From d237d99843e9e94c34253612ce3b94b97ee56330 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sat, 27 Nov 2021 14:17:36 -0500 Subject: [PATCH 1/8] Add thermo values for ketoenol and 1,3 sigmatropic rearrangement Many reactants in this dataset are not unique. For these cases, only the first instance is included. --- ...iekermann_refining_elementary_reactions.py | 1252 +++++++++++++++++ 1 file changed, 1252 insertions(+) create mode 100644 input/thermo/libraries/Spiekermann_refining_elementary_reactions.py diff --git a/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py new file mode 100644 index 0000000000..64aa5aa44f --- /dev/null +++ b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py @@ -0,0 +1,1252 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Spiekermann_refining_elementary_reactions" +shortDesc = "Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann." +longDesc = """ +This library is made by Kevin Spiekermann and contains the thermochemistry for a subset of the species from +Spiekermann, K. A.; Pattanaik, L.; Green, W. H. +Refining elementary reactions with a highly accurate quantum method. +Sci. data. (In preparation) + +This published work reports nearly 12,000 reactions, with about 1,500 reactions matching RMG templates. +The species included in this file represent a subset of the species participating in these RMG reactions. +All species were calculated with multiplicity 1 and charge 0 using CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP i.e. +Optimization and frequency calculations were done at wB97X-D3/def2-TZVP with QChem. +High level single point calculations were done with CCSD(T)-F12a/cc-pVDZ-F12 with MOLPRO. + +Many of the geometry optimizations and frequency calculations were originally done by Grambow et al. in +Grambow, C. A., Pattanaik, L. & Green, W. H. +Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. +Sci. data 7, 1–8 (2020). +https://www.nature.com/articles/s41597-020-0460-4 + +Note that neither the published work from Spiekermann et al. nor from Grambow et al. included a systematic conformer search. +Here, a thorough conformer search was done for all species included in this file, so many values are an improvement from those in the originally published work. +If the species has rotatable bonds, a conformer search was done with the Automated Conformer Search (ACS) software developed by Oscar Wu and Xiaorui Dong and modified by Kevin Spiekermann (qchem branch). +The lowest energy conformer was then used when calculating thermochemistry values. +Although transition states are not included in this file, a conformer search was done on the TS as well since this is relevant for the kinetics of the training reactions added to the corresponding reaction families. +Species were chosen so that ring conformers did not need to be explored i.e. any rings present in a species are planar (either aromatic or 3-membered). +The relevant settings in ACS were: +n_point_each_torsion: 30 +n_rotors_to_couple: 2 +vdw_collision_threshold: 0.3 + +The frequency scaling factor at ωB97X-D3/def2-TZVP was calculated as 0.984 using the method from Alecu et al. (https://pubs.acs.org/doi/abs/10.1021/ct100326h) +It was added to RMG-database in PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459/commits/e2e93fb51dad93fa9d8271209cfbb50641a84c58 + +All values include atom energy corrections, which were fit to the single point energies of experimental geometries for 16 small molecules (no geometry optimization was performed). +The ωB97X-D3/def2-TZVP AEC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 +The CCSD(T)-F12a/cc-pVDZ-F12 AEC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 + +All values also include bond additivity corrections. +BACs were fit using about 400 species from our reference set using the procedure from Petersson et al. 1998 (http://aip.scitation.org/doi/10.1063/1.477794) +The ωB97X-D3/def2-TZVP BAC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 +The CCSD(T)-F12a/cc-pVDZ-F12 BAC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 + +Disclaimer: The number of significant figures displayed does not reflect the accuracy of the thermochemistry values. +As described in RMG-database PR #508, after fitting the Petersson BACs, the enthalpy values at the coupled cluster level have an MAE (RMSE) of 0.517 (0.826) kcal/mol relative to our reference set. +As described in the publication from Spiekermann et al., the enthalpy values have an MAE (RMSE) of 0.995 (1.246) kcal/mol relative to an external test set from Pedley: Pedley, J. Thermochemical data and structures of organic compounds, vol. 1 (CRC Press, 1994). +These values are similar to those from other published works: +- Bischoff, F. A., Wolfsegger, S., Tew, D. P. & Klopper, W. Assessment of basis sets for f12 explicitly-correlated molecular electronic-structure methodfs. Mol. Phys. 107, 963–975 (2009). +- Knizia, G., Adler, T. B. & Werner, H.-J. Simplified ccsd (t)-f12 methods: Theory and benchmarks. The J. chemical physics 130, 054104 (2009). +- Adler, T. B., Knizia, G. & Werner, H.-J. A simple and efficient ccsd(t)-f12 approximation (2007). +- Pfeiffer, F., Rauhut, G., Feller, D. & Peterson, K. A. Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations? The J. chemical physics 138, 044311 (2013). +- Shang, Y., Ning, H., Shi, J., Wang, H. & Luo, S.