diff --git a/input/kinetics/libraries/DMF_R_Addition_multipleBond/dictionary.txt b/input/kinetics/libraries/DMF_R_Addition_multipleBond/dictionary.txt new file mode 100644 index 0000000000..9f27c9a029 --- /dev/null +++ b/input/kinetics/libraries/DMF_R_Addition_multipleBond/dictionary.txt @@ -0,0 +1,63 @@ +H_rad +multiplicity 2 +1 H u1 p0 c0 + +DMF +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC1=C[CH]C(C)O1 +multiplicity 2 +1 H u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u1 p0 c0 {5,S} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C[C]1CC=C(C)O1 +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/libraries/DMF_R_Addition_multipleBond/reactions.py b/input/kinetics/libraries/DMF_R_Addition_multipleBond/reactions.py new file mode 100644 index 0000000000..73855e87e6 --- /dev/null +++ b/input/kinetics/libraries/DMF_R_Addition_multipleBond/reactions.py @@ -0,0 +1,33 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "DMF_R_Addition_multipleBond_kinetics" +shortDesc = u"DMF_R_Addition_multipleBond" +longDesc = u""" + +""" + +entry( + index = 0, + label = "H_rad + DMF <=> CC1=C[CH]C(C)O1", + degeneracy = 1, + kinetics = Arrhenius( + A = (431195000, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (2.9754015296e+03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1, + label = "H_rad + DMF <=> C[C]1CC=C(C)O1", + degeneracy = 1, + kinetics = Arrhenius( + A = (4246600, 'cm^3/(mol*s)'), + n = 1.98, + Ea = (3.4996367113e+03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + diff --git a/input/kinetics/libraries/H_abstraction_DMF/dictionary.txt b/input/kinetics/libraries/H_abstraction_DMF/dictionary.txt new file mode 100644 index 0000000000..cf0f9de417 --- /dev/null +++ b/input/kinetics/libraries/H_abstraction_DMF/dictionary.txt @@ -0,0 +1,59 @@ +H_rad +multiplicity 2 +1 H u1 p0 c0 + +DMF +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +DMF_rad_on_methyl +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +DMF_rad_on_ring +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/libraries/H_abstraction_DMF/reactions.py b/input/kinetics/libraries/H_abstraction_DMF/reactions.py new file mode 100644 index 0000000000..15071ff533 --- /dev/null +++ b/input/kinetics/libraries/H_abstraction_DMF/reactions.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "H_abstraction_DMF_kinetics" +shortDesc = u"H_abstraction_DMF" +longDesc = u""" + +""" +#RMG +#entry( +# index = 1, +# label = "H_rad + DMF <=> H2 + DMF_rad_on_methyl", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (6100.68, 'cm^3/(mol*s)'), +# n = 3.15, +# Ea = (4.3166754302e+03, 'cal/mol'), +# T0 = (1, 'K'), +# ), +#) + +#Tran 2017 CBS-QB3 300-2500K https://www.sciencedirect.com/science/article/pii/S0010218017301256#bib0047 +#DMF+R1H=R1C6H7O+H2 1.55E+05 2.700 3434.0 !CBSQ-B3! Tran 2017 ~700-1200K + +entry( + index = 0, + label = "H_rad + DMF <=> H2 + DMF_rad_on_methyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.55E+05, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (3434.0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1, + label = "H_rad + DMF <=> H2 + DMF_rad_on_ring", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.73, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.1e+03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + diff --git a/input/thermo/libraries/Furfuryl_T3.py b/input/thermo/libraries/Furfuryl_T3.py new file mode 100644 index 0000000000..e87140e25e --- /dev/null +++ b/input/thermo/libraries/Furfuryl_T3.py @@ -0,0 +1,1013 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Furfuryl" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project Furfuryl + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: None +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species s0_furfuryl (run time: 0:15:44) +Species s1_OC=C1C=CCO1 (run time: 0:07:43) +Species s2_C5H6O2 (Failed!) (run time: None) +Species s3_OC1OOC2C=C1OC2 (run time: 0:32:58) +Species s4_C5H6O2 (run time: 0:26:32) +Species s5_O=C1CC=CC1O (run time: 0:10:15) +Species s6_C5H6O4 (Failed!) (run time: None) +Species s7_O=C1C=CCC1O (run time: 1 day, 0:11:37) +Species s8_C=CC=C1OC1O (run time: 1 day, 0:17:07) + +Overall time since project initiation: 11:29:56 +Species s9_C5H5O (run time: 0:08:21) +Species s10_C=CC1OC1=CO (run time: 0:14:15) +Species s11_C=C1OC=CC1O (run time: 0:12:59) +Species s12_C5H6O2 (Failed!) (run time: None) +Species s13_O=CC1=CCCO1 (run time: 0:09:28) +Species s14_C5H6O4 (Failed!) (run time: None) +Species s15_C5H6O4 (Failed!) (run time: None) +Species s16_C5H6O4 (Failed!) (run time: None) +Species s17_C4H3O3 (run time: 1 day, 1:04:01) +Species s18_O=C=CC1CC1O (run time: 1 day, 0:19:24) +Species s19_P1 (run time: 1 day, 0:15:34) +Species s20_P10 (run time: 0:07:23) +Species s21_O=CC1C=C1CO (run time: 0:28:18) +Species s22_C5H6O2 (Failed!) (run time: None) +Species s23_OCC12C=CC1O2 (run time: 0:17:23) +Species s24_O=CC1=CC=CO1 (run time: 0:06:21) +Species s25_C5H6O2 (Failed!) (run time: None) +""" +entry( + index = 0, + label = "s0_furfuryl", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91554,0.00504892,0.000150502,-2.81491e-07,1.63945e-10,-28946.1,12.4576], Tmin=(10,'K'), Tmax=(534.673,'K')), + NASAPolynomial(coeffs=[-0.270298,0.0537935,-3.51461e-05,1.09569e-08,-1.30399e-12,-28747.6,27.7013], Tmin=(534.673,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-240.704,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.31023500 -1.11777300 0.21137400 +O 2.50038900 -0.07415400 0.60480800 +C 1.66339300 0.07483300 -0.54300500 +C 0.20981700 0.07648700 -0.21983800 +C -0.76536600 1.02464800 -0.22063100 +C -1.96448400 0.38344600 0.23406100 +C -1.62965100 -0.90733700 0.48479900 +H 1.92597500 1.03351900 -0.99136200 +H 1.87619600 -0.71250700 -1.27973700 +H -0.64549900 2.05777900 -0.50609500 +H -2.93923500 0.82787500 0.35711400 +H -2.17814300 -1.76295900 0.84052000 +H 2.25684000 -0.90388600 1.02798700 +""", +) + +entry( + index = 1, + label = "s21_O=CC1C=C1CO", + molecule = +""" +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {2,D} {3,S} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67963,0.0320696,1.81951e-05,-4.69662e-08,2.13129e-11,-6434.65,11.8093], Tmin=(10,'K'), Tmax=(835.109,'K')), + NASAPolynomial(coeffs=[4.62403,0.0414992,-2.38043e-05,6.569e-09,-7.02882e-13,-7078.94,4.51015], Tmin=(835.109,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-53.5098,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 5, 'H-O': 1, 'C-O': 1, 'C-C': 4, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.44044800 1.49585100 -0.41232100 +O -1.01547900 1.65764600 1.37284500 +C -1.00076200 -0.49256600 0.32983400 +C 1.69641800 0.11918900 -0.19986900 +C 0.51695900 -0.56646000 0.38160600 +C -0.08916200 -1.28230200 1.25985800 +C -1.62779600 0.76510500 0.82506600 +H -1.57081100 -1.02113800 -0.43571800 +H 1.93614300 -0.31078000 -1.17751400 +H 2.56084600 -0.04738300 0.45838000 +H -0.10626000 -1.94369500 2.10769000 +H -2.72151000 0.85995400 0.65735100 +H 0.94835500 1.82190200 0.35442900 +""", +) + +entry( + index = 2, + label = "s20_P10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {11,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90517,0.00565635,0.000152725,-2.89385e-07,1.69515e-10,-21753.4,11.2173], Tmin=(10,'K'), Tmax=(540.684,'K')), + NASAPolynomial(coeffs=[0.246913,0.0529524,-3.46156e-05,1.0816e-08,-1.29111e-12,-21653.5,23.8819], Tmin=(540.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-180.905,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.18022800 1.19717100 0.05400200 +O 2.79970000 0.44563300 0.60002400 +C -0.75179000 -0.99907300 0.25013500 +C 0.50196100 -0.15062200 0.32002100 +C -1.78367200 0.05863100 -0.08565600 +C -1.17731600 1.23763600 -0.17366600 +C 1.77248000 -0.45503200 0.57533200 +H -0.69050200 -1.77728100 -0.52018700 +H -0.97058000 -1.50495900 1.19827500 +H -2.83735400 -0.12272400 -0.22864800 +H 2.08996500 -1.46630800 0.78733200 +H -1.56484400 2.22098000 -0.39265500 +H 2.43172300 1.31594500 0.40213300 +""", +) + +entry( + index = 3, + label = "s23_OCC12C=CC1O2", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {7,D} {11,S} +7 C u0 p0 c0 {4,S} {6,D} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89977,0.00587458,0.000152809,-2.85242e-07,1.63439e-10,2042.62,11.4287], Tmin=(10,'K'), Tmax=(557.821,'K')), + NASAPolynomial(coeffs=[0.292028,0.0538833,-3.58185e-05,1.13397e-08,-1.36706e-12,2100.68,23.6407], Tmin=(557.821,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (16.