diff --git a/input/thermo/libraries/2FFOH_thermo.py b/input/thermo/libraries/2FFOH_thermo.py index 1eb753214f..3b37d2310d 100755 --- a/input/thermo/libraries/2FFOH_thermo.py +++ b/input/thermo/libraries/2FFOH_thermo.py @@ -22369,4 +22369,921 @@ H -1.30910900 0.33101800 -1.25367100 H -2.17671900 0.94677300 0.16404800 """, -) \ No newline at end of file +) + +entry( + index = 354, + label = "P398", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,D} {5,S} {7,S} +2 C u0 p0 c0 {4,D} {6,S} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,D} +5 C u1 p0 c0 {1,S} {3,D} +6 O u0 p2 c0 {2,S} {11,S} +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 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60597,0.0350469,-8.44429e-06,-1.9526e-08,1.28741e-11,35043.2,15.7686], Tmin=(10,'K'), Tmax=(756.386,'K')), + NASAPolynomial(coeffs=[6.05066,0.0311806,-1.87478e-05,5.39461e-09,-5.9781e-13,34414.2,2.94339], Tmin=(756.386,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (291.326,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 1, 'C=C': 3, 'H-O': 1, 'C-C': 1} +1D rotors: +pivots: [1, 3], dihedral: [11, 1, 3, 5], rotor symmetry: 1, max scan energy: 24.56 kJ/mol +pivots: [2, 6], dihedral: [5, 2, 6, 4], rotor symmetry: 1, max scan energy: 0.03 kJ/mol (set as a FreeRotor) +pivots: [2, 5], dihedral: [6, 2, 5, 3], rotor symmetry: 2, max scan energy: 0.32 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.72638000 -0.71255300 1.36773800 +C -0.06332300 0.17906800 -0.93687200 +C 1.70124600 -1.13866100 0.55514800 +C -2.49275900 0.92607800 -0.18676400 +C 0.87969700 -0.39890600 -0.13413600 +C -1.30531900 0.54815700 -0.54741900 +H 0.19992100 0.38454400 -1.97715500 +H 1.65295900 -2.22578800 0.55605500 +H -3.35572700 0.26575900 -0.26502300 +H -2.68223300 1.91989400 0.21819300 +H 2.73914500 0.25237700 1.35024600 +""", +) + +entry( + index = 355, + label = "P399", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 C u1 p0 c0 {2,D} {6,S} +6 O u0 p2 c0 {5,S} {11,S} +7 H u0 p0 c0 {1,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 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94032,0.00834217,0.00045767,-3.38583e-06,8.51523e-09,35432.5,12.1647], Tmin=(10,'K'), Tmax=(122.757,'K')), + NASAPolynomial(coeffs=[3.46674,0.035669,-2.15964e-05,6.35234e-09,-7.2381e-13,35435.2,13.091], Tmin=(122.757,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (298.496,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C#C': 1, 'C-O': 1, 'C-C': 2, 'C=C': 1, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [1, 6], dihedral: [11, 1, 6, 3], invalidation reason: Another conformer for C5H5O[685] exists which is 2.40 kJ/mol lower.Another conformer for C5H5O[685] exists which is 2.40 kJ/mol lower. +* Invalidated! pivots: [2, 4], dihedral: [7, 2, 4, 5], invalidation reason: +pivots: [3, 5], dihedral: [6, 3, 5, 4], rotor symmetry: 1, max scan energy: 0.05 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.79119900 -0.14391100 -0.91619000 +C -2.20566400 0.92237400 -0.58590100 +C 1.12168800 -1.19665700 0.47719500 +C -1.01819400 0.16600900 -0.21261100 +C -0.02662100 -0.44922500 0.09623400 +C 2.32232700 -1.07229900 -0.08921100 +H -1.97310900 1.98357900 -0.71735400 +H -2.63223100 0.55605800 -1.52519700 +H -2.97983200 0.84342600 0.18321500 +H 1.01426000 -1.94189100 1.25899800 +H 3.36565000 -0.55248000 -1.57570300 +""", +) + +entry( + index = 356, + label = "P400", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {5,D} +4 O u0 p2 c0 {1,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u1 p0 c0 {5,D} {11,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 {4,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66929,0.02664,0.000204151,-8.17724e-07,8.63441e-10,35983.5,12.2008], Tmin=(10,'K'), Tmax=(357.435,'K')), + NASAPolynomial(coeffs=[8.42788,0.0261543,-1.52514e-05,4.51088e-09,-5.30094e-13,35306.2,-10.5762], Tmin=(357.435,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (299.225,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 1, 'C=C': 3, 'H-O': 1, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 1, max scan energy: 11.34 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.26 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.10005000 1.22291000 -0.64932800 +C -1.68600400 -0.01446000 -0.08064400 +C -0.43551800 0.14773000 0.75933900 +C 0.65188700 -0.56916100 0.63460000 +C 1.79049900 -1.23074600 0.58024500 +C 2.84084500 -1.86945200 0.50790400 +H -1.53034500 -0.78723000 -0.84235100 +H -2.51541500 -0.33087100 0.55833500 +H -0.48874000 0.94378400 1.50632900 +H -1.38951000 1.53068100 -1.22190200 +H 3.75688300 -2.40501200 0.46243100 +""", +) + +entry( + index = 357, + label = "P401", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u1 p0 c0 {1,S} {9,S} {10,S} +3 C u0 p0 c0 {5,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 O u0 p2 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76488,0.0193008,9.48833e-05,-2.50373e-07,1.85386e-10,25180.9,13.6506], Tmin=(10,'K'), Tmax=(458.51,'K')), + NASAPolynomial(coeffs=[3.57089,0.0385311,-2.54028e-05,7.94312e-09,-9.44865e-13,25014.4,12.4249], Tmin=(458.51,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (209.346,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 1, 'C=C': 3, 'H-O': 1, 'C-C': 1} +1D rotors: +pivots: [1, 4], dihedral: [11, 1, 4, 6], rotor symmetry: 1, max scan energy: 29.40 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [5, 2, 3, 9], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 5], dihedral: [3, 2, 5, 6], rotor symmetry: 1, max scan energy: 0.09 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [4, 6], dihedral: [1, 4, 6, 5], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 2.07390500 -1.21994800 -2.04930700 +C -1.17682000 0.49648500 1.16784500 +C -1.07017300 1.83220200 1.38387700 +C 1.05929100 -1.70446600 -1.28086400 +C -0.38347400 -0.25348400 0.30621100 +C 0.30175100 -0.95141800 -0.44958700 +H -1.94294200 -0.06076400 1.70387100 +H 0.92240100 -2.76957100 -1.40814000 +H -1.73397400 2.33394600 2.07576200 +H -0.32509100 2.43211900 0.87596400 +H 2.14905500 -0.27005700 -1.89507500 +""", +) + +entry( + index = 358, + label = "P402", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {2,S} {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 C u1 p0 c0 {1,D} {5,S} +7 H u0 p0 c0 {2,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 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96407,0.00451949,0.000397817,-2.20526e-06,4.35089e-09,16676.4,10.3767], Tmin=(10,'K'), Tmax=(127.056,'K')), + NASAPolynomial(coeffs=[2.82903,0.0402453,-2.38647e-05,6.83242e-09,-7.60261e-13,16705.2,13.5111], Tmin=(127.056,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (139.708,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-C': 3, 'C=O': 1, 'C=C': 1} +1D rotors: +pivots: [2, 3], dihedral: [7, 2, 3, 4], rotor symmetry: 3, max scan energy: 5.39 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 1], rotor symmetry: 1, max scan energy: 53.82 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.87234400 4.49446000 1.28356000 +C -1.95400500 -0.73704900 -0.27494300 +C -0.84768200 0.26176900 -0.26502400 +C -0.87081200 1.45027100 0.42667900 +C 0.16878900 2.38113000 0.43158200 +C 0.07326300 3.61294100 1.18480800 +H -2.31441500 -0.91242400 -1.29594100 +H -1.60758900 -1.70915700 0.09666500 +H -2.79918600 -0.41669400 0.33731500 +H 0.03813000 0.02443600 -0.85040600 +H -1.75225300 1.69643800 1.01489700 +H 1.08159900 2.19707000 -0.13702500 +""", +) + +entry( + index = 359, + label = "P403", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,D} {9,D} +5 C u0 p0 c0 {3,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84679,0.0153241,0.000169783,-7.28885e-07,9.63845e-10,21475.6,11.8991], Tmin=(10,'K'), Tmax=(248.164,'K')), + NASAPolynomial(coeffs=[3.58155,0.0332733,-2.13598e-05,6.63332e-09,-7.91559e-13,21446.6,11.9607], Tmin=(248.164,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (178.582,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (228.648,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C#C': 1, 'C-C': 2, 'C=O': 1, 'C=C': 1} +1D rotors: +pivots: [2, 3], dihedral: [4, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.01173200 -0.74792600 -0.88152900 +C 0.00600700 0.68741400 0.31061300 +C 0.97682600 -0.46913800 0.49733600 +C -1.32649800 0.25714700 -0.11625600 +C 2.05232800 -0.62204400 -0.23551200 +C -2.42346800 -0.09750600 -0.45282200 +H -0.08377900 1.24142200 1.25207800 +H 0.40747600 1.39652400 -0.41949300 +H 0.77035200 -1.23208900 1.23711500 +H -3.39097700 -0.41380600 -0.75673500 +""", +) + +entry( + index = 360, + label = "P404", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {7,S} {13,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61583,0.0324653,2.12643e-05,-6.19054e-08,3.3689e-11,-9327.63,12.3679], Tmin=(10,'K'), Tmax=(653.676,'K')), + NASAPolynomial(coeffs=[3.10582,0.0444536,-2.65935e-05,7.65601e-09,-8.51834e-13,-9450.4,13.1625], Tmin=(653.676,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-77.6009,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 2, 'C=C': 2, 'C-C': 2, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [1, 7], dihedral: [13, 1, 7, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [8, 3, 4, 2], rotor symmetry: 3, max scan energy: 4.93 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [2, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 1], invalidation reason: Another conformer for C5H6O2[1406] exists which is 4.15 kJ/mol lower.Another conformer for C5H6O2[1406] exists which is 4.15 kJ/mol lower. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 3.58120400 -0.20104200 0.57433200 +O -0.10221900 -0.71417200 -0.29574900 +C -1.99350500 0.67202700 -0.01384100 +C -0.52483300 0.46665100 0.15199600 +C 0.32752200 1.40961300 0.71739300 +C 1.70625800 1.26734000 0.89539000 +C 2.42354300 0.09338400 0.50215200 +H -2.30746200 1.64545000 0.36127800 +H -2.26611600 0.59151200 -1.07096700 +H -2.54374100 -0.11048900 0.51834600 +H -0.13237000 2.33383300 1.04528700 +H 2.27762900 2.07419100 1.35159400 +H 0.88144300 -0.77787600 -0.15205900 +""", +) + +entry( + index = 361, + label = "P405", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 C u1 p0 c0 {2,S} {14,D} +6 O u0 p2 c0 {3,S} {15,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 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 O u0 p2 c0 {5,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63881,0.0522188,-2.61292e-05,1.74541e-09,1.5521e-12,-44441.4,13.8], Tmin=(10,'K'), Tmax=(1263.43,'K')), + NASAPolynomial(coeffs=[14.6927,0.0296876,-1.41784e-05,3.24846e-09,-2.90539e-13,-48229.5,-46.0504], Tmin=(1263.43,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-369.483,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (349.208,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C=O': 2, 'C-O': 1, 'C-C': 4, 'H-O': 1} +1D rotors: +pivots: [1, 6], dihedral: [15, 1, 6, 7], rotor symmetry: 1, max scan energy: 27.92 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [7, 4, 5, 8], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 7], dihedral: [5, 