diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py index 59155e69ba..83a9718ce7 100755 --- a/input/thermo/libraries/2BF_thermo.py +++ b/input/thermo/libraries/2BF_thermo.py @@ -5,7 +5,7 @@ shortDesc = "" longDesc = """ ARC v1.1.0 -ARC projects 2BF_thermo_1, 2BF_thermo_2, 2BF_thermo_3 +ARC projects 2BF_thermo_1, 2BF_thermo_2, 2BF_thermo_3, 2BF_thermo_4 Levels of theory used: @@ -1432,7 +1432,7 @@ ) entry( - index = 0, + index = 19, label = "PBROO1", molecule = """ @@ -1514,7 +1514,7 @@ ) entry( - index = 1, + index = 20, label = "PBROO2", molecule = """ @@ -1596,82 +1596,89 @@ ) entry( - index = 2, + index = 21, label = "PBROO3", molecule = """ -multiplicity 2 -1 O u0 p2 c0 {5,S} {9,S} -2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 C u1 p0 c0 {2,S} {4,S} {17,S} -7 C u0 p0 c0 {5,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {8,D} {20,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} +multiplicity 3 +1 O u0 p2 c0 {9,S} {11,S} +2 O u0 p2 c0 {3,S} {7,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {10,S} {11,S} {18,S} +8 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +9 C u0 p0 c0 {1,S} {6,S} {10,D} +10 C u0 p0 c0 {7,S} {9,D} {22,S} +11 C u1 p0 c0 {1,S} {7,S} {23,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.96064,0.0453376,2.23208e-05,-4.41171e-08,1.51244e-11,2865.56,13.9798], Tmin=(10,'K'), Tmax=(1168.6,'K')), - NASAPolynomial(coeffs=[12.6167,0.0479464,-2.24073e-05,5.00566e-09,-4.34565e-13,-1358.76,-38.5474], Tmin=(1168.6,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[2.47404,0.169731,-0.000783286,2.02863e-06,-1.80817e-09,-22788.6,21.8703], Tmin=(10,'K'), Tmax=(381.016,'K')), + NASAPolynomial(coeffs=[-0.435429,0.0927259,-5.67218e-05,1.65168e-08,-1.8478e-12,-21786.2,43.344], Tmin=(381.016,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (23.9644,'kJ/mol'), + E0 = (-189.547,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (478.082,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), ), shortDesc = """""", longDesc = """ -Bond corrections: {'C-H': 11, 'C-O': 2, 'C=C': 2, 'C-C': 5} +Bond corrections: {'C-H': 12, 'C-C': 6, 'C-O': 3, 'O-O': 1, 'C=C': 1} 1D rotors: -pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.12 kJ/mol -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], 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: [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. -* 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. +* Invalidated! pivots: [1, 2], dihedral: [12, 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. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods. External symmetry: 1, optical isomers: 2 Geometry: -C -3.07518600 0.58610100 0.83711800 -C -3.19258700 -0.63625700 -0.00725500 -C -2.80681200 -1.97687100 0.52006600 -C -2.68390600 -3.07431800 -0.56144900 -C -3.96965700 -3.41041300 -1.23587900 -C -4.42173200 -3.29984300 -2.51579500 -C -5.76475200 -3.80514800 -2.52654900 -C -6.03278300 -4.18501000 -1.25268400 -O -4.95219500 -3.95384700 -0.45115600 -H -2.10997000 0.62873600 1.35699200 -H -3.84733000 0.61993300 1.62468600 -H -3.18366300 1.50050300 0.24839000 -H -3.78089700 -0.59119000 -0.91814200 -H -1.85170500 -1.90394600 1.05845900 -H -3.53576200 -2.32130300 1.27367300 -H -1.97210300 -2.75647900 -1.32800600 -H -2.27429000 -3.97999100 -0.09970800 -H -3.86475000 -2.90842800 -3.35248300 -H -6.43307500 -3.87334300 -3.37019500 -H -6.89236900 -4.61603300 -0.76829200 +C -3.11387000 0.53315300 -1.22646600 +C -2.29215300 -0.60701900 -0.61825100 +C -2.97957700 -1.26239400 0.58403500 +C -2.16886700 -2.40697100 1.22671000 +C -1.96804500 -3.59184200 0.34365100 +C -0.87053000 -4.20034700 -0.18469000 +C -1.34383800 -5.31351800 -0.95666600 +O -4.68354400 -2.98715200 -2.75477800 +O -5.48448000 -2.38883300 -2.08087700 +C -2.69500800 -5.30082100 -0.84404500 +O -3.09552000 -4.26039300 -0.05548600 +H -3.29991200 1.32441300 -0.49329800 +H -2.59875000 0.98495100 -2.07857000 +H -4.08566100 0.17369200 -1.57789900 +H -1.31041600 -0.22678900 -0.30912100 +H -2.09647900 -1.36622300 -1.38297900 +H -3.17108800 -0.50354700 1.35175700 +H -3.95794600 -1.64977500 0.28080800 +H -2.67637100 -2.72825000 2.14410800 +H -1.18158400 -2.04189800 1.52627200 +H 0.15384400 -3.89447100 -0.04128400 +H -0.75369500 -6.02162700 -1.51646900 +H -3.48197300 -5.92172200 -1.23673200 """, ) entry( - index = 3, + index = 22, label = "PBROO4", molecule = """ @@ -1753,7 +1760,7 @@ ) entry( - index = 4, + index = 23, label = "PBROO5", molecule = """ @@ -1833,7 +1840,7 @@ ) entry( - index = 5, + index = 24, label = "PBROO6", molecule = """ @@ -1913,7 +1920,7 @@ ) entry( - index = 6, + index = 25, label = "PBROO7", molecule = """ @@ -1993,7 +2000,7 @@ ) entry( - index = 7, + index = 26, label = "PBROO8", molecule = """ @@ -2073,7 +2080,7 @@ ) entry( - index = 8, + index = 27, label = "PBROO9", molecule = """ @@ -2146,7 +2153,7 @@ ) entry( - index = 9, + index = 28, label = "PBROO10", molecule = """ @@ -2212,7 +2219,7 @@ ) entry( - index = 10, + index = 29, label = "PBROO11", molecule = """ @@ -2271,7 +2278,7 @@ ) entry( - index = 11, + index = 30, label = "PBROO12", molecule = """ @@ -2323,7 +2330,7 @@ ) entry( - index = 12, + index = 31, label = "PBROO13", molecule = """ @@ -2368,7 +2375,7 @@ ) entry( - index = 0, + index = 32, label = "TB1", molecule = """ @@ -2443,7 +2450,7 @@ ) entry( - index = 1, + index = 33, label = "TB2", molecule = """ @@ -2523,7 +2530,7 @@ ) entry( - index = 2, + index = 34, label = "TB3", molecule = """ @@ -2603,7 +2610,7 @@ ) entry( - index = 3, + index = 35, label = "TB4", molecule = """ @@ -2678,7 +2685,7 @@ ) entry( - index = 4, + index = 36, label = "TB5", molecule = """ @@ -2739,7 +2746,7 @@ ) entry( - index = 5, + index = 37, label = "TB6", molecule = """ @@ -2802,7 +2809,7 @@ ) entry( - index = 6, + index = 38, label = "TB7", molecule = """ @@ -2853,7 +2860,7 @@ ) entry( - index = 7, + index = 39, label = "TB8", molecule = """ @@ -2917,7 +2924,7 @@ ) entry( - index = 8, + index = 40, label = "TB9", molecule = """ @@ -2975,7 +2982,7 @@ ) entry( - index = 10, + index = 41, label = "TB10", molecule = """ @@ -3040,7 +3047,7 @@ ) entry( - index = 11, + index = 42, label = "TB11", molecule = """ diff --git a/input/thermo/libraries/2FFOH_thermo.py b/input/thermo/libraries/2FFOH_thermo.py index 65b4abfb40..dc4e0008e9 100755 --- a/input/thermo/libraries/2FFOH_thermo.py +++ b/input/thermo/libraries/2FFOH_thermo.py @@ -976,7 +976,7 @@ ) entry( - index = 0, + index = 16, label = "PROO1", molecule = """ @@ -1038,7 +1038,7 @@ ) entry( - index = 1, + index = 17, label = "PROO2", molecule = """ @@ -1100,7 +1100,7 @@ ) entry( - index = 2, + index = 18, label = "PROO3", molecule = """ @@ -1162,7 +1162,7 @@ ) entry( - index = 3, + index = 19, label = "PROO4", molecule = """ @@ -1224,7 +1224,7 @@ ) entry( - index = 4, + index = 20, label = "PROO5", molecule = """ @@ -1286,7 +1286,7 @@ ) entry( - index = 5, + index = 21, label = "PROO6", molecule = """ @@ -1352,7 +1352,7 @@ ) entry( - index = 6, + index = 22, label = "PROO7", molecule = """ @@ -1418,7 +1418,7 @@ ) entry( - index = 7, + index = 23, label = "PROO8", molecule = """ @@ -1484,7 +1484,7 @@ ) entry( - index = 8, + index = 24, label = "PROO9", molecule = """ @@ -1550,7 +1550,7 @@ ) entry( - index = 9, + index = 25, label = "PROO10", molecule = """ @@ -1609,7 +1609,7 @@ ) entry( - index = 10, + index = 26, label = "PROO11", molecule = """ @@ -1678,7 +1678,7 @@ ) entry( - index = 11, + index = 27, label = "PROO12", molecule = """ @@ -1747,7 +1747,7 @@ ) entry( - index = 12, + index = 28, label = "PROO13", molecule = """ @@ -1816,7 +1816,7 @@ ) entry( - index = 13, + index = 29, label = "PROO14", molecule = """