894], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = 44.52 kcal/mol (ANL0); Hf(298 K) = 42.91 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 49, + label = "CH2FCF", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p1 c0 {2,S} {4,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99356636, 6.41183585e-03, 2.7031107e-05, -4.14298358e-08, 1.71459642e-11, -1.2650136e+04, 7.99196774], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.43036611, 0.013606902, -7.726865e-06, 2.05103435e-09, -2.08799752e-13, -1.34977429e+04, -1.90410582], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = -20.46 kcal/mol (ANL0); Hf(298 K) = -21.88 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 50, + label = "CH2FCF(T)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u2 p0 c0 {2,S} {4,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09318775, 0.0101362152, 2.12167172e-05, -3.88495248e-08, 1.71979561e-11, -2689.21628, 13.5799209], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.00119718, 0.0114828539, -6.07879006e-06, 1.54143849e-09, -1.52148179e-13, -3799.76264, -3.33291007], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = -0.80 kcal/mol (ANL0); Hf(298 K) = -2.38 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 51, + label = "CHF2CH(S)", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 C u0 p1 c0 {2,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04193777, 6.65970333e-03, 2.39192215e-05, -3.84380848e-08, 1.64168354e-11, -1514.68879, 9.13157563], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.61831581, 0.0116842401, -6.071496e-06, 1.51640709e-09, -1.47853794e-13, -2282.11451, -0.963827805], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state singlet""", + longDesc = u"""Hf(0 K) = 1.52 kcal/mol (ANL0); Hf(298 K) = 0.26 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 52, + label = "CHF2CH", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 C u2 p0 c0 {2,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26739694, 0.0112894535, 1.47512829e-05, -3.0780796e-08, 1.40666531e-11, -5678.25464, 13.2000375], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.89857166, 0.0111185636, -5.69530225e-06, 1.40857311e-09, -1.36415714e-13, -6615.18454, -1.76031361], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state triplet""", + longDesc = u"""Hf(0 K) = -6.84 kcal/mol (ANL0); Hf(298 K) = -8.20 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 53, + label = "CHF2CF", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 F u0 p3 c0 {2,S} +4 C u0 p1 c0 {2,S} {5,S} +5 F u0 p3 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81547381, 0.0145254768, 6.08140094e-06, -2.13783763e-08, 1.03224416e-11, -3.54081453e+04, 11.402087], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.21151615, 0.0106728488, -5.90846437e-06, 1.54675939e-09, -1.56243063e-13, -3.65167988e+04, -7.23142244], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = -65.77 kcal/mol (ANL0); Hf(298 K) = -66.79 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 54, + label = "CHF2CF(T)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 F u0 p3 c0 {2,S} +4 C u2 p0 c0 {2,S} {5,S} +5 F u0 p3 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45903092, 0.0168064324, 4.66065243e-07, -1.55292514e-08, 8.14001224e-12, -2.72513654e+04, 13.8593107], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.16415687, 0.0107038952, -5.91766704e-06, 1.54826928e-09, -1.563648e-13, -2.83874168e+04, -6.05880189], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = -49.56 kcal/mol (ANL0); Hf(298 K) = -50.67 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 55, + label = "CF3CH(S)", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p1 c0 {2,S} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.76230589, 0.0313884028, -3.25507083e-05, 1.5352385e-08, -2.34959967e-12, -3.04094086e+04, 17.1628767], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.16157122, 9.43789393e-03, -5.22910923e-06, 1.37120685e-09, -1.38776964e-13, -3.18874892e+04, -14.6442857], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state singlet""", + longDesc = u"""Hf(0 K) = -55.97 kcal/mol (ANL0); Hf(298 K) = -57.13 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 56, + label = "CF3CH", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u2 p0 c0 {2,S} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.10668618, 0.0261486395, -1.58348534e-05, -4.54964993e-09, 5.68353079e-12, -3.44631379e+04, 17.1493525], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.32786277, 8.9754911e-03, -4.89026184e-06, 1.2687736e-09, -1.2751248e-13, -3.60383347e+04, -14.610874], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state triplet""", + longDesc = u"""Hf(0 K) = -64.01 kcal/mol (ANL0); Hf(298 K) = -65.22 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 57, + label = "CF3CF", + molecule = +""" +multiplicity 1 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p1 c0 {2,S} {6,S} +6 F u0 p3 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.44182545, 0.0295100166, -2.56898161e-05, 7.25178615e-09, 6.90723159e-13, -6.36532399e+04, 16.8316967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.21590001, 9.04396663e-03, -5.37861457e-06, 1.47769351e-09, -1.54410317e-13, -6.53521401e+04, -17.5155225], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""ground state singlet""", + longDesc = u"""Hf(0 K) = -121.98 kcal/mol (ANL0); Hf(298 K) = -122.86 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 58, + label = "CF3CF(T)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u2 p0 c0 {2,S} {6,S} +6 F u0 p3 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1827828, 0.0266875444, -2.12230857e-05, 3.92976766e-09, 1.64655861e-12, -5.54623834e+04, 13.974076], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.33963265, 8.84559026e-03, -5.2527769e-06, 1.44166224e-09, -1.50540407e-13, -5.70402463e+04, -17.420493], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""excited state triplet""", + longDesc = u"""Hf(0 K) = -105.56 kcal/mol (ANL0); Hf(298 K) = -106.33 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 59, + label = "CH3CHF", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.5970993, 9.88227741e-04, 3.63760214e-05, -4.6509985e-08, 1.81123825e-11, -1.06550218e+04, 5.1012162], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.25931227, 0.0166765324, -8.11148829e-06, 1.91827168e-09, -1.78882045e-13, -1.07810285e+04, 9.32783573], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -15.46 kcal/mol (ANL0); Hf(298 K) = -17.89 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 60, + label = "CH2FCH2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14647415, 1.3840617e-03, 3.99976445e-05, -5.33598411e-08, 2.1417767e-11, -8657.50883, 8.12743932], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.48594603, 0.016292009, -7.87144281e-06, 1.85150455e-09, -1.71910555e-13, -8979.49283, 8.71043978], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -11.67 kcal/mol (ANL0); Hf(298 K) = -14.11 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 61, + label = "CH3CF2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45976426, 0.0141540616, 8.38306007e-06, -2.1100113e-08, 9.48213486e-12, -3.75291717e+04, 10.6921758], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.0773002, 0.015354419, -7.7727879e-06, 1.90264869e-09, -1.82672143e-13, -3.81793326e+04, 1.14481462], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -68.94 kcal/mol (ANL0); Hf(298 K) = -71.21 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 62, + label = "CH2FCHF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45899346, 0.0157533413, 5.2534284e-06, -1.88664379e-08, 8.9303344e-12, -3.16963262e+04, 11.627709], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.619954, 0.0146879429, -7.41653522e-06, 1.81203596e-09, -1.73738092e-13, -3.24500704e+04, -0.516103993], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -57.38 kcal/mol (ANL0); Hf(298 K) = -59.52 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 63, + label = "CHF2CH2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.76511808, 0.0163495758, 8.49773256e-06, -2.51884652e-08, 1.19965019e-11, -3.55117914e+04, 15.5013946], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.55820386, 0.0145212107, -7.24739474e-06, 1.75572916e-09, -1.67285916e-13, -3.64456099e+04, -0.0320808708], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -65.13 kcal/mol (ANL0); Hf(298 K) = -67.43 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 64, + label = "CF3CH2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09580221, 0.0303384395, -2.34025372e-05, 4.68427564e-09, 1.67433249e-12, -6.50778647e+04, 16.1893975], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.07169362, 0.0122373061, -6.3541544e-06, 1.59125788e-09, -1.55790489e-13, -6.65467046e+04, -14.0251192], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -123.74 kcal/mol (ANL0); Hf(298 K) = -125.79 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 65, + label = "CHF2CHF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80702929, 0.0187048079, 1.61446139e-06, -1.81861109e-08, 9.36125029e-12, -5.72588737e+04, 11.3250733], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.4668478, 0.0131837875, -6.92336097e-06, 1.74579988e-09, -1.71636232e-13, -5.83886416e+04, -8.4268744], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -108.09 kcal/mol (ANL0); Hf(298 K) = -109.91 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 66, + label = "CH2FCF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.60375057, 3.64281277e-03, 3.91252701e-05, -5.65581984e-08, 2.34064846e-11, -5.71366676e+04, 4.14129025], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.01420683, 0.0138499245, -7.31037847e-06, 1.84831037e-09, -1.81943528e-13, -5.80560718e+04, -6.16281306], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -107.70 kcal/mol (ANL0); Hf(298 K) = -109.41 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 67, + label = "CHF2CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21463277, 0.0209918662, -2.32359766e-06, -1.5107743e-08, 8.29130889e-12, -8.18646205e+04, 10.4386632], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.79168029, 0.0126963711, -7.10626583e-06, 1.87523515e-09, -1.90553485e-13, -8.32490698e+04, -14.0321589], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -156.96 kcal/mol (ANL0); Hf(298 K) = -158.42 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 68, + label = "CF3CHF", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.45798032, 0.0345654163, -3.31883371e-05, 1.40035899e-08, -1.67100893e-12, -8.58261797e+04, 16.3358705], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.50565093, 0.0115629405, -6.41551346e-06, 1.68545277e-09, -1.70890287e-13, -8.75173765e+04, -19.0006334], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -164.97 kcal/mol (ANL0); Hf(298 K) = -166.58 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 69, + label = "CF3CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.23382501, 0.0425452992, -5.01471841e-05, 2.91419877e-08, -6.76596452e-12, -1.09892817e+05, 17.6565538], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.2572121, 0.0104311142, -6.20931061e-06, 1.70753469e-09, -1.78587071e-13, -1.11963932e+05, -27.0315744], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -212.77 kcal/mol (ANL0); Hf(298 K) = -214.07 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 70, + label = "CH3CH2F", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.36377264, -2.79020056e-03, 5.80468023e-05, -7.26587306e-08, 2.83689368e-11, -3.43006441e+04, 5.82425605], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.37883757, 0.0209839495, -1.02288625e-05, 2.42285547e-09, -2.26199391e-13, -3.44955984e+04, 12.0209728], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -61.50 kcal/mol (ANL0); Hf(298 K) = -65.06 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 71, + label = "CH3CHF2", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3272463, 0.0109799745, 2.83727758e-05, -4.57828776e-08, 1.92990479e-11, -6.21605541e+04, 10.8359937], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.51829704, 0.019162071, -9.58648674e-06, 2.32356332e-09, -2.2127764e-13, -6.29121106e+04, 2.25064256], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -116.92 kcal/mol (ANL0); Hf(298 K) = -120.25 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 72, + label = "CH2FCH2F", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.22528446, -3.13621476e-03, 6.06721539e-05, -7.63917047e-08, 2.98135494e-11, -5.5664739e+04, 3.71142772], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.81767396, 0.0204835793, -1.04329104e-05, 2.56082124e-09, -2.46095886e-13, -5.60915399e+04, 6.56499729], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -103.79 kcal/mol (ANL0); Hf(298 K) = -107.01 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 73, + label = "CH3CF3", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.77828794, 0.0296066498, -1.24802688e-05, -8.45330372e-09, 