4, 7, 2], rotor symmetry: 1, max scan energy: 17.02 kJ/mol +* Invalidated! pivots: [5, 8], dihedral: [4, 5, 8, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [1, 6, 7, 2], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.09818000 0.56102100 0.17859600 +O -1.20909400 -1.30845800 0.31285800 +O 0.57806200 -0.71040000 -2.71801000 +C 0.68470300 0.13357100 0.03459400 +C 1.51779500 -1.03662100 -0.50381800 +C -1.78074100 0.95240700 -0.08850500 +C -0.79798900 -0.18640000 0.10335400 +C 1.32583500 -1.26806600 -1.99359900 +H 1.00105300 0.36368200 1.05954000 +H 0.84753600 1.03829700 -0.55699000 +H 2.58732900 -0.89346000 -0.33054400 +H 1.23858200 -1.97011000 -0.00691200 +H -1.65865600 1.29567300 -1.12946600 +H -1.49119100 1.79240500 0.55792700 +H -3.07178500 -0.40480700 0.25809300 +""", +) + +entry( + index = 362, + label = "P406", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {6,S} {14,D} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {3,S} {15,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 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {5,D} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76874,0.0224475,0.000180253,-5.71244e-07,5.82017e-10,-48649.8,13.4251], Tmin=(10,'K'), Tmax=(249.894,'K')), + NASAPolynomial(coeffs=[1.49367,0.0588646,-3.83446e-05,1.19386e-08,-1.42033e-12,-48536.1,21.2461], Tmin=(249.894,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-404.465,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 3, 'C-C': 4, 'C=O': 1, 'H-O': 1} +1D rotors: +pivots: [2, 6], dihedral: [15, 2, 6, 7], rotor symmetry: 1, max scan energy: 15.35 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [2, 6, 7, 1], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.22421100 -0.83671300 2.47256300 +O 2.08631100 0.85219200 -0.06563400 +O 3.00171300 -0.81151500 4.58779000 +C 4.20752000 -1.21750700 1.24315900 +C 4.48203200 -1.46259100 2.73243000 +C 1.89860200 -0.56781200 0.09026000 +C 2.70789800 -1.12917500 1.20041800 +C 3.21050700 -1.00378600 3.43042100 +H 4.59902900 -2.00032300 0.58991600 +H 4.64628200 -0.26582500 0.91054900 +H 4.61348800 -2.52494400 2.95922800 +H 5.34159300 -0.93095000 3.13897100 +H 2.21796100 -1.01024400 -0.85468200 +H 0.83909400 -0.80549300 0.24163000 +H 1.73903300 1.27003100 0.72995700 +""", +) + +entry( + index = 363, + label = "P407", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,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} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92573,0.0456747,1.14742e-05,-3.20629e-08,1.11408e-11,-4727.87,13.7875], Tmin=(10,'K'), Tmax=(1208.62,'K')), + NASAPolynomial(coeffs=[13.6155,0.0418889,-1.89293e-05,4.0696e-09,-3.38103e-13,-9135.85,-43.3418], Tmin=(1208.62,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-39.1974,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 10, 'C-O': 2, 'C=C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason: Another conformer for C8H10O[2113] exists which is 2.43 kJ/mol lower.Another conformer for C8H10O[2113] exists which is 2.43 kJ/mol lower. +pivots: [2, 4], dihedral: [3, 2, 4, 1], rotor symmetry: 1, max scan energy: 8.60 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 9], rotor symmetry: 1, max scan energy: 9.80 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.62633300 -0.64250200 -0.51277500 +C -0.40837500 0.34791800 -0.68848800 +C 0.35875500 -0.88472200 -1.22637700 +C -1.59952100 -0.00588700 0.13273800 +C 1.51302400 -0.50203300 -2.10754000 +C -1.91787900 0.15168500 1.44702800 +C -3.22170300 -0.41928200 1.62855700 +C -3.60077300 -0.88448300 0.41250500 +C 2.78979100 -0.78441200 -1.86608800 +H 0.71130800 -1.48821300 -0.38452700 +H -0.34674200 -1.50446500 -1.79160200 +H -0.72205000 0.97123600 -1.53467400 +H 0.26196600 0.95828700 -0.07804000 +H 1.25810400 0.05862900 -3.00643300 +H -1.30061600 0.62041900 2.19720100 +H -3.79298800 -0.47176700 2.54172900 +H -4.48142700 -1.38414200 0.04639600 +H 3.09167600 -1.34043900 -0.98324600 +H 3.57937600 -0.47699300 -2.54257600 +""", +) + +entry( + index = 364, + label = "P408", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {5,D} +4 O u0 p2 c0 {1,S} {9,S} +5 C u1 p0 c0 {3,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82825,0.0146271,0.000159741,-5.84973e-07,6.29424e-10,18904,10.8724], Tmin=(10,'K'), Tmax=(322.977,'K')), + NASAPolynomial(coeffs=[4.50673,0.0295521,-1.79162e-05,5.36486e-09,-6.2615e-13,18738.5,6.48231], Tmin=(322.977,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (157.205,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (228.648,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 1, 'C=C': 2, 'H-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.84563700 0.23804300 0.94143100 +C -1.15467000 0.21109600 -0.30636700 +C -0.60469800 1.55796400 -0.67467800 +C 0.65647500 1.75201300 -1.17601900 +C 1.78591300 1.91380400 -1.61303500 +H -0.35420600 -0.53929400 -0.31503600 +H -1.90738500 -0.10281200 -1.03836700 +H -1.26882100 2.40904500 -0.55511200 +H -1.21971200 0.53622400 1.60991900 +H 2.76361700 2.05657400 -2.00302400 +""", +) + +entry( + index = 365, + label = "P409", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {2,D} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 C u0 p1 c0 {3,D} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50984,0.0476588,-0.000102498,1.73738e-07,-1.20063e-10,45457.6,11.464], Tmin=(10,'K'), Tmax=(438.681,'K')), + NASAPolynomial(coeffs=[4.42983,0.0312864,-1.92157e-05,5.68579e-09,-6.48995e-13,45453.7,8.65923], Tmin=(438.681,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (377.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (228.648,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 2, 'C=O': 1, 'C=C': 2} +1D rotors: +pivots: [2, 3], dihedral: [4, 2, 3, 5], rotor symmetry: 1, max scan energy: 10.72 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [3, 2, 4, 6], invalidation reason: Internal coordinate error; Internal coordinate error; + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.34509500 1.38642900 -1.85932000 +C -0.29587600 -0.47069900 -0.41863500 +C 0.98442400 0.27812900 -0.11447700 +C -1.52778300 0.22876500 0.14549900 +C 1.70566600 0.87074600 -1.03670200 +C -2.32504900 -0.18521900 1.08164200 +H -0.24169200 -1.47820500 -0.00239600 +H -0.42446600 -0.58337300 -1.49751400 +H 1.32916600 0.36544500 0.90855200 +H -1.80609300 1.21632700 -0.23701500 +""", +) + +entry( + index = 367, + label = "P410", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {4,S} {7,D} {11,S} +6 C u0 p0 c0 {2,S} {4,D} {12,S} +7 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64846,0.0497066,-3.06611e-05,8.45866e-09,-7.5246e-13,-7711.08,10.884], Tmin=(10,'K'), Tmax=(1508.25,'K')), + NASAPolynomial(coeffs=[17.5687,0.019775,-7.84102e-06,1.44293e-09,-9.86073e-14,-12704.7,-64.628], Tmin=(1508.25,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-64.1279,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 2, 'C-C': 2, 'C=C': 2, 'H-O': 2} +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [13, 1, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 6], dihedral: [14, 2, 6, 4], rotor symmetry: 2, max scan energy: 28.79 kJ/mol +pivots: [3, 7], dihedral: [8, 3, 7, 5], rotor symmetry: 3, max scan energy: 4.47 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 7], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.89562200 -0.16239900 0.90569900 +O 3.27318500 -0.12209300 -1.44400800 +C -2.32286800 0.49112700 1.35692500 +C 1.21043700 0.08748700 -0.26870800 +C -0.22042900 0.32042900 -0.21350800 +C 1.93203500 0.09741300 -1.40242900 +C -0.94463600 0.31435200 0.89058700 +H -2.70185600 -0.40499700 1.85979400 +H -2.41223800 1.32673300 2.05929500 +H -2.99050100 0.70074600 0.50657800 +H -0.71008700 0.51299700 -1.17422600 +H 1.49115100 0.28273300 -2.37103500 +H 1.26063100 -0.13981100 1.63145800 +H 3.56861800 -0.27605000 -0.53648600 +""", +) + +entry( + index = 368, + label = "P411", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p1 c0 {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95805,0.00339166,5.16258e-05,-1.51045e-07,1.38121e-10,34767.6,6.30924], Tmin=(10,'K'), Tmax=(351.391,'K')), + NASAPolynomial(coeffs=[3.63635,0.0121424,-7.45147e-06,2.24974e-09,-2.6348e-13,34758.8,7.07779], Tmin=(351.391,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (289.08,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-H': 1, 'C=C': 1, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 3], invalidation reason: Internal coordinate error; Internal coordinate error; + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.95880800 0.35689900 0.29804000 +C -0.32345500 0.04585600 -0.00010800 +C -1.08321700 -0.83763800 -0.59915200 +H -1.08706700 0.76070000 0.36607800 +H 1.53493200 -0.32581700 -0.06485700 +""", +) + +entry( + index = 369, + label = "P412", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 O u0 p2 c0 {2,S} {9,S} +5 C u0 p0 c0 {3,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88952,0.00740909,0.000129625,-3.07754e-07,2.21848e-10,22014.8,11.0726], Tmin=(10,'K'), Tmax=(462.239,'K')), + NASAPolynomial(coeffs=[3.36429,0.0328011,-2.04236e-05,6.22269e-09,-7.34237e-13,21840.6,10.7921], Tmin=(462.239,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (183.024,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C#C': 1, 'C-O': 1, 'C-C': 2, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [9, 1, 3, 2], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 1], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.29781300 1.33858500 -0.38442200 +C -0.25445200 -0.81112400 0.26165800 +C -1.29985700 -0.02262900 -0.48548900 +C 1.07129600 -0.19834000 0.16531700 +C 2.12488100 0.37487000 0.08387400 +H -0.51088900 -0.90294000 1.33236700 +H -0.22359900 -1.83217500 -0.13332800 +H -2.30058200 -0.42761500 -0.57609900 +H -0.38233400 1.63274100 -0.27573000 +H 3.07334000 0.84862400 0.01187000 +""", +) + +entry( + index = 370, + label = "P413", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 C u1 p0 c0 {4,S} {6,D} +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 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88451,0.00710252,0.000152966,-3.13539e-07,1.95641e-10,-2238.43,12.5317], Tmin=(10,'K'), Tmax=(523.339,'K')), + NASAPolynomial(coeffs=[1.82209,0.0471361,-3.13419e-05,9.86e-09,-1.17861e-12,-2354.92,17.9709], Tmin=(523.339,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-18.6498,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 1, 'C-C': 4, 'C=O': 1, 'H-O': 1, 'C=C': 1} +1D rotors: +pivots: [1, 3], dihedral: [12, 1, 3, 4], rotor symmetry: 1, max scan energy: 26.63 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.82144700 -0.20410200 0.71978200 +O 0.21303500 -2.17969200 0.51400900 +C -0.76267700 -0.07572700 -0.19301700 +C -0.07626600 1.32680700 -0.16333400 +C 0.38636600 -1.05932500 0.09338600 +C 1.66567200 -0.34407100 -0.17268000 +C 1.35215000 0.94077500 -0.28868800 +H -1.10588200 -0.26802500 -1.22204600 +H -0.42063900 1.99467600 -0.95566200 +H -0.27956400 1.80524500 0.79897900 +H 2.63451900 -0.82290800 -0.17924300 +H -1.78526100 -1.11368600 1.04851500 +""", +) + + +