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 1, 'C-O': 3, 'C-C': 4, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.52136100 2.03472700 1.92964800 +O -2.33364800 -0.18343700 0.40876700 +C -0.76870000 1.61076000 0.75567100 +C -0.26703200 1.29740200 2.08851700 +C -1.49897300 0.75861200 -0.23731300 +C 0.42046800 2.57936500 0.60423700 +C 0.87901200 2.28211600 1.82786600 +H -0.29947600 0.36773800 2.63868200 +H -2.07407900 1.40925100 -0.91488400 +H -0.78051500 0.20161200 -0.84480900 +H 0.67585400 3.32338000 -0.13878500 +H 1.65867100 2.68683200 2.45918700 +H -2.78675400 0.30198700 1.11031800 +""", +) + +entry( + index = 4, + label = "s17_C4H3O3", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91229,0.0050446,0.00011946,-2.22308e-07,1.25058e-10,-27671.3,12.1116], Tmin=(10,'K'), Tmax=(578.721,'K')), + NASAPolynomial(coeffs=[1.4481,0.0422841,-2.94383e-05,9.55434e-09,-1.1675e-12,-27724.5,19.7285], Tmin=(578.721,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-230.111,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 3, 'C-O': 3, 'C-C': 2, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.00358500 -1.36817200 0.23300800 +O -1.84534900 -0.34421600 1.23804800 +O 2.24970300 -1.29284400 0.03188200 +C -1.08592300 -0.42447500 0.14865100 +C -0.40448500 0.91723700 -0.14076100 +C 0.90420500 0.71456300 -0.20448100 +C 1.19676300 -0.73017500 0.02506800 +H -1.72416400 -0.73498700 -0.70106800 +H -0.97470300 1.82909900 -0.23754100 +H 1.68753700 1.43397000 -0.39280700 +""", +) + +entry( + index = 5, + label = "s24_O=CC1=CC=CO1", + molecule = +""" +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {1,S} {5,D} {10,S} +7 C u0 p0 c0 {2,D} {3,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93514,0.00379393,0.000123682,-2.22571e-07,1.24553e-10,-20889.6,10.7076], Tmin=(10,'K'), Tmax=(549.713,'K')), + NASAPolynomial(coeffs=[-0.273743,0.0476572,-3.21281e-05,1.01933e-08,-1.22551e-12,-20626.9,26.6754], Tmin=(549.713,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-173.713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 4, 'C=C': 2, 'C-O': 2, 'C-C': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.09961500 -1.16685900 -0.40969900 +O 2.79794000 0.76733400 0.25439700 +C 0.60841500 -0.05589200 -0.02299600 +C -0.25829000 0.94326900 0.33305600 +C -1.56872400 0.42203700 0.15700500 +C -1.40917800 -0.85722500 -0.29363700 +C 2.06142000 -0.14201500 -0.06126400 +H 0.02993700 1.92372500 0.67618200 +H -2.50595600 0.92323100 0.33836900 +H -2.10374900 -1.63542600 -0.56342000 +H 2.44779800 -1.12217800 -0.40799500 +""", +) + +entry( + index = 6, + label = "s13_O=CC1=CCCO1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {11,S} +5 C u0 p0 c0 {3,S} {12,D} {13,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94624,0.0194866,4.91753e-05,-7.28258e-08,2.81479e-11,-25457.5,11.1162], Tmin=(10,'K'), Tmax=(914.308,'K')), + NASAPolynomial(coeffs=[3.93431,0.041525,-2.30509e-05,6.13845e-09,-6.34789e-13,-26374.3,6.1471], Tmin=(914.308,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-211.594,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 6, 'C-O': 2, 'C-C': 3, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.16516400 -1.17448200 -0.45596600 +O 3.06779200 0.76843300 0.15897000 +C -1.35615100 0.58953900 0.14719200 +C -1.23439800 -0.92583100 -0.14739600 +C 0.85561400 -0.05406800 -0.07160500 +C 0.09226900 0.97754600 0.30592400 +C 2.32790500 -0.13836900 -0.14402800 +H -1.82331300 1.14049800 -0.67845400 +H -1.95527800 0.78471400 1.04078800 +H -1.49068800 -1.52971800 0.72788600 +H -1.82570500 -1.26252200 -0.99829500 +H 0.46761700 1.93932000 0.61872800 +H 2.70917200 -1.11506400 -0.50373600 +""", +) + +entry( + index = 7, + label = "s18_O=C=CC1CC1O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 O u0 p2 c0 {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73026,0.0230004,7.96651e-05,-1.7518e-07,1.06362e-10,-16412.5,12.4008], Tmin=(10,'K'), Tmax=(545.01,'K')), + NASAPolynomial(coeffs=[2.33849,0.0480481,-3.00962e-05,9.01875e-09,-1.03712e-12,-16481.1,16.2495], Tmin=(545.01,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-136.499,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-O': 1, 'C-C': 4, 'H-O': 1, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.38791600 1.75917500 -0.41281500 +O 1.40241100 -3.26880300 0.48447800 +C 0.04009300 -0.03444500 0.62777700 +C -0.72045400 0.53581300 -0.55582200 +C -1.30121900 -0.60928700 0.20342700 +C 1.31022900 -0.79405500 0.43050400 +C 1.36644500 -2.10602700 0.46902700 +H -0.00172100 0.58913000 1.51710200 +H -0.31342300 0.33092800 -1.54445200 +H -2.14872200 -0.38065000 0.83713000 +H -1.32994500 -1.58365200 -0.26944100 +H 2.25030500 -0.27586200 0.27335100 +H -0.73931000 2.46422900 -0.51063600 +""", +) + +entry( + index = 8, + label = "s9_C5H5O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {2,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.15367,-0.0147632,0.000219242,-3.93131e-07,2.25609e-10,6062.02,10.4373], Tmin=(10,'K'), Tmax=(563.002,'K')), + NASAPolynomial(coeffs=[0.720853,0.0439784,-2.8787e-05,8.94409e-09,-1.0563e-12,5904.12,20.1915], Tmin=(563.002,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (50.3795,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 2, 'C-C': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.08663900 -1.23922400 -0.18106500 +C 0.63558500 -0.05366400 -0.17322500 +C -0.23549000 0.98066100 0.22193800 +C -1.49626900 0.39539500 0.45197900 +C -1.35855800 -0.94373900 0.19647400 +C 1.96439600 -0.07789400 -0.52094200 +H 0.03755500 2.01898500 0.32179600 +H -2.40161500 0.88981700 0.76735700 +H -2.04325900 -1.77423800 0.23722800 +H 2.53922200 0.83666500 -0.51947000 +H 2.44556100 -1.00484300 -0.79761200 +""", +) + +entry( + index = 9, + label = "s19_P1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {12,S} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {1,S} {5,D} {11,S} +7 C u1 p0 c0 {2,S} {3,S} {10,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89201,0.00625506,0.00014342,-2.70155e-07,1.54015e-10,-14562.3,11.205], Tmin=(10,'K'), Tmax=(573.661,'K')), + NASAPolynomial(coeffs=[1.33044,0.0489741,-3.3279e-05,1.07272e-08,-1.31105e-12,-14677.5,18.5746], Tmin=(573.661,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-121.124,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 4, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.10352500 1.05237200 0.10642800 +O -2.72220300 0.33721900 0.54574600 +C -0.39331500 -0.26460100 0.43491500 +C 0.80216700 -0.99236300 0.47271900 +C 1.83787400 -0.08014900 0.15666700 +C 1.25709100 1.13635600 -0.05680900 +C -1.72387800 -0.57791400 0.64681600 +H 0.89634100 -2.04173500 0.69999500 +H 2.89340900 -0.29405100 0.09312500 +H -2.05529200 -1.57112600 0.90651400 +H 1.63910100 2.10823400 -0.31704700 +H -2.32777000 1.18775900 0.31162500 +""", +) + +entry( + index = 10, + label = "s1_OC=C1C=CCO1", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90801,0.00550806,0.000152563,-2.89258e-07,1.70005e-10,-23227.4,11.0483], Tmin=(10,'K'), Tmax=(536.265,'K')), + NASAPolynomial(coeffs=[0.135492,0.0530283,-3.45677e-05,1.07701e-08,-1.28242e-12,-23101.5,24.2994], Tmin=(536.265,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-193.159,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.53551700 -0.89762700 0.06247000 +O 2.78146500 0.76279400 0.09037700 +C -0.78385900 -1.47996500 0.02911500 +C 0.41266400 0.48644700 -0.00269800 +C -1.71246200 -0.30104000 -0.06291700 +C -0.99064100 0.82661800 -0.07958000 +C 1.51134600 1.25463200 0.01285500 +H -0.93108400 -2.07857400 0.93770900 +H -0.85254700 -2.15502700 -0.83409100 +H -2.78869000 -0.38932500 -0.10681300 +H -1.36427300 1.83885100 -0.13981900 +H 1.46471300 2.33254500 -0.03572400 +H 2.71785200 -0.20033100 0.12911600 +""", +) + +entry( + index = 11, + label = "s10_C=CC1OC1=CO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {7,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70588,0.0258337,8.06136e-05,-2.09786e-07,1.51243e-10,-5563.86,12.0857], Tmin=(10,'K'), Tmax=(445.901,'K')), + NASAPolynomial(coeffs=[2.34109,0.048522,-3.08471e-05,9.39355e-09,-1.09657e-12,-5545.98,16.4034], Tmin=(445.901,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-46.2765,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.74857200 -1.03865100 -0.88888900 +O 3.29076600 -0.11239200 0.73567500 +C -0.26079400 0.05495800 -0.68671000 +C 1.06456300 0.06128500 -0.13113200 +C -1.44630300 -0.31605800 0.10719600 +C 2.08133400 0.51646300 0.57786100 +C -2.67559300 0.10452000 -0.18131800 +H -0.44496300 0.61957200 -1.59771400 +H -1.25626000 -0.94866800 0.96916900 +H 2.02535700 1.46040300 1.10036100 +H -2.87331200 0.73762500 -1.04066200 +H -3.52583400 -0.16342200 0.43411600 +H 3.27250400 -0.94393600 0.24806200 +""", +) + +entry( + index = 12, + label = "s3_OC1OOC2C=C1OC2", + molecule = +""" +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,S} {15,S} +5 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,S} {8,S} {13,S} +8 C u0 p0 c0 {1,S} {7,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} {14,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85984,0.00803983,0.000188629,-3.50042e-07,1.96372e-10,-14517.6,12.0515], Tmin=(10,'K'), Tmax=(581.471,'K')), + NASAPolynomial(coeffs=[0.0852103,0.0664801,-4.58998e-05,1.48967e-08,-1.82547e-12,-14627.6,23.4946], Tmin=(581.471,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.767,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'O-O': 