6.7032487e-12, -9.21812852e+04, 16.1933261], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.02309079, 0.0168661977, -8.68028218e-06, 2.15494307e-09, -2.09335439e-13, -9.35920691e+04, -11.0039659], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -176.70 kcal/mol (ANL0); Hf(298 K) = -179.76 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 74, + label = "CH2FCHF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11145175, 0.0117798661, 2.88369883e-05, -4.77986539e-08, 2.01956914e-11, -8.21468342e+04, 9.49375368], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.37835683, 0.0180718067, -9.47491384e-06, 2.38393507e-09, -2.33841145e-13, -8.32488163e+04, -4.92160795], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -156.49 kcal/mol (ANL0); Hf(298 K) = -159.43 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 75, + label = "CH2FCF3", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.84448269, 0.0260510193, 1.25553047e-06, -2.59425951e-08, 1.37994441e-11, -1.11096479e+05, 14.2339523], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.79646671, 0.015730004, -8.48188814e-06, 2.18081889e-09, -2.17519966e-13, -1.1286961e+05, -17.5614023], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -214.14 kcal/mol (ANL0); Hf(298 K) = -216.85 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 76, + label = "CHF2CHF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.22330378, 0.0387444106, -4.0051341e-05, 2.26128125e-08, -5.50757298e-12, -1.07842854e+05, 15.7218272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.74990736, 0.0158549535, -8.57018741e-06, 2.2074289e-09, -2.20489502e-13, -1.09374518e+05, -16.7334492], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -207.71 kcal/mol (ANL0); Hf(298 K) = -210.19 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 77, + label = "CHF2CF3", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5957941, 0.0357554262, -2.10410865e-05, -4.93611638e-09, 6.48225818e-12, -1.3587778e+05, 15.6633868], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.7606307, 0.0142024753, -8.01995976e-06, 2.13078673e-09, -2.17657283e-13, -1.38033259e+05, -26.3755741], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -263.36 kcal/mol (ANL0); Hf(298 K) = -265.71 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 78, + label = "CF3CF3", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 F u0 p3 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4661718, 0.0522609274, -5.77370562e-05, 2.89155609e-08, -5.05354049e-12, -1.63498853e+05, 18.3012609], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.2672643, 0.0120044311, -7.20108833e-06, 1.99036093e-09, -2.08904608e-13, -1.66254647e+05, -40.4653778], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -318.31 kcal/mol (ANL0); Hf(298 K) = -320.33 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 79, + label = "CF2CHO", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.33083359, 0.0201592443, -1.04151151e-05, -1.93692805e-09, 2.50011651e-12, -4.66211337e+04, 11.6971771], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.84242846, 0.0117781512, -6.51507689e-06, 1.70482978e-09, -1.72181373e-13, -4.76181747e+04, -6.67483176], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -87.97 kcal/mol (ANL0); Hf(298 K) = -89.08 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 80, + label = "CF3CO", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.47266847, 0.0306829499, -3.24991738e-05, 1.66341428e-08, -3.26376621e-12, -7.44645031e+04, 16.7192915], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.71986761, 9.52904505e-03, -5.58348726e-06, 1.51907302e-09, -1.57677262e-13, -7.59490957e+04, -14.4769354], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -143.73 kcal/mol (ANL0); Hf(298 K) = -144.31 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 81, + label = "CF2CFO", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63301884, 0.0279611995, -2.99996935e-05, 1.69928295e-08, -4.13170259e-12, -7.53362003e+04, 12.5018934], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.92401195, 9.92185214e-03, -5.80362067e-06, 1.57692944e-09, -1.63521017e-13, -7.66125386e+04, -13.9590933], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -145.07 kcal/mol (ANL0); Hf(298 K) = -145.55 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 82, + label = "CF3CHO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62918372, 0.0225901469, -6.17391734e-06, -1.08218981e-08, 6.64713157e-12, -9.49750105e+04, 11.1327884], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.08778557, 0.013551239, -7.55366829e-06, 1.98661484e-09, -2.01324393e-13, -9.62866784e+04, -12.494749], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -183.03 kcal/mol (ANL0); Hf(298 K) = -184.73 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 83, + label = "CF3CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1326305, 0.0328571031, -2.83102366e-05, 8.88924879e-09, 1.10706912e-13, -1.2488217e+05, 13.8855197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.0949054, 0.0118266899, -6.9325105e-06, 1.88610627e-09, -1.95738381e-13, -1.26643072e+05, -21.4556292], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -242.49 kcal/mol (ANL0); Hf(298 K) = -243.87 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 83, + label = "CH2FCH2OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.297672278, 0.0483976547, -5.31458694e-05, 2.81850193e-08, -4.96136891e-12, -5.22654078e+04, 24.6832972], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.58686327, 0.0166034263, -7.54929443e-06, 1.68681256e-09, -1.50044265e-13, -5.37894007e+04, -13.1552995], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -96.76 kcal/mol (ANL0); Hf(298 K) = -100.59 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 84, + label = "CH3CF2OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {9,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.239353165, 0.0454948588, -3.54524804e-05, 2.72975026e-09, 6.02767798e-12, -8.92050636e+04, 23.0924952], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.86403558, 0.0144841358, -6.69273287e-06, 1.52134821e-09, -1.37626893e-13, -9.13758056e+04, -24.8174793], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -170.00 kcal/mol (ANL0); Hf(298 K) = -173.72 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 85, + label = "CF3C(O)OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.0435424, 0.0304394678, 1.70910981e-06, -3.26143026e-08, 1.73541771e-11, -1.25309934e+05, 19.5016045], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.3983389, 0.0155451203, -9.30450851e-06, 2.56055653e-09, -2.67512617e-13, -1.27815727e+05, -25.1296592], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -242.61 kcal/mol (ANL0); Hf(298 K) = -245.20 (kcal/mol). partition function via MESS, conversion via automech.""", +) + +entry( + index = 86, + label = "CH2FO", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51173748, -1.02759204e-03, 3.7772683e-05, -5.03538608e-08, 2.03525667e-11, -2.59081995e+04, 9.9428871], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.5991551, 0.0111414547, -5.78826098e-06, 1.44369781e-09, -1.40512315e-13, -2.64105997e+04, 6.80786967], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + 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 = 87, + label = "CHF2OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.102106721, 0.0370259976, -4.57075251e-05, 2.68131483e-08, -5.6213938e-12, -8.23336712e+04, 23.4364578], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.16857891, 8.678821e-03, -4.10265706e-06, 9.56271284e-10, -8.86803842e-14, -8.37371679e+04, -10.5964795], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u""" """, + longDesc = u"""Hf(0 K) = -158.71 kcal/mol (ANL0); Hf(298 K) = -160.99 (kcal/mol). partition function via MESS, conversion via automech.""" +) \ No newline at end of file diff --git a/input/thermo/libraries/NCSU_2025_revised.py b/input/thermo/libraries/NCSU_2025_revised.py new file mode 100644 index 0000000000..a729f001e2 --- /dev/null +++ b/input/thermo/libraries/NCSU_2025_revised.py @@ -0,0 +1,5060 @@ +name = "NCSU_2025_revised" +shortDesc = "Thermochemistry of Species in Gas-Phase Thermal Oxidation of C2 to C8 Perfluorinated Carboxylic Acids" +longDesc = u""" +New thermochemical properties, Cp°(T), H°(T), S°(T), and G°(T), are predicted for 123 species involved in the thermal destruction of perfluorinated carboxylic acids (PFCAs) using computational quantum chemistry and ideal-gas statistical mechanics. Partition functions were obtained from the results of calculations at the G4 level for species up to C4 in length and M06-2X-D3(0)/def2-QZVPP for species C5 to C8 in length. The 1D hindered-rotor approximation was used to correct for torsional modes in the larger species. Ideal-gas thermochemistry was computed and fitted to 7-parameter NASA polynomials over a 200–2500 K temperature range, and the data are provided in standardized format. INCLUDED CORRECTIONS FROM 2025. + +Citation: + +Thermochemistry of Species in Gas-Phase Thermal Oxidation of C2 to C8 Perfluorinated Carboxylic Acids +Hrishikesh Ram, Thomas P. Sadej, C. Claire Murphy, Tim J. Mallo, and Phillip R. Westmoreland +The Journal of Physical Chemistry A 2024 128 (7), 1313-1326 +DOI: 10.1021/acs.jpca.3c06937 +""" + +entry( + index = 0, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5, 0.0, 0.0, 0.0, 0.0, 25473.66, -0.44668285], Tmin=(200.0,'K'), Tmax=(6000.0,'K')), + NASAPolynomial(coeffs=[2.5, 0.0, 0.0, 0.0, 0.0, 25473.66, -0.44668285], Tmin=(6000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 1, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1682671, -0.00327931884, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, 29122.2592, 2.05193346], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, 29226.012, 4.92229457], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 2, + label = "F", + molecule = +""" +multiplicity 2 +1 F u1 p3 c0 + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4196743, 0.0029392909, -8.9212228e-06, 9.9118537e-09, -3.7947152e-12, 8757.322, 4.7468987], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.6716339, -0.00017461853, 6.9066504e-08, -1.1953478e-11, 7.5236739e-16, 8787.4123, 3.9842568], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 3, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, -917.935173, 0.683010238], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.93286575, 0.000826608026, -1.46402364e-07, 1.54100414e-11, -6.888048e-16, -813.065581, -1.02432865], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 4, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78245636, -0.00299673416, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, -1063.94356, 3.65767573], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[3.66096065, 0.000656365811, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15, -1215.97718, 3.41536279], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 5, + label = "F2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.20832415, 0.00125919179, 3.89747979e-06, -7.22184984e-09, 3.31837862e-12, -1034.25794, 5.61903603], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[3.86166219, 0.000788367679, -1.8198294e-07, -9.1743656e-12, 2.65193472e-15, -1232.38655, 2.04119869], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 6, + label = "OHr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99198424, -0.00240106655, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, 3368.89836, -0.103998477], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.83853033, 0.00110741289, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15, 3697.80808, 5.84494652], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 7, + 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=[4.1986352, -0.0020364017, 6.5203416e-06, -5.4879269e-09, 1.771968e-12, -30293.726, -0.84900901], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.6770389, 0.0029731816, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15, -29885.894, 6.88255], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 8, + label = "HO2r", + 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=[4.30179807, -0.00474912097, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, 264.018485, 3.7166622], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[4.17228741, 0.00188117627, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, 31.0206839, 2.95767672], Tmin=(1000.0,'K'), Tmax=(5000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (5000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 9, + 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=[4.31515149, -0.000847390622, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12, -17706.7437, 3.27373319], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[4.57977305, 0.00405326003, -1.2984473e-06, 1.982114e-10, -1.13968792e-14, -18007.1775, 0.664970694], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 10, + label = "HF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48137108, 0.000212245717, -6.86359044e-07, 8.56185857e-10, -2.34581508e-13, -33860.7305, 1.0257999], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[2.92491143, 0.000850523032, -1.58179777e-07, 1.17507204e-11, -1.43309132e-16, -33635.2481, 4.19018883], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 11, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5795335, -0.00061035369, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13, -14344.086, 3.5084093], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[3.0484859, 0.0013517281, -4.8579405e-07, 7.8853644e-11, -4.6980746e-15, -14266.117, 6.0170977], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 12, + label = "CO2", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.356813, 0.0089841299, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13, -48371.971, 9.9009035], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[4.6365111, 0.0027414569, -9.9589759e-07, 1.6038666e-10, -9.1619857e-15, -49024.904, -1.9348955], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 13, + label = "HOCOr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92207919, 0.00762453859, 3.29884437e-06, -1.07135205e-08, 5.11587057e-12, -23028.1524, 11.2925886], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.39206152, 0.00411221455, -1.481949e-06, 2.3987546e-10, -1.43903104e-14, -23860.6717, -2.23529091], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 14, + label = "HCOOr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.76686225, -0.00465307002, 2.66314064e-05, -2.95373687e-08, 1.08273683e-11, -16437.5073, 3.9805095], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[4.14879557, 0.00558144141, -1.99182194e-06, 3.15300327e-10, -1.85171887e-14, -16689.6104, 5.08764733], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 15, + 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=[5.14911468, -0.0136622009, 4.91453921e-05, -4.84246767e-08, 1.66603441e-11, -10246.5983, -4.63848842], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[1.65326226, 0.0100263099, -3.31661238e-06, 5.36483138e-10, -3.14696758e-14, -10009.5936, 9.90506283], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 16, + label = "CF2(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56435487, 0.00123021056, 1.39909866e-05, -2.13708286e-08, 9.10710807e-12, -24458.7979, 7.83907808], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.35787718, 0.00180622418, -7.80465045e-07, 1.47642691e-10, -9.44754424e-15, -25172.8166, -2.63410779], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 17, + label = "CF2(t)", + molecule = +""" +multiplicity 3 +1 F u0 p3 c0 {2,S} +2 C u2 p0 c0 {1,S} {3,S} +3 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65863299, 0.00253462065, 7.99625743e-06, -1.34330295e-08, 5.75081256e-12, 4050.07968, 8.36023714], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.45344707, 0.00156561882, -6.08817038e-07, 1.03459271e-10, -6.41400747e-15, 3375.44779, -1.83921649], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 18, + label = "CF3r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38179059, 0.0137269527, -3.47674937e-06, -9.01697393e-09, 5.57384083e-12, -57687.1035, 14.3743316], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[7.42981696, 0.00261728694, -1.02141596e-06, 1.73975666e-10, -1.08028191e-14, -59179.5501, -12.2816891], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 19, + label = "CHF2r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12220872, -0.00233706659, 2.99282606e-05, -3.88422961e-08, 1.55352879e-11, -30053.0523, 7.22245467], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.5232112, 0.00421970092, -1.58435294e-06, 2.63969157e-10, -1.61337618e-14, -30894.516, -2.40335469], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 20, + label = "CH2F2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.25023157, -0.00684861262, 4.85583334e-05, -5.83442752e-08, 2.24503933e-11, -55735.1602, 5.76716418], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.06948195, 0.00723193135, -2.64021025e-06, 4.30854708e-10, -2.59873096e-14, -56727.0077, -2.34590394], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 21, + label = "CHF3", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.73539203, 0.00872478957, 1.7482151e-05, -3.2150475e-08, 1.41694928e-11, -85182.0557, 12.4879863], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[7.24609031, 0.00542386441, -2.02314394e-06, 3.34946402e-10, -2.04067524e-14, -86823.9019, -12.8982398], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 22, + label = "CF4", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.05119594, 0.0278318369, -2.46683439e-05, 6.75882532e-09, 9.14850873e-13, -113574.198, 18.1936795], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.47336526, 0.00359407743, -1.40334012e-06, 2.39113889e-10, -1.48513407e-14, -115816.621, -24.9736848], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 23, + label = "CFOr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 F u0 p3 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37992233, 0.00419050548, 2.12353533e-06, -6.20586665e-09, 2.85352218e-12, -22406.32, 9.39466699], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.01565891, 0.00195763376, -7.49685297e-07, 1.25610155e-10, -7.59885072e-15, -22978.5255, 0.369669039], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 24, + label = "CF2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12979433, 0.0141019782, -5.94383395e-06, -5.30542094e-09, 3.97366263e-12, -74163.7142, 15.1109046], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[6.81631709, 0.00316473302, -1.21776278e-06, 2.05582278e-10, -1.26893138e-14, -75537.4518, -9.52865117], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 25, + label = "CF2OHr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82296204, 0.014628917, -4.91575497e-06, -4.9959848e-09, 3.07132075e-12, -57511.2591, 12.7503214], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[6.13972159, 0.00792804091, -4.71368414e-06, 1.43546348e-09, -1.78081858e-13, -58502.9191, -4.89266668], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 26, + label = "HOCF2CO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 O u0 p2 c0 {3,S} {7,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +7 H u0 p0 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09960867, 0.0362710893, -4.07734276e-05, 2.31167596e-08, -5.2106622e-12, -73237.9027, 16.4304537], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[8.04197402, 0.0134840166, -8.06640146e-06, 2.29446418e-09, -2.50685517e-13, -74475.4953, -12.4836212], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 27, + label = "CHF2CO2", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 H u0 p0 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5959844, 0.0277761077, -1.80917861e-05, 2.203407e-09, 1.38850594e-12, -67111.2333, 16.1759542], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[7.27302862, 0.0153939852, -9.00768376e-06, 2.47339313e-09, -2.60504179e-13, -68362.9449, -7.96959414], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 28, + label = "FCOOH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74744564, 0.0156039351, -3.55332951e-06, -6.43464995e-09, 3.41825032e-12, -75305.3467, 17.4472988], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[4.3795147, 0.0113011606, -6.4374204e-06, 1.71357905e-09, -1.75182363e-13, -76143.0356, 3.19271169], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 29, + label = "PF2acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +8 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29288001, 0.0363697973, -2.81337307e-05, 7.92002073e-09, 9.99586583e-14, -125557.862, 16.6866301], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[8.41880929, 0.0184199668, -1.10398151e-05, 3.07796368e-09, -3.27998753e-13, -127110.742, -14.5059092], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 30, + label = "PF3acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} +11 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.25253889, 0.0651622972, -7.0135291e-05, 3.69634486e-08, -7.63138074e-12, -176595.185, 16.4104158], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[13.2974244, 0.024892241, -1.55944358e-05, 4.5123644e-09, -4.95981186e-13, -178999.636, -37.8521439], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 31, + label = "PF4acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} +14 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26013535, 0.0852018304, -9.27520764e-05, 4.91350442e-08, -1.01760753e-11, -227189.536, 12.0763544], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[17.9259357, 0.0316806803, -2.01834282e-05, 5.89799661e-09, -6.52326165e-13, -230379.799, -59.9631672], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 32, + label = "PF5acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} +17 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85259858, 0.109751676, -0.000119878678, 6.28292983e-08, -1.27445623e-11, -278737.342, 13.3659226], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[22.5146967, 0.0388423743, -2.51233627e-05, 7.39817894e-09, -8.21555201e-13, -283056.716, -83.4271078], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 33, + label = "PF6acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {20,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} +20 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.42624047, 0.137282695, -0.000154754728, 8.3718967e-08, -1.76080826e-11, -329073.5, 14.6067168], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[27.3917621, 0.0457741333, -3.00221738e-05, 8.91745637e-09, -9.96086225e-13, -334484.28, -107.925875], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 34, + label = "PF7acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {23,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} +23 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.26403677, 0.147458264, -0.000151512846, 7.21787045e-08, -1.27308063e-11, -379583.555, 6.53688745], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.9812066, 0.0557890782, -3.68083076e-05, 1.09085056e-08, -1.21312987e-12, -385686.964, -126.157886], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 35, + label = "PF8acid", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {26,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} +26 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29110517, 0.177967023, -0.000191157976, 9.59300069e-08, -1.81585653e-11, -429840.784, 10.1142128], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[36.7949757, 0.06062944, -4.016845e-05, 1.19482222e-08, -1.33259389e-12, -437375.453, -155.69207], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 36, + label = "FCOOr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 F u0 p3 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.95155346, 0.0170102644, -1.39064933e-05, 3.91055562e-09, 1.3635329e-13, -45823.6888, 16.9063898], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[5.50001605, 0.00662261862, -4.03433136e-06, 1.13531886e-09, -1.21388652e-13, -46723.6916, -1.16444208], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 37, + label = "PF2carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.48332506, 0.0421886654, -4.61511419e-05, 2.42035928e-08, -4.89781592e-12, -94880.2063, 21.1111662], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.16042693, 0.014565104, -9.34306887e-06, 2.74972343e-09, -3.05560104e-13, -96569.8689, -16.6976241], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 38, + label = "PF3carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.02957966, 0.0664328838, -7.92227834e-05, 4.60228177e-08, -1.05068075e-11, -146655.865, 18.9364545], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[13.8492258, 0.0209197562, -1.36012772e-05, 4.04060373e-09, -4.52618169e-13, -149108.067, -38.5278697], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 39, + label = "PF4carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60385454, 0.0804797157, -8.67306905e-05, 4.40992248e-08, -8.53332209e-12, -197684.793, 12.5937573], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[18.5114953, 0.0278239091, -1.82091153e-05, 5.39293111e-09, -6.00437796e-13, -201015.059, -61.0706811], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 40, + label = "PF5carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.52156005, 0.108768246, -0.000125318719, 6.91073459e-08, -1.48297568e-11, -246178.372, 10.6890553], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[23.5611287, 0.0345960439, -2.30395263e-05, 6.90729024e-09, -7.76261122e-13, -250485.589, -87.4867978], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 41, + label = "PF6carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09968063, 0.143559072, -0.000176236093, 1.04012838e-07, -2.40165864e-11, -296418.788, 16.0071135], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[28.4674532, 0.0414009103, -2.79682442e-05, 8.48053462e-09, -9.61742702e-13, -301857.989, -112.030379], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 42, + label = "PF7carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.70641376, 0.147995951, -0.00015951857, 8.01611566e-08, -1.52178066e-11, -347041.381, 5.26001696], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.388114, 0.0508862149, -3.42795648e-05, 1.02855517e-08, -1.15317168e-12, -353258.574, -131.692452], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 43, + label = "PF8carboxylr", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.89488297, 0.162157617, -0.000166218156, 7.90847382e-08, -1.40635805e-11, -397458.046, -0.581700733], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[33.9871917, 0.0653003947, -4.42003424e-05, 1.32515418e-08, -1.48328457e-12, -403852.108, -139.988855], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 44, + label = "PF2acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.73765568, 0.0366140978, -3.77663109e-05, 1.86011694e-08, -3.47925655e-12, -124792.249, 14.3576641], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.20214968, 0.0140186914, -8.76705559e-06, 2.53090213e-09, -2.77332113e-13, -126248.276, -17.645425], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 45, + label = "PF3acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29853129, 0.066675114, -8.10952986e-05, 4.81672148e-08, -1.12570981e-11, -175601.851, 16.0504489], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[14.0309788, 0.0206720088, -1.34806683e-05, 4.01747963e-09, -4.51335571e-13, -177994.675, -40.7834998], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 46, + label = "PF4acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.25422082, 0.0933752557, -0.000115708027, 6.9488406e-08, -1.63735338e-11, -226062.833, 15.8432442], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[18.9860579, 0.0274288714, -1.82598966e-05, 5.50394991e-09, -6.22660805e-13, -229458.248, -65.123439], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 47, + label = "PF5acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.41976525, 0.113760003, -0.000133477556, 7.50063399e-08, -1.64264059e-11, -276949.504, 14.7488616], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[23.5117104, 0.0348460341, -2.32873217e-05, 6.99999542e-09, -7.88272845e-13, -281440.583, -88.3710346], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 48, + label = "PF6acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.44232971, 0.144679584, -0.000175005675, 1.012677e-07, -2.28602527e-11, -327223.073, 18.379], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[28.4893061, 0.0416459612, -2.81866647e-05, 8.54264275e-09, -9.67559084e-13, -332890.182, -113.395597], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 49, + label = "PF7acylF", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95185531, 0.150577909, -0.000162686464, 8.16761089e-08, -1.54306675e-11, -377814.322, 7.90582552], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.5826703, 0.0503948873, -3.39222884e-05, 1.01735631e-08, -1.14009051e-12, -384257.496, -133.806366], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 50, + label = "PF2alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 F u0 p3 c0 {5,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.56503771, 0.0510909623, -5.07167534e-05, 1.88993955e-08, -7.73770882e-13, -164755.649, 18.955643], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[17.0284831, 0.00464174937, -1.92155485e-06, 3.37538839e-10, -2.13452416e-14, -168769.576, -59.8112608], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 51, + label = "PF3alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 F u0 p3 c0 {8,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21204618, 0.0707962204, -7.58979976e-05, 3.79739567e-08, -7.13845076e-12, -213916.905, 16.2928052], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[15.7053265, 0.0236894225, -1.5537286e-05, 4.59980592e-09, -5.11493938e-13, -216958.877, -50.5210536], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 52, + label = "PF4alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 F u0 p3 c0 {11,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.11540367, 0.0995106489, -0.000115727606, 6.41343664e-08, -1.37969286e-11, -264186.599, 15.7256443], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[20.8226936, 0.0302775613, -2.02720823e-05, 6.09342301e-09, -6.85710742e-13, -268207.86, -75.9252339], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 53, + label = "PF5alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 F u0 p3 c0 {14,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.58862868, 0.114771074, -0.000116963499, 5.2687304e-08, -8.14236355e-12, -314931.715, 13.1166721], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[25.7676556, 0.0379427763, -2.55527671e-05, 7.63462551e-09, -8.51146375e-13, -320361.91, -102.680687], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 54, + label = "PF6alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55697233, 0.132202771, -0.000130608696, 5.61406902e-08, -7.91156464e-12, -365372.728, 9.79369696], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.6299317, 0.0471328144, -3.18365831e-05, 9.51449601e-09, -1.06048636e-12, -371548.414, -120.798731], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 55, + label = "PF7alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 F u0 p3 c0 {20,S} +22 F u0 p3 c0 {20,S} +23 F u0 p3 c0 {20,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.00233183, 0.153020544, -0.00015194596, 6.67190934e-08, -9.9991825e-12, -415750.321, 6.13965989], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.9390649, 0.0575194959, -3.90632132e-05, 1.17098124e-08, -1.30833318e-12, -422549.962, -138.524821], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 56, + label = "PF8alkane", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 F u0 p3 c0 {20,S} +22 F u0 p3 c0 {20,S} +23 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} +24 F u0 p3 c0 {23,S} +25 F u0 p3 c0 {23,S} +26 F u0 p3 c0 {23,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3438849, 0.175325574, -0.000178438142, 8.32372072e-08, -1.42499633e-11, -466150.887, 5.24518987], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.4074357, 0.0694732072, -4.72623461e-05, 1.41885133e-08, -1.58824895e-12, -473283.689, -149.218945], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 57, + label = "PF2-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +8 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.28142439, 0.0464767776, -4.94027096e-05, 2.56988808e-08, -5.20798227e-12, -135773.646, 20.1209818], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.25586783, 0.0176883768, -1.08841678e-05, 3.12922591e-09, -3.42911768e-13, -137524.004, -19.1284414], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 58, + label = "PF3-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} +11 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.26945416, 0.0613300054, -5.66619365e-05, 2.2868119e-08, -2.84194054e-12, -186084.005, 17.1585173], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[13.5742296, 0.0250650134, -1.56956135e-05, 4.51134696e-09, -4.91275031e-13, -188792.666, -39.6190171], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 59, + label = "PF4-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {14,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} +14 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74838132, 0.0935559421, -0.000103661488, 5.48782178e-08, -1.12180522e-11, -236308.995, 18.1078275], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[18.9617029, 0.0313679588, -2.03774674e-05, 6.02084031e-09, -6.70033585e-13, -240084.925, -66.6028245], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 60, + label = "PF5-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {17,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} +17 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08704195, 0.102668957, -9.20972868e-05, 3.27591192e-08, -2.37842647e-12, -287256.201, 12.002133], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[23.6588967, 0.0394031209, -2.5730908e-05, 7.53644998e-09, -8.28155002e-13, -292321.651, -92.0005706], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 61, + label = "PF6-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {20,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} +20 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7068198, 0.122404024, -0.00011089624, 4.08570763e-08, -3.62420345e-12, -337664.654, 8.90415366], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[27.3017896, 0.0490501033, -3.24042976e-05, 9.55507331e-09, -1.05519236e-12, -343434.946, -110.184426], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 62, + label = "PF7-1H", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {23,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} +23 H u0 p0 c0 {2,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12316533, 0.143706623, -0.000133813522, 5.3143776e-08, -6.30836457e-12, -388053.339, 6.56105592], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.4841491, 0.0596212707, -3.97233675e-05, 1.17755895e-08, -1.30596366e-12, -394393.465, -125.955098], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 63, + label = "PF2ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.99308667, 0.0384734406, -5.32322754e-05, 3.9212272e-08, -1.19302747e-11, -83002.1485, 15.3134111], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[11.4178412, 0.00459161071, -1.77520928e-06, 3.00598731e-10, -1.8592126e-14, -85292.7617, -31.6445526], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 64, + label = "PF3ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.140993, 0.0523824217, -5.79499942e-05, 3.12800442e-08, -6.61660375e-12, -139966.932, 13.108987], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[12.2243588, 0.0189048419, -1.20174494e-05, 3.51423106e-09, -3.89121284e-13, -141926.4, -31.4269731], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 65, + label = "PF4ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.99566707, 0.0793943304, -9.42869609e-05, 5.46575682e-08, -1.24717803e-11, -191032.682, 13.945758], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[16.9360032, 0.0256594527, -1.67243444e-05, 4.97562387e-09, -5.57910898e-13, -193922.072, -53.8149221], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 66, + label = "PF5ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11049368, 0.0949162206, -0.000105116848, 5.59828297e-08, -1.15862149e-11, -242885.12, 9.13903994], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[21.0861914, 0.0331143649, -2.1565467e-05, 6.3828442e-09, -7.11452279e-13, -246585.306, -74.2841224], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 67, + label = "PF6ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4501589, 0.13139897, -0.000157260541, 9.05559401e-08, -2.03944483e-11, -292924.086, 15.1537338], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[26.5405324, 0.0396349588, -2.65107485e-05, 7.98689471e-09, -9.01557684e-13, -297972.035, -102.217764], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 68, + label = "PF7ene", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60056166, 0.146718124, -0.000164356866, 8.68181733e-08, -1.75960857e-11, -343374.371, 10.1878417], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.3772154, 0.0468509557, -3.14152843e-05, 9.42989934e-09, -1.05887889e-12, -349491.674, -126.628318], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 69, + label = "PF2ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 F u0 p3 c0 {5,S} +9 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.06775152, 0.0593961922, -7.28684089e-05, 4.41304067e-08, -1.05247875e-11, -162077.898, 20.0290221], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[11.3850383, 0.0182954015, -1.14697572e-05, 3.36632859e-09, -3.75857002e-13, -164149.773, -29.7880116], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 70, + label = "PF3ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 F u0 p3 c0 {8,S} +12 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3079003, 0.0778932456, -8.65690929e-05, 4.64063738e-08, -9.66687228e-12, -212078.415, 20.2631539], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[15.3869021, 0.0265421122, -1.69897034e-05, 4.98498775e-09, -5.52744197e-13, -215142.459, -48.9011097], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 71, + label = "PF4ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 F u0 p3 c0 {11,S} +15 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.05798011, 0.109595066, -0.000133212446, 7.84471965e-08, -1.81163149e-11, -262400.358, 19.7249952], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[20.8598033, 0.0328044795, -2.16516254e-05, 6.49002213e-09, -7.31197872e-13, -266481.558, -76.4115319], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 72, + label = "PF5ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 F u0 p3 c0 {14,S} +18 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1301134, 0.113315999, -0.000110287162, 4.67869807e-08, -6.41510813e-12, -314120.005, 