1, 'C-H': 5, 'C-O': 5, 'C-C': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.07743800 1.10067000 -1.24347000 +O -0.45802900 -0.05569400 1.13726800 +O 0.89018300 -0.60500600 1.03450400 +O 2.50387400 0.69896600 -0.18213400 +C -1.36210200 -0.26495700 -0.11769400 +C -1.31063100 1.08918900 -0.79433900 +C 1.64587100 -0.36136700 -0.25890900 +C 0.48585500 -0.21336900 -1.19673500 +C -0.52416500 -1.09982800 -1.00097100 +H -2.31775900 -0.61341300 0.26735400 +H -1.43635600 1.92229800 -0.10647700 +H -1.98799100 1.17337400 -1.64908900 +H 2.22200400 -1.28142700 -0.34143700 +H -0.32326200 -2.13708400 -0.77492900 +H 1.97702900 1.50303600 -0.29239100 +""", +) + +entry( + index = 13, + label = "s11_C=C1OC=CC1O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89692,0.00601941,0.000152059,-2.83888e-07,1.62262e-10,-21818.6,11.588], Tmin=(10,'K'), Tmax=(562.226,'K')), + NASAPolynomial(coeffs=[0.494031,0.0532554,-3.53971e-05,1.12348e-08,-1.35879e-12,-21799.9,22.809], Tmin=(562.226,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-181.453,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.21202400 -0.48954000 -1.44530900 +O 0.18611900 1.22023200 1.54217400 +C -0.11538700 -0.01113100 0.88973100 +C 0.67288100 -0.23631700 -0.40207800 +C -1.53054000 -0.15007400 0.38223300 +C -1.48448000 -0.41129900 -0.92147200 +C 1.98312700 -0.17050400 -0.59883100 +H 0.13071400 -0.77098000 1.63694000 +H -2.41517700 -0.05810000 0.99206700 +H -2.26911400 -0.57817500 -1.64426200 +H 2.41291700 -0.31150200 -1.58169600 +H 2.63778200 0.03806400 0.23592700 +H 0.00319300 1.92932400 0.91457900 +""", +) + +entry( + index = 14, + label = "s4_C5H6O2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 O u0 p2 c0 {2,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64947,0.0306719,3.95813e-05,-9.71088e-08,5.43284e-11,-8248.53,12.1971], Tmin=(10,'K'), Tmax=(629.364,'K')), + NASAPolynomial(coeffs=[3.40597,0.0456067,-2.79203e-05,8.1913e-09,-9.24885e-13,-8483.02,11.1527], Tmin=(629.364,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-68.6266,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-O': 1, 'C-C': 4, 'H-O': 1, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.64874600 -1.06051000 -0.29559600 +O -0.18977400 -1.23324700 2.63875600 +C -2.30256600 0.06335000 1.97322200 +C -1.37371900 -0.10391400 0.67649100 +C -0.95632800 -0.57623400 2.00165600 +C -3.50448500 -0.77261100 2.16612100 +C -4.61868100 -0.36726800 2.77416800 +H -2.37811300 1.09776700 2.30072200 +H -0.97375900 0.84927100 0.32853800 +H -3.44229400 -1.78568300 1.77805200 +H -5.46587200 -1.03203100 2.89341500 +H -4.71934700 0.63439000 3.17954100 +H -2.35177900 -0.71977800 -0.86077200 +""", +) + +entry( + index = 15, + label = "s5_O=C1CC=CC1O", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 O u0 p2 c0 {1,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90746,0.00559476,0.000154495,-2.96652e-07,1.76857e-10,-30382.7,11.9097], Tmin=(10,'K'), Tmax=(528.138,'K')), + NASAPolynomial(coeffs=[0.214418,0.0528116,-3.42727e-05,1.06299e-08,-1.26098e-12,-30261.1,24.8276], Tmin=(528.138,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-252.65,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-O': 1, 'C-C': 4, 'H-O': 1, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.03851200 0.97415500 -0.09615400 +O 1.32021700 -1.74745700 -0.46279900 +C 0.86558000 0.43699900 0.48115600 +C -1.01538600 -0.99634800 -0.29816700 +C 0.50100800 -0.93492700 -0.11926600 +C -0.37906700 1.23488700 0.20281600 +C -1.39605300 0.46080200 -0.18269900 +H 1.00043900 0.30692000 1.57057300 +H -1.45816400 -1.61803100 0.49113500 +H -1.27851400 -1.46307200 -1.25205700 +H -0.41886700 2.30738800 0.34320200 +H -2.39612000 0.81733100 -0.39757000 +H 2.61641700 0.22134600 -0.28017100 +""", +) + +entry( + index = 16, + label = "s7_O=C1C=CCC1O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 O u0 p2 c0 {1,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91836,0.00486334,0.000149322,-2.76764e-07,1.5996e-10,-32737.6,11.6792], Tmin=(10,'K'), Tmax=(536.403,'K')), + NASAPolynomial(coeffs=[-0.445685,0.0541615,-3.53895e-05,1.1037e-08,-1.31485e-12,-32510.4,27.7681], Tmin=(536.403,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-272.227,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-O': 1, 'C-C': 4, 'H-O': 1, 'C=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.11358700 -0.32493100 0.12197600 +O 0.85306400 2.22033600 0.04584600 +C 0.83282300 -0.15611400 -0.44139800 +C -0.19536600 -1.19064900 0.03885900 +C 0.21122000 1.19705700 -0.05351100 +C -1.43859300 -0.36498200 0.27100100 +C -1.21880500 0.95689800 0.21421100 +H 0.88221900 -0.17639000 -1.54261300 +H -0.36375800 -2.00827000 -0.66689800 +H 0.15447600 -1.63729500 0.97574600 +H -2.39887500 -0.82141700 0.48411800 +H -1.93641500 1.74612600 0.39389700 +H 2.50441900 0.55959700 0.15876400 +""", +) + +entry( + index = 17, + label = "s8_C=CC=C1OC1O", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75028,0.0211603,0.000102446,-2.45956e-07,1.71185e-10,-10545.2,11.9853], Tmin=(10,'K'), Tmax=(460.8,'K')), + NASAPolynomial(coeffs=[2.06005,0.0490223,-3.11864e-05,9.49568e-09,-1.10793e-12,-10529.5,17.3106], Tmin=(460.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-87.6979,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 5, 'C-O': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.65850600 -1.63133300 0.29126700 +O -2.89980900 0.54306100 -0.55110100 +C -2.57161600 -0.73825800 -0.23027200 +C -2.61491700 -1.27924200 1.09366500 +C -2.21965600 -1.45093900 2.35378200 +C -2.96371100 -2.23002000 3.32778100 +C -2.58759900 -2.41806600 4.59783500 +H -1.99932500 -1.19854900 -1.02669400 +H -3.88640500 -2.68179500 2.97283100 +H -1.28872000 -0.98101100 2.65316600 +H -1.67332700 -1.98482000 4.99114100 +H -3.18229700 -3.01183000 5.28084800 +H -3.26986400 0.97863200 0.22629000 +""", +) + diff --git a/input/thermo/libraries/pdep_xmr2001_pdep28.py b/input/thermo/libraries/pdep_xmr2001_pdep28.py new file mode 100644 index 0000000000..5271e3394d --- /dev/null +++ b/input/thermo/libraries/pdep_xmr2001_pdep28.py @@ -0,0 +1,524 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "pdep_28" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project pdep_28 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (NOT using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: None +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local']} + +Considered the following species and TSs: +Species DMF[1] (run time: 0:17:25) +Species C[C]=CC=C[C][O][1230] (Failed!) (run time: None) +Species C=C[[O]][CH]C=CC[1265] (Failed!) (run time: None) +Species C[CH]C=CC[C]=O[1373] (Failed!) (run time: None) +Species [CH2]C=CC[C][C]=O[1508] (Failed!) (run time: None) +Species [CH2]C[[C]=O]C=CC[1476] (Failed!) (run time: None) +Species [CH2]C[C][CH]C=C=O[1449] (Failed!) (run time: None) +Species [CH2]C=CC[[O]]=CC[1560] (Failed!) (run time: None) +Species C=CC1=CCCO1[1792] (run time: 0:46:18) +Species [CH2]CC=C[[O]]C=C[1705] (Failed!) (run time: None) +Species CC[C]=CC=C[O][1884] (Failed!) (run time: None) +Species CC1[CH]CC=C1[O][1513] (run time: 0:45:08) +Species CC1CC=CC1=O[1669] (run time: 0:24:01) +Species [CH2]C=CC=C[C][O][1259] (Failed!) (run time: None) +Species C=C1C=CCCO1[2159] (run time: 0:18:43) +Species [CH2]CC=CC[=C][O][1363] (Failed!) (run time: None) +Species C=C[O]C=C=CC[1344] (run time: 1:20:52) +Species CC1=COC[C]=C1[1313] (run time: 1:21:37) +Species C=[C]C=CCC[O][2197] (Failed!) (run time: None) +Species [CH2]C[C]=CC[C]=O[2118] (Failed!) (run time: None) +Species C[C]1CC1=C[C][O][1320] (Failed!) (run time: None) +Species C=C[C][C]=C[C][O][2089] (Failed!) (run time: None) +Species C=[C]C[[O]]C=CC[1424] (Failed!) (run time: None) +Species C=C[C]C[[O]]=[C]C[2614] (Failed!) (run time: None) +Species C=C=CC1CCO1[2195] (run time: 1:49:14) +Species CC=CC=[C]C[O][1398] (Failed!) (run time: None) +Species [CH2]C1[CH]C1C[C]=O[1321] (Failed!) (run time: None) +Species C=CC[[O]]C=[C]C[2172] (Failed!) (run time: None) +Species C[C]=CC=CC[O][2142] (Failed!) (run time: None) +Species [CH]C=CC=C[C]O[1750] (Failed!) (run time: None) +Species CCtC[C][C]C[O][2598] (Failed!) (run time: None) +Species [CH2]C[C][[O]]CtCC[4388] (Failed!) (run time: None) +Species [CH2]C[=[C]C]C[C]=O[4100] (Failed!) (run time: None) +Species C=[C]O[CH]C=CC[1425] (Failed!) (run time: None) +Species CC=C[C]=C[C][O][1263] (Failed!) (run time: None) + +Overall time since project initiation: 11:11:03 +""" +entry( + index = 0, + label = "DMF[1]", + molecule = +""" +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {15,S} +7 O u0 p2 c0 {3,S} {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80382,0.0224121,6.46677e-05,-1.0333e-07,4.45398e-11,-17249.2,9.93999], Tmin=(10,'K'), Tmax=(785.336,'K')), + NASAPolynomial(coeffs=[1.53417,0.0530933,-3.04551e-05,8.42231e-09,-9.04045e-13,-17482.3,16.5872], Tmin=(785.336,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-143.41,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=C': 