11.0930781], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[25.3373894, 0.0411618598, -2.70684019e-05, 7.98277224e-09, -8.8279731e-13, -319395.208, -100.212933], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 73, + label = "PF6ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {21,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} +21 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53522974, 0.134443651, -0.00013155661, 5.64393321e-08, -7.98432775e-12, -364504.929, 8.49569473], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.5154246, 0.0496006359, -3.29087341e-05, 9.75184584e-09, -1.08189729e-12, -370654.856, -121.613168], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 74, + label = "PF7ol", + molecule = +""" +1 O u0 p2 c0 {2,S} {24,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 F u0 p3 c0 {20,S} +22 F u0 p3 c0 {20,S} +23 F u0 p3 c0 {20,S} +24 H u0 p0 c0 {1,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94653596, 0.155827296, -0.000154597897, 6.87334589e-08, -1.0641693e-11, -414890.619, 6.20787615], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.8178635, 0.0598982212, -4.00386394e-05, 1.19168559e-08, -1.32660123e-12, -421642.696, -137.968649], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 75, + label = "PF2diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {10,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 F u0 p3 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.626147587, 0.0632700011, -7.5293593e-05, 4.44355274e-08, -1.03236363e-11, -159302.802, 21.3795465], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[11.7445177, 0.0199815618, -1.21384958e-05, 3.51717032e-09, -3.90307332e-13, -161585.729, -32.5564225], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 76, + label = "PF3diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {13,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 F u0 p3 c0 {8,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.613774712, 0.0956046014, -0.000119876779, 7.3693266e-08, -1.77889057e-11, -209826.785, 26.586582], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[16.2094155, 0.0279402291, -1.78228038e-05, 5.28567101e-09, -5.9410411e-13, -213172.843, -54.4826833], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 77, + label = "PF4diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {16,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 F u0 p3 c0 {11,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.464227325, 0.111941742, -0.000129062405, 7.1895118e-08, -1.56438328e-11, -259989.902, 21.7126505], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[20.8234506, 0.035993138, -2.33719317e-05, 6.9230913e-09, -7.72898319e-13, -264336.161, -77.8809052], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 78, + label = "PF5diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {19,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 F u0 p3 c0 {14,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8188827, 0.117338595, -0.000115094339, 5.04358797e-08, -7.52518066e-12, -313262.914, 11.6875303], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[25.1137198, 0.0438459472, -2.83854186e-05, 8.316633e-09, -9.1704412e-13, -318506.216, -99.793846], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 79, + label = "PF6diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {21,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {22,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5528715, 0.13592943, -0.000130730986, 5.51903234e-08, -7.58134864e-12, -363662.867, 8.25038566], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.330079, 0.0521164633, -3.39553309e-05, 9.96908369e-09, -1.10000456e-12, -369783.102, -120.933706], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 80, + label = "PF7diol", + molecule = +""" +1 O u0 p2 c0 {2,S} {24,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {25,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 F u0 p3 c0 {20,S} +22 F u0 p3 c0 {20,S} +23 F u0 p3 c0 {20,S} +24 H u0 p0 c0 {1,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8088088, 0.158049514, -0.000155207526, 6.87337707e-08, -1.0633549e-11, -414024.066, 6.08139607], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.4960468, 0.0627076051, -4.13052283e-05, 1.22059488e-08, -1.35335441e-12, -420731.865, -137.169705], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 81, + label = "PF2lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.75293689, 0.03224099, -3.11030134e-05, 1.32937463e-08, -1.83699789e-12, -71257.2383, 17.7668708], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[8.27246204, 0.0110513744, -6.65131771e-06, 1.88110086e-09, -2.05957792e-13, -72805.5675, -14.9081906], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 82, + label = "PF3lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.30440608, 0.0614056255, -7.41030397e-05, 4.38356294e-08, -1.02116572e-11, -124777.332, 20.9335746], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[12.0691761, 0.0193090834, -1.24020337e-05, 3.66416336e-09, -4.09425231e-13, -126978.413, -31.2408526], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 83, + label = "PF4lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.25387422, 0.0787660405, -8.79789962e-05, 4.70904317e-08, -9.76692521e-12, -175519.719, 17.5959183], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[16.6742245, 0.0263017794, -1.71083148e-05, 5.06045078e-09, -5.63715004e-13, -178664.646, -53.2782211], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 84, + label = "PF5lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.10134521, 0.109827547, -0.000128919373, 7.24930957e-08, -1.5876485e-11, -227357.82, 21.7428481], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[21.5717, 0.0332852829, -2.21147107e-05, 6.62914342e-09, -7.45285837e-13, -231718.849, -78.3495699], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 85, + label = "PF6lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.25428539, 0.124176059, -0.000131921989, 6.42202616e-08, -1.14978072e-11, -277815.812, 16.8474434], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[26.598234, 0.0405502738, -2.71083244e-05, 8.09449437e-09, -9.03867649e-13, -283372.103, -104.035539], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 86, + label = "PF7lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.52038933, 0.138781633, -0.000137753702, 5.96556063e-08, -8.50741884e-12, -328294.106, 10.7722173], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.2796454, 0.0480596944, -3.21434218e-05, 9.56383806e-09, -1.06324811e-12, -334861.711, -128.228918], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 87, + label = "PF8lactone", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22281155, 0.158062144, -0.000156078649, 6.78240298e-08, -9.89628403e-12, -378714.274, 7.59704869], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[34.5302165, 0.0585539932, -3.93986278e-05, 1.17588182e-08, -1.31034847e-12, -385861.828, -144.049028], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 88, + label = "PF2acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {7,S} +4 C u1 p0 c0 {2,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.73183993, 0.0312637435, -2.61724834e-05, 9.86119226e-09, -1.18213277e-12, -75182.5361, 15.007284], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[6.92915274, 0.0178264509, -1.10444825e-05, 3.12781695e-09, -3.36778605e-13, -76189.5966, -6.08031369], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 89, + label = "PF3acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u1 p0 c0 {4,S} {8,S} {9,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67504217, 0.0464026959, -3.94759292e-05, 1.44014833e-08, -1.39109268e-12, -123516.294, 12.758462], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[11.2750302, 0.022629669, -1.3756777e-05, 3.88230731e-09, -4.18030036e-13, -125367.638, -25.5638187], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 90, + label = "PF4acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u1 p0 c0 {7,S} {11,S} {12,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95023637, 0.0741729995, -7.99922944e-05, 4.23896273e-08, -8.83576238e-12, -174980.279, 10.7131936], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[16.2880311, 0.0289080563, -1.82242333e-05, 5.29715576e-09, -5.84203467e-13, -177652.15, -49.8310932], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 91, + label = "PF5acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u1 p0 c0 {10,S} {14,S} {15,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55514034, 0.102607729, -0.000118933471, 6.77788814e-08, -1.52612528e-11, -226079.406, 11.389958], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[21.0425334, 0.0356398417, -2.29541672e-05, 6.77436318e-09, -7.55544392e-13, -229725.969, -73.7220261], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 92, + label = "PF6acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {19,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u1 p0 c0 {13,S} {17,S} {18,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36091384, 0.126884087, -0.000145054886, 8.02847704e-08, -1.73998558e-11, -276414.257, 11.9031776], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[25.9412373, 0.0426692469, -2.78923074e-05, 8.28283838e-09, -9.25986214e-13, -281235.645, -98.5604437], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 93, + label = "PF7acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {22,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u1 p0 c0 {16,S} {20,S} {21,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.5161089, 0.142482289, -0.000153270792, 7.79317927e-08, -1.51215516e-11, -326886.069, 6.49110861], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.5609956, 0.0503172182, -3.30449e-05, 9.79567381e-09, -1.09114083e-12, -332695.77, -122.164033], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 94, + label = "PF8acidr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u1 p0 c0 {19,S} {23,S} {24,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.93481939, 0.163969914, -0.000175373325, 8.80348249e-08, -1.67332417e-11, -377294.118, 4.31738398], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.276721, 0.0574655577, -3.79116673e-05, 1.12569703e-08, -1.25459069e-12, -384105.66, -145.780565], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 95, + label = "PF2acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u1 p0 c0 {2,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82584473, 0.0315503268, -3.54239151e-05, 2.03477361e-08, -4.73436188e-12, -75302.5197, 14.0071292], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[7.32262579, 0.0135933456, -8.53365759e-06, 2.4510407e-09, -2.67723777e-13, -76203.3831, -7.69477579], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 96, + label = "PF3acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u1 p0 c0 {4,S} {8,S} {9,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.48200726, 0.0568110684, -6.78479625e-05, 3.96415234e-08, -9.12048789e-12, -122518.012, 17.0158983], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[12.4438169, 0.0181957526, -1.17728726e-05, 3.49005269e-09, -3.90600867e-13, -124571.97, -31.3520552], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 97, + label = "PF4acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u1 p0 c0 {7,S} {11,S} {12,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.13452345, 0.0819773762, -0.00010323786, 6.34981661e-08, -1.53593513e-11, -173962.105, 13.5165974], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[17.3289726, 0.0245873227, -1.62343944e-05, 4.88359895e-09, -5.5264529e-13, -176770.382, -54.8103504], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 98, + label = "PF5acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u1 p0 c0 {10,S} {14,S} {15,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09227395, 0.112866259, -0.000145027605, 9.02495167e-08, -2.19999883e-11, -224060.565, 17.0855028], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[22.1053904, 0.0315592872, -2.11853884e-05, 6.43353261e-09, -7.32365765e-13, -228000.463, -79.1525888], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 99, + label = "PF6acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u1 p0 c0 {13,S} {17,S} {18,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.01513382, 0.137083682, -0.00017119683, 1.02803268e-07, -2.41500052e-11, -274441.966, 17.5360345], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[27.1421323, 0.0384548633, -2.60723653e-05, 7.93280098e-09, -9.02182171e-13, -279561.325, -104.157002], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 100, + label = "PF7acylFr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u1 p0 c0 {16,S} {20,S} {21,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.73863902, 0.137423672, -0.000140275517, 6.42313212e-08, -1.03551505e-11, -324958.672, 6.17179947], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.5860477, 0.0475840206, -3.18410133e-05, 9.49163521e-09, -1.05772473e-12, -331205.654, -127.738924], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 101, + label = "PFvinylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u1 p0 c0 {2,D} {5,S} +5 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4146424, 0.0268291562, -3.39283388e-05, 2.31906358e-08, -6.71131007e-12, -29099.0246, 15.3576825], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.28002368, 0.00372628116, -1.44027826e-06, 2.43838247e-10, -1.50793717e-14, -30844.8687, -19.2329718], Tmin=(1000.0,'K'), Tmax=(6000.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (6000.0,'K'), + ), + reference = 'GBR3M', + referenceType = "Theory", +) + + +entry( + index = 102, + label = "PFallylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u1 p0 c0 {4,S} {7,S} {8,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.99602149, 0.0390221301, -3.89048133e-05, 1.85122236e-08, -3.35674971e-12, -89721.1258, 6.00909715], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[11.2903907, 0.0171351129, -1.10099766e-05, 3.20612517e-09, -3.52839963e-13, -91144.5226, -25.1802104], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 103, + label = "PF4ener", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u1 p0 c0 {6,S} {10,S} {11,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19080346, 0.067838694, -8.18445172e-05, 4.8753146e-08, -1.14918199e-11, -138169.787, 9.35117837], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[15.5746698, 0.0226845736, -1.46853539e-05, 4.36171539e-09, -4.892985e-13, -140465.627, -45.6647323], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 104, + label = "PF5ener", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u1 p0 c0 {9,S} {13,S} {14,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03417309, 0.0912898708, -0.000108626179, 6.32007928e-08, -1.44940426e-11, -190191.236, 10.2670177], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[19.8909222, 0.0298795922, -1.95358378e-05, 5.82395025e-09, -6.54011493e-13, -193463.421, -66.7368104], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 105, + label = "PF6ener", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u1 p0 c0 {12,S} {16,S} {17,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34119082, 0.128646217, -0.000163917645, 1.01183615e-07, -2.44841226e-11, -240300.569, 16.4597353], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[25.1742213, 0.0365086313, -2.45030708e-05, 7.43510134e-09, -8.45628305e-13, -244826.902, -93.4950722], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 106, + label = "PF7ener", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u1 p0 c0 {15,S} {19,S} {20,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09517255, 0.146484793, -0.000176336465, 1.01907163e-07, -2.30194619e-11, -290468.787, 13.0796072], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.083294, 0.0435053006, -2.93267174e-05, 8.87365806e-09, -1.00433419e-12, -296115.061, -118.365726], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 107, + label = "PF2alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.30899358, 0.0422577504, -4.92651847e-05, 2.7897856e-08, -6.19183848e-12, -110540.861, 16.5044151], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[9.9123955, 0.0135437838, -8.74369637e-06, 2.58317152e-09, -2.88077635e-13, -112146.523, -20.6025142], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 108, + label = "PF3alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.43479501, 0.0668059801, -7.97859718e-05, 4.60161438e-08, -1.03906265e-11, -161635.821, 16.3759957], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[14.6120761, 0.0203364479, -1.34410617e-05, 4.0257959e-09, -4.52937528e-13, -164183.257, -42.9322446], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 109, + label = "PF4alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56635367, 0.0850007952, -9.75730239e-05, 5.37039204e-08, -1.15093408e-11, -212487.839, 11.6483023], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[19.143041, 0.0273703683, -1.81418675e-05, 5.42613873e-09, -6.08976045e-13, -215836.992, -64.6692907], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 110, + label = "PF5alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32109559, 0.114425653, -0.000131093287, 7.08475023e-08, -1.4741496e-11, -262211.936, 15.8513295], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[24.2718123, 0.0346268145, -2.34010727e-05, 7.05672098e-09, -7.94807841e-13, -267002.281, -92.049197], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 111, + label = "PF6alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.19757047, 0.138930211, -0.000158187975, 8.43850058e-08, -1.72301759e-11, -312550.149, 15.9373033], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.2288155, 0.0415713155, -2.82987601e-05, 8.55828082e-09, -9.6501597e-13, -318494.702, -117.16435], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 112, + label = "PF7alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.36261609, 0.147456147, -0.000151855234, 7.0153564e-08, -1.14837017e-11, -363099.808, 6.84635227], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[33.2619613, 0.0504192766, -3.41406933e-05, 1.02377134e-08, -1.14486653e-12, -369807.702, -137.216411], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 113, + label = "PF8alkylr", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.58404937, 0.170058253, -0.000177530449, 8.4798177e-08, -1.48826085e-11, -413475.643, 4.84290967], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[36.4733387, 0.0609029469, -4.14002674e-05, 1.24465736e-08, -1.39517049e-12, -420773.593, -153.60494], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 114, + label = "PF2alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.95647817, 0.034083685, -3.75768683e-05, 1.97827077e-08, -4.01060351e-12, -62947.6417, 17.5352764], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[8.25263035, 0.0114284629, -7.38811507e-06, 2.18625884e-09, -2.43837964e-13, -64333.3415, -13.472365], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 115, + label = "PF3alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35160602, 0.0562836531, -6.10577976e-05, 3.08377211e-08, -5.85662832e-12, -113614.981, 16.0533306], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[13.2418504, 0.0181546305, -1.2012196e-05, 3.57260818e-09, -3.98338793e-13, -116064.627, -37.8437919], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 116, + label = "PF4alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17478667, 0.0831667319, -0.000105823213, 6.55924281e-08, -1.59670719e-11, -164348.181, 11.8590709], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[17.6413362, 0.0243547559, -1.6186582e-05, 4.88889622e-09, -5.54744491e-13, -167194.202, -57.6972237], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 117, + label = "PF5alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.07833612, 0.103764488, -0.000121404571, 6.78843203e-08, -1.47741299e-11, -215166.164, 12.512456], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[22.3946879, 0.0317643195, -2.13021762e-05, 6.41462937e-09, -7.23016827e-13, -219292.696, -81.9940852], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 118, + label = "PF6alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.99842716, 0.138043382, -0.000173851179, 1.05366853e-07, -2.49874285e-11, -265481.914, 15.9205826], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[27.1739493, 0.0384334474, -2.6074508e-05, 7.94122658e-09, -9.04060434e-13, -270571.627, -105.809797], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 119, + label = "PF7alkyl(s)", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68858738, 0.149327434, -0.000172302709, 9.42381125e-08, -1.99416393e-11, -315988.688, 8.69871566], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.9142261, 0.0457639556, -3.09661064e-05, 9.35278748e-09, -1.05507716e-12, -322100.77, -129.808444], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 120, + label = "PF2COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 F u0 p3 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17938295, 0.032927959, -3.71383959e-05, 2.05412407e-08, -4.4677301e-12, -74607.3571, 16.9440783], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[7.89952523, 0.0115343902, -7.27854318e-06, 2.12167246e-09, -2.34588118e-13, -75825.7356, -11.0240517], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 121, + label = "PF3COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54155563, 0.0512803861, -5.85647861e-05, 3.28836011e-08, -7.28698512e-12, -126512.283, 11.7010484], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[12.3006288, 0.0180939179, -1.15598204e-05, 3.3967817e-09, -3.77736373e-13, -128356.589, -31.0188724], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 122, + label = "PF4COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92968225, 0.0774501917, -9.63876073e-05, 5.91002473e-08, -1.43055442e-11, -177520.995, 9.56743268], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[16.9321382, 0.0246789772, -1.60886998e-05, 4.80625169e-09, -5.41697616e-13, -180083.417, -52.9715536], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 123, + label = "PF5COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78752542, 0.0998061455, -0.00011776235, 6.73030687e-08, -1.5090766e-11, -226902.718, 10.3251195], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[21.6424881, 0.0318592929, -2.10515685e-05, 6.30221216e-09, -7.08801378e-13, -230647.36, -76.6830036], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 124, + label = "PF6COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.86340282, 0.119416735, -0.000140070134, 7.95607947e-08, -1.77321814e-11, -277427.243, 4.82194158], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[26.1387778, 0.0387225447, -2.56398123e-05, 7.68122328e-09, -8.6411593e-13, -281902.684, -98.9212718], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 125, + label = "PF7COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.77495665, 0.155866787, -0.000189410958, 1.10668194e-07, -2.53002344e-11, -327538.786, 13.0114804], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.3522627, 0.0458967614, -3.09647177e-05, 9.3765662e-09, -1.06212714e-12, -333471.208, -125.942302], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 126, + label = "PF8COr", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 F u0 p3 c0 {3,S} +5 F u0 p3 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.2408365, 0.165956062, -0.000192976365, 1.08276057e-07, -2.38264605e-11, -378191.618, 1.96069643], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[34.6700558, 0.0550969817, -3.69744401e-05, 1.11325706e-08, -1.25503827e-12, -384420.352, -141.732724], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 127, + label = "PF8acid2r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u1 p0 c0 {2,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.49567106, 0.160250616, -0.000158736201, 7.12492746e-08, -1.13713189e-11, -384996.15, 6.58854933], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[33.0704668, 0.0645861479, -4.31915711e-05, 1.2854236e-08, -1.43123792e-12, -391642.845, -135.927001], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 128, + label = "PF8acid3r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u1 p0 c0 {4,S} {8,S} {9,S} +8 F u0 p3 c0 {7,S} +9 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.31368152, 0.158352375, -0.000159709715, 7.31922813e-08, -1.19596906e-11, -381631.616, 5.74275617], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.0815849, 0.0583425777, -3.8287744e-05, 1.13061169e-08, -1.25360356e-12, -388538.287, -142.635624], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 129, + label = "PF8acid4r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u1 p0 c0 {7,S} {11,S} {12,S} +11 F u0 p3 c0 {10,S} +12 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7529301, 0.17582076, -0.000206202407, 1.16921372e-07, -2.59880198e-11, -382718.809, 10.0851308], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.2870077, 0.0564896084, -3.74134172e-05, 1.12005372e-08, -1.25910081e-12, -389365.883, -143.749855], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 130, + label = "PF8acid5r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u1 p0 c0 {10,S} {14,S} {15,S} +14 F u0 p3 c0 {13,S} +15 C u0 p0 c0 {13,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.4048447, 0.173057946, -0.000204176408, 1.17158633e-07, -2.6441449e-11, -382439.17, 7.97819362], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[34.8682893, 0.0564754499, -3.72095867e-05, 1.11187005e-08, -1.2492865e-12, -388795.423, -140.308138], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 131, + label = "PF8acid6r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u1 p0 c0 {13,S} {17,S} {18,S} +17 F u0 p3 c0 {16,S} +18 C u0 p0 c0 {16,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.43877998, 0.159802003, -0.000167489538, 8.15684828e-08, -1.47954586e-11, -382525.737, 4.44197351], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.2214156, 