2, 'C-C': 3} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 1.14113000 0.08997200 0.70752300 +C 1.09731300 1.46408000 -1.30022000 +C 0.97811100 -1.40326000 2.62189300 +C 0.51615700 0.36809200 -0.48107600 +C 0.46179800 -0.93933500 1.30731200 +C -0.54403200 -0.46712600 -0.64056500 +C -0.57925300 -1.31427900 0.51822500 +H 2.13428400 1.24866800 -1.57725600 +H 0.51787200 1.59076800 -2.21583200 +H 1.09253400 2.41434600 -0.75668400 +H 0.96732100 -0.59684100 3.36218400 +H 2.00911400 -1.76249400 2.54163100 +H 0.35947200 -2.21995500 2.99664800 +H -1.22107000 -0.48105100 -1.48037400 +H -1.28832500 -2.09865400 0.73229300 +""", +) + +entry( + index = 1, + label = "C=CC1=CCCO1[1792]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 O u0 p2 c0 {2,S} {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94589,0.00353554,0.000180523,-3.51515e-07,2.23718e-10,-5581.95,12.2471], Tmin=(10,'K'), Tmax=(403.186,'K')), + NASAPolynomial(coeffs=[-2.03338,0.0627802,-3.96077e-05,1.20065e-08,-1.39948e-12,-5099.18,35.6699], Tmin=(403.186,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-46.4199,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=C': 2, 'C-C': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.06601800 -0.38340400 0.97180700 +C -1.92740100 0.33285100 -0.36257400 +C -1.50662200 -0.50824000 0.86340800 +C 0.38526900 0.12342800 -0.22290400 +C -0.59595200 0.52342600 -1.04629600 +C 1.82239400 0.17262100 -0.42096400 +C 2.72115300 -0.25577600 0.46947200 +H -2.66490900 -0.19111600 -0.97736900 +H -2.37316300 1.29359400 -0.07387200 +H -1.94011600 -0.17267300 1.80546000 +H -1.73888300 -1.56839800 0.72067300 +H -0.45073800 0.97114500 -2.01765300 +H 2.14231700 0.59711500 -1.36750700 +H 3.78396000 -0.19044900 0.27051800 +H 2.41096900 -0.67935900 1.41666000 +""", +) + +entry( + index = 2, + label = "CC1[CH]CC=C1[O][1513]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {2,S} {3,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {7,D} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79009,0.0193497,9.98544e-05,-1.78638e-07,9.18228e-11,13038.1,12.7702], Tmin=(10,'K'), Tmax=(635.866,'K')), + NASAPolynomial(coeffs=[0.859027,0.0570763,-3.46434e-05,1.00801e-08,-1.13023e-12,13021,22.5176], Tmin=(635.866,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (108.375,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 1, 'C=C': 1, 'C-C': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.44390300 1.51121700 -1.84021000 +C -0.66057700 0.34078700 0.31553600 +C 1.74008400 -0.32317400 0.37244500 +C -1.93933900 -0.43366000 -0.05357600 +C 0.39573300 -0.43592300 1.03505100 +C 0.07868300 0.87316400 -0.93132200 +C 1.46302700 0.48352500 -0.84787600 +H -0.97162400 1.22273600 0.90162100 +H 2.18854800 -1.30199600 0.12642900 +H 2.49957900 0.16227100 1.01432100 +H -2.48867200 -0.73116800 0.84297600 +H -1.69814300 -1.33576000 -0.62192500 +H -2.58580300 0.19758300 -0.66705200 +H 0.22967000 -0.98025400 1.95548400 +H 2.19254800 0.75102800 -1.60221900 +""", +) + +entry( + index = 3, + label = "CC1CC=CC1=O[1669]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,D} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94455,0.00358874,0.000177346,-3.42023e-07,2.15501e-10,-17067.9,12.1329], Tmin=(10,'K'), Tmax=(408.258,'K')), + NASAPolynomial(coeffs=[-2.05607,0.06244,-3.90982e-05,1.17732e-08,-1.36514e-12,-16578.4,35.7007], Tmin=(408.258,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-141.922,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C=O': 1, 'C=C': 1, 'C-C': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.22605800 2.34426400 -0.60752600 +C -0.51323600 0.01099000 -0.48265900 +C 0.25964900 -1.20412700 0.07594100 +C -1.84813100 0.32659700 0.19458300 +C 0.48257500 1.18459200 -0.37289700 +C 1.65414900 -0.68393700 0.32121500 +C 1.77836300 0.62514000 0.07468500 +H -0.68860100 -0.12959400 -1.55579800 +H 0.26795700 -2.05833100 -0.60932800 +H -0.17889000 -1.56947900 1.01254700 +H -1.72252100 0.43142800 1.27651800 +H -2.24489300 1.26833000 -0.18966600 +H -2.58281500 -0.46206100 0.01303900 +H 2.45211600 -1.32770000 0.67521000 +H 2.66659100 1.23142500 0.19376100 +""", +) + +entry( + index = 4, + label = "C=C1C=CCCO1[2159]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 O u0 p2 c0 {2,S} {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94415,0.00336281,0.000162332,-2.84801e-07,1.6085e-10,-7035.1,11.1092], Tmin=(10,'K'), Tmax=(457.78,'K')), + NASAPolynomial(coeffs=[-3.25125,0.0660989,-4.27892e-05,1.32681e-08,-1.57552e-12,-6374.89,40.2162], Tmin=(457.78,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-58.5152,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=C': 2, 'C-C': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.37655100 -1.27592700 -0.09872400 +C -1.66246700 -0.02259700 0.43320300 +C -1.00099900 -1.07825300 -0.44672700 +C 1.16175700 -0.14899200 -0.09956700 +C -0.79984600 1.20900100 0.46263500 +C 0.50573700 1.12789500 0.17999500 +C 2.48253200 -0.27847900 -0.28578900 +H -1.81022300 -0.41012300 1.44952800 +H -2.65825900 0.20712800 0.03829400 +H -1.46689200 -2.05711000 -0.33366500 +H -1.06669300 -0.77895500 -1.50040800 +H -1.25201500 2.16211000 0.71602700 +H 1.13785200 2.00852000 0.17834500 +H 3.13063500 0.58414800 -0.21777500 +H 2.92232900 -1.24836600 -0.47537300 +""", +) + +entry( + index = 5, + label = "C=C[O]C=C=CC[1344]", + molecule = +""" +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {4,D} +7 O u0 p2 c0 {2,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68816,0.0294673,0.000118213,-3.99762e-07,4.14814e-10,2262.17,12.2165], Tmin=(10,'K'), Tmax=(246.099,'K')), + NASAPolynomial(coeffs=[2.16254,0.0542641,-3.29253e-05,9.65983e-09,-1.09508e-12,2337.26,17.4378], Tmin=(246.099,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (18.82,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 1, 'C=C': 3, 'C-C': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.79961800 2.23722400 2.85988900 +C -2.14830100 4.29156900 -0.81389600 +C -5.01169500 2.30728000 2.23707000 +C -2.81707100 2.95844500 -0.58061500 +C -5.01394200 2.58599200 0.79349700 +C -6.14070800 2.12726100 2.93470400 +C -3.92141200 2.77459200 0.09119700 +H -1.11871400 4.27784300 -0.44240800 +H -2.68706700 5.09967500 -0.31834100 +H -2.10042500 4.51117100 -1.88534600 +H -2.33769300 2.08900800 -1.03216300 +H -5.98599100 2.62963300 0.31022000 +H -7.10108000 2.18509500 2.44299500 +H -6.10961500 1.92248100 3.99613100 +H -3.10742500 2.37511200 2.20098500 +""", +) + +entry( + index = 6, + label = "CC1=COC[C]=C1[1313]", + molecule = +""" +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 O u0 p2 c0 {4,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7997,0.0239315,5.69427e-05,-9.08109e-08,3.80267e-11,-15999.6,10.6694], Tmin=(10,'K'), Tmax=(819.451,'K')), + NASAPolynomial(coeffs=[1.99678,0.0519276,-2.94412e-05,8.05295e-09,-8.55991e-13,-16348.6,15.076], Tmin=(819.451,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-133.012,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=C': 2, 'C-C': 3} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.75573100 -0.79730700 -1.10790900 +C 2.49699700 0.30433900 0.27169400 +C -2.59348700 -0.50390400 0.45433700 +C 1.07842800 -0.06267900 -0.03994400 +C -1.14712500 -0.37982500 0.13251200 +C -0.06722100 0.07648600 0.82211100 +C 0.59549500 -0.59646300 -1.19141300 +H -2.92598500 -1.54498400 0.39398200 +H -3.20649900 0.07829300 -0.24086600 +H -2.78320100 -0.14125100 1.46545200 +H 2.59118300 1.36984500 0.50388900 +H 2.87122800 -0.25072500 1.13768600 +H 3.15569500 0.08808800 -0.57229200 +H -0.07605000 0.46837000 1.82803700 +H 1.05579400 -0.88120600 -2.12287300 +""", +) + +entry( + index = 7, + label = "C=C=CC1CCO1[2195]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {7,D} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {3,S} +7 C u0 p0 c0 {4,D} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87948,0.0252485,4.75773e-05,-7.27787e-08,2.79527e-11,12444.5,11.8376], Tmin=(10,'K'), Tmax=(927.142,'K')), + NASAPolynomial(coeffs=[3.88991,0.0480599,-2.63075e-05,6.93851e-09,-7.1254e-13,11460.2,6.49032], Tmin=(927.142,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (103.535,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=C': 2, 'C-C': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.08176500 -0.96513900 -0.32104400 +C -0.65331700 -0.75416600 -0.51942100 +C -0.82776100 0.77263400 -0.31464000 +C -2.33330400 0.46035900 -0.26988800 +C 0.17792000 -1.50457600 0.47724400 +C 2.14735000 -3.08185100 -0.18240400 +C 1.16494900 -2.29556600 0.15407300 +H -0.41307200 1.13989300 0.62476900 +H -0.48109000 1.40113800 -1.13475300 +H -0.35835700 -1.03070800 -1.53662100 +H -2.90379800 0.80124000 -1.14068000 +H -2.86484000 0.74474900 0.64259000 +H -0.08038100 -1.36136600 1.52509100 +H 1.98581400 -4.14055300 -0.36197000 +H 3.16099900 -2.70810100 -0.29168200 +""", +) +