0.0568950094, -3.74643721e-05, 1.11085877e-08, -1.23637211e-12, -389293.441, -143.297915], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 132, + label = "PF8acid7r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u1 p0 c0 {16,S} {20,S} {21,S} +20 F u0 p3 c0 {19,S} +21 C u0 p0 c0 {19,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +25 H u0 p0 c0 {3,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53408163, 0.169511876, -0.000192386829, 1.04950491e-07, -2.23155202e-11, -381788.145, 6.99934312], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[35.1375819, 0.056634416, -3.73754503e-05, 1.11461119e-08, -1.24856071e-12, -388385.672, -143.02899], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 133, + label = "PF8alkane2r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u1 p0 c0 {2,S} {6,S} {7,S} +6 F u0 p3 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.93494222, 0.170243173, -0.000181357365, 8.86080053e-08, -1.59872357e-11, -418034.796, 4.46381176], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[38.0162756, 0.0562878392, -3.79793633e-05, 1.13926705e-08, -1.27590195e-12, -425569.563, -159.726999], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 134, + label = "PF8alkane3r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u1 p0 c0 {5,S} {9,S} {10,S} +9 F u0 p3 c0 {8,S} +10 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.16397268, 0.158449503, -0.000151921001, 6.12613487e-08, -7.24272044e-12, -418807.805, 0.438152855], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[38.1422083, 0.056532391, -3.80390797e-05, 1.13358987e-08, -1.26031567e-12, -426503.243, -160.337307], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 135, + label = "PF8alkane4r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u1 p0 c0 {8,S} {12,S} {13,S} +12 F u0 p3 c0 {11,S} +13 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.78859061, 0.17078536, -0.000180626807, 8.67141162e-08, -1.51408825e-11, -418680.608, 5.74398173], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[38.5496194, 0.0556330643, -3.77360925e-05, 1.13454594e-08, -1.27167316e-12, -426427.405, -162.106421], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 136, + label = "PF7acylF2r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u1 p0 c0 {2,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77881719, 0.143983797, -0.000157789386, 8.25004599e-08, -1.67680664e-11, -333408.726, 9.75642551], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[28.7482877, 0.0535314719, -3.6249233e-05, 1.08992476e-08, -1.22415248e-12, -338873.898, -113.063225], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 137, + label = "PF7acylF3r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u1 p0 c0 {4,S} {8,S} {9,S} +8 F u0 p3 c0 {7,S} +9 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.41209093, 0.163713622, -0.000200560673, 1.1713958e-07, -2.66611318e-11, -329658.336, 19.7185986], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[32.3193797, 0.0454093429, -3.10915677e-05, 9.48505255e-09, -1.07871882e-12, -336106.038, -130.722422], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 138, + label = "PF7acylF4r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u1 p0 c0 {7,S} {11,S} {12,S} +11 F u0 p3 c0 {10,S} +12 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.09559204, 0.133927709, -0.000150467903, 8.13683274e-08, -1.71525686e-11, -330501.217, 2.75467634], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.0161576, 0.0460232419, -3.02778946e-05, 9.01945063e-09, -1.00979814e-12, -335674.22, -114.592674], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 139, + label = "PF7acylF5r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u1 p0 c0 {10,S} {14,S} {15,S} +14 F u0 p3 c0 {13,S} +15 C u0 p0 c0 {13,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.20412344, 0.154848158, -0.000190720953, 1.1336227e-07, -2.64089392e-11, -330145.889, 13.4249866], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.2272849, 0.0454205674, -3.05771504e-05, 9.26479e-09, -1.05083309e-12, -335883.773, -122.436832], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 140, + label = "PF7acylF6r", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u1 p0 c0 {13,S} {17,S} {18,S} +17 F u0 p3 c0 {16,S} +18 C u0 p0 c0 {16,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8769569, 0.156966024, -0.000194429966, 1.16322825e-07, -2.72863518e-11, -329089.582, 13.7383483], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[31.1669922, 0.0458713155, -3.08860527e-05, 9.35898152e-09, -1.06174923e-12, -334850.861, -123.261077], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 141, + label = "PF7ene1r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 F u0 p3 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83212545, 0.140674078, -0.000153603041, 7.73076347e-08, -1.45450458e-11, -289355.862, 13.9579809], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[30.5354499, 0.0440298668, -2.98903539e-05, 9.00159601e-09, -1.01080767e-12, -295604.981, -123.236817], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 142, + label = "PF7ene2r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u1 p0 c0 {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.58818377, 0.148006191, -0.000172647863, 9.55360141e-08, -2.04741105e-11, -293127.113, 20.3663315], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.755056, 0.0440456678, -2.97675277e-05, 8.9894231e-09, -1.01420422e-12, -299195.836, -117.699287], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 143, + label = "PF7ene3r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u1 p0 c0 {4,S} {7,S} {8,S} +7 F u0 p3 c0 {6,S} +8 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.73947076, 0.131236632, -0.000137995703, 6.74899459e-08, -1.23319173e-11, -300432.251, 5.97746557], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.1353777, 0.0467356369, -3.08681596e-05, 9.1542164e-09, -1.01864311e-12, -305965.564, -114.989341], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 144, + label = "PF7ene4r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u1 p0 c0 {6,S} {10,S} {11,S} +10 F u0 p3 c0 {9,S} +11 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +12 F u0 p3 c0 {11,S} +13 F u0 p3 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.4456423, 0.130647426, -0.000144550173, 7.62739401e-08, -1.55549477e-11, -295683.242, 5.57405896], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.2006831, 0.0448127352, -2.95763447e-05, 8.81019347e-09, -9.85379043e-13, -300893.524, -111.326649], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 145, + label = "PF7ene5r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u1 p0 c0 {9,S} {13,S} {14,S} +13 F u0 p3 c0 {12,S} +14 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +15 F u0 p3 c0 {14,S} +16 F u0 p3 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.5218746, 0.136452456, -0.000154882081, 8.3919787e-08, -1.76397646e-11, -296105.99, 9.19748248], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.6515982, 0.0444174726, -2.95554728e-05, 8.85262586e-09, -9.93952094e-13, -301556.13, -114.159885], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) + + +entry( + index = 146, + label = "PF7ene6r", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u1 p0 c0 {12,S} {16,S} {17,S} +16 F u0 p3 c0 {15,S} +17 C u0 p0 c0 {15,S} {18,S} {19,S} {20,S} +18 F u0 p3 c0 {17,S} +19 F u0 p3 c0 {17,S} +20 F u0 p3 c0 {17,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9024842, 0.143515395, -0.000175940362, 1.04787285e-07, -2.45347653e-11, -294771.762, 10.3586484], Tmin=(200.0,'K'), Tmax=(1000.0,'K')), + NASAPolynomial(coeffs=[29.2619314, 0.0438989399, -2.92476809e-05, 8.81349922e-09, -9.9665233e-13, -299934.718, -112.441359], Tmin=(1000.0,'K'), Tmax=(2500.0,'K')), + ], + Tmin = (200.0,'K'), + Tmax = (2500.0,'K'), + ), + reference = 'NCSU23', + referenceType = "Theory", +) diff --git a/input/thermo/libraries/PFCA_thermo.py b/input/thermo/libraries/PFCA_thermo.py new file mode 100644 index 0000000000..82a5f79759 --- /dev/null +++ b/input/thermo/libraries/PFCA_thermo.py @@ -0,0 +1,1527 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "PFCA_thermo" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 0, + label = "HF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-962.551,24.8316,3.2682,0.00103959,-2.2605e-06,2.27932e-09,-7.21878e-13,-33951,2.12947], Tmin=(100,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[725509,-1485.62,3.85873,0.00071085,-2.09543e-07,3.03112e-11,-1.63173e-15,-23482.3,-3.2241], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (100,'K'), + Tmax = (6000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """polynomial from ATcT.""", + longDesc = +""" + +""", +) + +entry( + index = 1, + label = "FC_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 F u0 p3 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.697783,0.0285739,-3.24394e-05,1.82244e-08,-3.96446e-12,-74951.3,21.0926], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.02782,0.00900158,-5.18115e-06,1.38568e-09,-1.41746e-13,-76136.1,-5.12554], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 2, + label = "CF3C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.04354,0.0304395,1.70911e-06,-3.26143e-08,1.73542e-11,-125707,19.5016], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.3983,0.0155451,-9.30451e-06,2.56056e-09,-2.67513e-13,-128213,-25.1297], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 3, + label = "C2F5C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.200951,0.0748973,-7.98183e-05,3.64531e-08,-4.79392e-12,-176615,28.2351], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.9329,0.0180874,-1.07005e-05,2.92324e-09,-3.03981e-13,-180496,-55.0398], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 4, + label = "C3F7C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} +14 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97805,0.0908073,-9.52988e-05,4.33466e-08,-5.91363e-12,-227611,22.7633], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[22.1912,0.0231732,-1.38588e-05,3.81222e-09,-3.98245e-13,-232374,-78.1509], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 5, + label = "C4F9C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} +17 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.80783,0.101516,-9.93114e-05,3.87227e-08,-2.79106e-12,-278426,11.7092], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[27.8292,0.0276128,-1.66008e-05,4.58228e-09,-4.79853e-13,-283993,-103.967], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 6, + label = "C5F11C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {20,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} +20 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.55638,0.144984,-0.00018531,1.16187e-07,-2.89681e-11,-329072,10.227], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[35.4063,0.0294291,-1.77941e-05,4.92571e-09,-5.16737e-13,-335858,-141.105], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 7, + label = "C6F13C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {23,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} +23 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89167,0.194213,-0.000282543,2.03943e-07,-5.8682e-11,-379597,15.9928], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[42.7268,0.0313233,-1.88915e-05,5.20874e-09,-5.44413e-13,-387815,-176.404], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 8, + label = "C7F15C_O_OH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {26,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u0 p0 c0 {19,S} {23,S} {24,S} {25,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 F u0 p3 c0 {22,S} +26 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.975636,0.257033,-0.000412784,3.26331e-07,-1.01484e-10,-429914,31.6971], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[48.6116,0.0364454,-2.27078e-05,6.46842e-09,-6.97825e-13,-439424,-203.866], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 9, + label = "c_CF2OC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0518,0.0368731,-4.20264e-05,2.38288e-08,-5.38233e-12,-70987.6,20.7329], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.46107,0.0105449,-6.1603e-06,1.67268e-09,-1.73378e-13,-72690.9,-15.9702], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 10, + label = "CF3_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.30416,0.0615381,-7.4651e-05,4.47855e-08,-1.06954e-11,-124632,21.2722], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.0809,0.014787,-8.72266e-06,2.38456e-09,-2.48395e-13,-127498,-41.6774], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 11, + label = "C2F5_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.84785,0.0882158,-0.000116517,7.7718e-08,-2.10043e-11,-175742,21.2138], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[19.9032,0.0187391,-1.11132e-05,3.04911e-09,-3.1843e-13,-179664,-67.0156], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 12, + label = "C3F7_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40388,0.105607,-0.000136555,8.96385e-08,-2.39955e-11,-225713,16.4274], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[25.0225,0.0237015,-1.40922e-05,3.87205e-09,-4.0474e-13,-230476,-89.5435], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 13, + label = "C4F9_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.02946,0.154161,-0.000218563,1.50662e-07,-4.07541e-11,-276040,25.1652], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[33.0247,0.0245094,-1.45901e-05,4.01092e-09,-4.19405e-13,-282604,-129.385], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 14, + label = "C5F11_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 F u0 p3 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.54975,0.146206,-0.000187009,1.19121e-07,-3.05406e-11,-326259,4.44267], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[36.9325,0.0319167,-1.93603e-05,5.41238e-09,-5.75029e-13,-332946,-144.558], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 15, + label = "C6F13_c_FCOC_O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 C u0 p0 c0 {15,S} {19,S} {20,S} {21,S} +19 F u0 p3 c0 {18,S} +20 F u0 p3 c0 {18,S} +21 C u0 p0 c0 {18,S} {22,S} {23,S} {24,S} +22 F u0 p3 c0 {21,S} +23 F u0 p3 c0 {21,S} +24 F u0 p3 c0 {21,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.03708,0.177666,-0.000239799,1.61786e-07,-4.39738e-11,-375667,1.9693], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[43.9773,0.0343004,-2.06756e-05,5.711e-09,-5.97336e-13,-383623,-178.22], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 16, + label = "CF2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21606,0.0132381,-4.23785e-06,-6.67864e-09,4.3791e-12,-74140.5,14.773], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.20118,0.00661606,-3.82472e-06,1.03037e-09,-1.06158e-13,-74982.5,-0.880396], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 17, + label = "CF3CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.13263,0.0328571,-2.83102e-05,8.88925e-09,1.10707e-13,-125139,13.8855], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.0949,0.0118267,-6.93251e-06,1.88611e-09,-1.95738e-13,-126900,-21.4556], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 18, + label = "C2F5CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 F u0 p3 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.05484,0.0603756,-6.76072e-05,3.62701e-08,-7.43749e-12,-176118,16.7119], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.8721,0.0158662,-9.38402e-06,2.56937e-09,-2.67902e-13,-179097,-46.9877], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 19, + label = "C3F7CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3777,0.07762,-8.36693e-05,4.18507e-08,-7.58222e-12,-226258,13.6397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[21.2722,0.020551,-1.224e-05,3.36539e-09,-3.51851e-13,-230253,-70.6883], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 20, + label = "C4F9CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.66465,0.0985071,-0.000111942,6.16655e-08,-1.33216e-11,-276634,9.48957], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[26.8072,0.0250594,-1.49932e-05,4.13327e-09,-4.32854e-13,-281563,-95.6297], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 21, + label = "C5F11CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.14701,0.128795,-0.000162695,1.02773e-07,-2.62726e-11,-326688,7.68276], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[33.1902,0.0284053,-1.70712e-05,4.71864e-09,-4.9505e-13,-332719,-125.307], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 22, + label = "C6F13CFO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 F u0 p3 c0 {19,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.29024,0.250536,-0.000450355,3.96951e-07,-1.3433e-10,-376401,61.9735], Tmin=(100,'K'), Tmax=(835.14,'K')), + NASAPolynomial(coeffs=[25.8508,0.0570892,-3.19532e-05,6.31543e-09,-4.38163e-13,-380392,-79.0504], Tmin=(835.14,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """UPDATE RMG""", + longDesc = +""" + +""", +) + +entry( + index = 23, + label = "CF2CF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97198,0.0382622,-5.33417e-05,3.9882e-08,-1.23195e-11,-82774.5,15.3983], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.90665,0.00996112,-5.83609e-06,1.58818e-09,-1.64908e-13,-84251.2,-18.2304], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 24, + label = "CF3CFCF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 F u0 p3 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48756,0.0445189,-1.69994e-05,-4.62355e-08,4.1721e-11,-140912,13.4084], Tmin=(10,'K'), Tmax=(600.48,'K')), + NASAPolynomial(coeffs=[8.64988,0.0279311,-2.00276e-05,6.49183e-09,-7.83507e-13,-141852,-11.5361], Tmin=(600.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 25, + label = "C2F5CFCF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 F u0 p3 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.52143,0.0767152,-8.69305e-05,4.67022e-08,-9.67042e-12,-192428,14.4819], Tmin=(100,'K'), Tmax=(1186.72,'K')), + NASAPolynomial(coeffs=[22.5153,0.0126941,-6.00895e-06,1.24292e-09,-9.37946e-14,-196936,-80.4041], Tmin=(1186.72,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 26, + label = "C3F7CFCF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 F u0 p3 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.49067,0.156349,-0.000272461,2.35798e-07,-7.90237e-11,-242436,40.2194], Tmin=(100,'K'), Tmax=(821.99,'K')), + NASAPolynomial(coeffs=[18.4245,0.0362786,-1.99729e-05,3.94731e-09,-2.74849e-13,-245257,-52.8257], Tmin=(821.99,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 27, + label = "C4F9CFCF2", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 F u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +7 F u0 p3 c0 {6,S} +8 F u0 p3 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 F u0 p3 c0 {9,S} +11 F u0 p3 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 F u0 p3 c0 {12,S} +14 F u0 p3 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 F u0 p3 c0 {15,S} +17 F u0 p3 c0 {15,S} +18 F u0 p3 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[21.6723,0.0452311,-2.51008e-05,4.95162e-09,-3.43431e-13,-295615,-64.8766], Tmin=(100,'K'), Tmax=(833.61,'K')), + NASAPolynomial(coeffs=[-4.18356,0.198564,-0.000353669,3.09833e-07,-1.04407e-10,-292321,49.0582], Tmin=(833.61,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 28, + label = "CF3", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46154,0.012951,-2.16597e-06,-9.80605e-09,5.70994e-12,-57563.5,14.0624], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91197,0.00585949,-3.4737e-06,9.5196e-10,-9.92796e-14,-58559.9,-4.16067], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 29, + label = "C2F5", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 F u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.23383,0.0425453,-5.01472e-05,2.9142e-08,-6.76596e-12,-110109,17.6566], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.2572,0.0104311,-6.20931e-06,1.70753e-09,-1.78587e-13,-112180,-27.0316], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, CBH(ANL0), conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 30, + label = "C2F5CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 F u0 p3 c0 {5,S} +7 F u0 p3 c0 {5,S} +8 C u1 p0 c0 {5,S} {9,S} {10,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.77731,0.053404,-5.11043e-05,1.86249e-08,-7.10595e-13,-161276,8.32897], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.1071,0.0143335,-8.56142e-06,2.35918e-09,-2.47062e-13,-164278,-53.737], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, CBH(F12b), conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 31, + label = "C3F7CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 F u0 p3 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38422,0.0942548,-0.000117679,6.8937e-08,-1.54917e-11,-213777,15.0073], Tmin=(100,'K'), Tmax=(1097.74,'K')), + NASAPolynomial(coeffs=[25.7241,0.0128515,-6.44618e-06,1.38447e-09,-1.0724e-13,-218682,-94.8532], Tmin=(1097.74,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 32, + label = "C4F9CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 F u0 p3 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.3944,0.180663,-0.000328817,2.90654e-07,-9.80932e-11,-259904,44.9439], Tmin=(100,'K'), Tmax=(845.78,'K')), + NASAPolynomial(coeffs=[19.7078,0.0395518,-2.20624e-05,4.33321e-09,-2.987e-13,-262672,-55.9064], Tmin=(845.78,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 33, + label = "C5F11CF2", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 F u0 p3 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[22.9303,0.0485491,-2.72171e-05,5.34399e-09,-3.67827e-13,-313021,-67.8166], Tmin=(100,'K'), Tmax=(849.23,'K')), + NASAPolynomial(coeffs=[-5.08115,0.222802,-0.000409742,3.64308e-07,-1.23314e-10,-309789,53.761], Tmin=(849.23,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermo estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 34, + label = "CF2C_O_OH", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 O u0 p2 c0 {4,S} {7,S} +6 O u0 p2 c0 {4,D} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.48397,0.0376948,-3.39511e-05,1.35398e-08,-1.87254e-12,-74956.7,19.4471], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.98133,0.0128912,-8.00759e-06,2.2734e-09,-2.43409e-13,-77209.3,-24.0706], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """partition function via MESS, CBH(ANL0), conversion via automech.""", + longDesc = +""" + +""", +) + +entry( + index = 35, + label = "CF2CF2C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u1 p0 c0 {4,S} {8,S} {9,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.686509,0.0802268,-0.000133162,1.17087e-07,-4.07343e-11,-125465,27.2941], Tmin=(100,'K'), Tmax=(790.07,'K')), + NASAPolynomial(coeffs=[9.66133,0.0261567,-1.41185e-05,2.80852e-09,-1.97796e-13,-126614,-12.1845], Tmin=(790.07,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 36, + label = "CF2C2F4C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u1 p0 c0 {7,S} {11,S} {12,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.07402,0.12368,-0.000216206,1.91707e-07,-6.59104e-11,-175587,35.8048], Tmin=(100,'K'), Tmax=(821.89,'K')), + NASAPolynomial(coeffs=[13.4305,0.0342877,-1.87451e-05,3.70559e-09,-2.58425e-13,-177336,-27.4629], Tmin=(821.89,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 37, + label = "CF2C3F6C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u1 p0 c0 {10,S} {14,S} {15,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.76443,0.165863,-0.000297283,2.65545e-07,-9.11955e-11,-225472,44.635], Tmin=(100,'K'), Tmax=(833.82,'K')), + NASAPolynomial(coeffs=[16.6735,0.0432488,-2.38782e-05,4.71117e-09,-3.27114e-13,-227693,-39.4876], Tmin=(833.82,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 38, + label = "CF2C4F8C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {19,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u1 p0 c0 {13,S} {17,S} {18,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.45259,0.208018,-0.000378263,3.39262e-07,-1.16436e-10,-275357,53.4571], Tmin=(100,'K'), Tmax=(840.14,'K')), + NASAPolynomial(coeffs=[19.9048,0.0522305,-2.90237e-05,5.71972e-09,-3.96053e-13,-278045,-51.4472], Tmin=(840.14,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 39, + label = "CF2C5F10C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {22,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u1 p0 c0 {16,S} {20,S} {21,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.13954,0.250158,-0.00045919,4.12911e-07,-1.41648e-10,-325242,62.2749], Tmin=(100,'K'), Tmax=(844.08,'K')), + NASAPolynomial(coeffs=[23.1304,0.0612224,-3.41752e-05,6.72972e-09,-4.65115e-13,-328394,-63.3749], Tmin=(844.08,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) + +entry( + index = 40, + label = "CF2C6F12C_O_OH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {25,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 F u0 p3 c0 {4,S} +6 F u0 p3 c0 {4,S} +7 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +8 F u0 p3 c0 {7,S} +9 F u0 p3 c0 {7,S} +10 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +11 F u0 p3 c0 {10,S} +12 F u0 p3 c0 {10,S} +13 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +14 F u0 p3 c0 {13,S} +15 F u0 p3 c0 {13,S} +16 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +17 F u0 p3 c0 {16,S} +18 F u0 p3 c0 {16,S} +19 C u0 p0 c0 {16,S} {20,S} {21,S} {22,S} +20 F u0 p3 c0 {19,S} +21 F u0 p3 c0 {19,S} +22 C u1 p0 c0 {19,S} {23,S} {24,S} +23 F u0 p3 c0 {22,S} +24 F u0 p3 c0 {22,S} +25 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.82611,0.292294,-0.000540102,4.86542e-07,-1.66856e-10,-375128,71.0914], Tmin=(100,'K'), Tmax=(846.77,'K')), + NASAPolynomial(coeffs=[26.3535,0.0702187,-3.93293e-05,7.74037e-09,-5.3423e-13,-378743,-75.2884], Tmin=(846.77,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + reference = Reference(authors=['Caroline Rocchio', 'C. Franklin Goldsmith'], title='pfca_final', year='2024'), + referenceType = "Theory", + shortDesc = """Thermophysical properties estimated by RMG.""", + longDesc = +""" + +""", +) +