-N. Chemical kinetics of h-abstractions from dimethyl amine by h, ch 3, oh, and ho 2 radicals with multi-structural torsional anharmonicity. Phys. Chem. Chem. Phys. 21, 12685–12696 (2019). +""" +entry( + index = 0, + label = "p001084", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,D} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {4,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90453,0.0068491,0.000125755,-2.92973e-07,2.12971e-10,-45444.2,10.0669], Tmin=(10,'K'), Tmax=(433.425,'K')), + NASAPolynomial(coeffs=[2.09778,0.0367646,-2.36023e-05,7.24527e-09,-8.51275e-13,-45412,15.8381], Tmin=(433.425,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-377.851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 1, + label = "r001084", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88423,0.00825528,0.000133399,-3.31802e-07,2.52823e-10,-51045.1,10.3937], Tmin=(10,'K'), Tmax=(428.701,'K')), + NASAPolynomial(coeffs=[2.89294,0.0351772,-2.26349e-05,7.00331e-09,-8.2982e-13,-51122.5,12.4424], Tmin=(428.701,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-424.419,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 2, + label = "p001085", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,D} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89676,0.0069668,0.00013048,-3.0221e-07,2.14699e-10,-42491.9,10.4941], Tmin=(10,'K'), Tmax=(458.393,'K')), + NASAPolynomial(coeffs=[2.64332,0.0359324,-2.32967e-05,7.23252e-09,-8.575e-13,-42566.4,13.4975], Tmin=(458.393,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-353.313,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 3, + label = "p001086", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66393,0.0292743,-2.15322e-06,-2.1046e-08,1.21524e-11,-42414,10.6522], Tmin=(10,'K'), Tmax=(757.562,'K')), + NASAPolynomial(coeffs=[4.9002,0.0298984,-1.75495e-05,4.96452e-09,-5.43608e-13,-42806.5,3.67671], Tmin=(757.562,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-352.685,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 4, + label = "p001088", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,D} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82631,0.0162512,0.000125687,-4.39385e-07,4.659e-10,-38718.2,11.4505], Tmin=(10,'K'), Tmax=(302.995,'K')), + NASAPolynomial(coeffs=[3.20335,0.0354034,-2.32286e-05,7.3043e-09,-8.77305e-13,-38730.7,12.8843], Tmin=(302.995,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-321.895,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 5, + label = "p001089", + molecule = +""" +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85067,0.0143143,0.000141804,-5.0958e-07,5.7187e-10,-44659.9,10.5534], Tmin=(10,'K'), Tmax=(279.306,'K')), + NASAPolynomial(coeffs=[3.04532,0.0354442,-2.32093e-05,7.29584e-09,-8.76641e-13,-44652.3,12.7415], Tmin=(279.306,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 6, + label = "p001235", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {5,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9412,0.00367745,8.97937e-05,-1.83545e-07,1.16062e-10,55343.3,9.94177], Tmin=(10,'K'), Tmax=(504.787,'K')), + NASAPolynomial(coeffs=[2.34563,0.028174,-1.82207e-05,5.62546e-09,-6.6405e-13,55353.3,15.0529], Tmin=(504.787,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (460.132,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 7, + label = "r001235", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19196,-0.0148682,0.000135852,-2.02053e-07,9.69878e-11,22059.2,7.94616], Tmin=(10,'K'), Tmax=(665.053,'K')), + NASAPolynomial(coeffs=[0.275364,0.0315389,-2.03558e-05,6.19759e-09,-7.1627e-13,22074.8,21.4447], Tmin=(665.053,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (183.426,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 8, + label = "p001691", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {5,D} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90256,0.00616103,0.000124812,-2.67251e-07,1.74325e-10,-32914,10.7644], Tmin=(10,'K'), Tmax=(502.975,'K')), + NASAPolynomial(coeffs=[2.59734,0.0362399,-2.36378e-05,7.37722e-09,-8.78888e-13,-33031.9,13.6874], Tmin=(502.975,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-273.69,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 9, + label = "r001958", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92559,0.0149988,1.20319e-05,-2.22577e-08,8.39575e-12,-34102,9.23015], Tmin=(10,'K'), Tmax=(1007.89,'K')), + NASAPolynomial(coeffs=[5.16881,0.0201742,-1.07157e-05,2.74036e-09,-2.73287e-13,-34866.1,0.67534], Tmin=(1007.89,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.507,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 10, + label = "p001958", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83419,0.0137275,2.22867e-05,-4.30261e-08,2.07116e-11,-42139.6,8.49502], Tmin=(10,'K'), Tmax=(688.898,'K')), + NASAPolynomial(coeffs=[2.66155,0.0257622,-1.52963e-05,4.35569e-09,-4.79311e-13,-42102,12.8153], Tmin=(688.898,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-350.389,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 11, + label = "r002774", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18171,-0.0135628,0.000115446,-1.65192e-07,7.60827e-11,4321.24,7.92826], Tmin=(10,'K'), Tmax=(694.897,'K')), + NASAPolynomial(coeffs=[0.550232,0.0278611,-1.82656e-05,5.58285e-09,-6.44488e-13,4330.5,20.5614], Tmin=(694.897,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (35.9504,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 12, + label = "p002774", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87984,0.0117384,2.85566e-05,-5.71836e-08,2.93799e-11,29991.5,9.75096], Tmin=(10,'K'), Tmax=(680.825,'K')), + NASAPolynomial(coeffs=[3.8194,0.0214159,-1.33042e-05,3.91873e-09,-4.42129e-13,29783.7,8.43258], Tmin=(680.825,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (249.351,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 13, + label = "r003183", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87783,0.00807989,0.000106218,-2.66769e-07,1.94606e-10,2643.25,9.21739], Tmin=(10,'K'), Tmax=(480.43,'K')), + NASAPolynomial(coeffs=[4.97716,0.0228572,-1.46347e-05,4.60813e-09,-5.60578e-13,2261.45,1.84547], Tmin=(480.43,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (21.9533,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 14, + label = "p003183", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91038,0.00533575,9.19269e-05,-1.89724e-07,1.1583e-10,8195.7,9.02564], Tmin=(10,'K'), Tmax=(558.847,'K')), + NASAPolynomial(coeffs=[3.92299,0.0256042,-1.71204e-05,5.54909e-09,-6.87347e-13,7876.38,6.1278], Tmin=(558.847,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.1082,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 15, + label = "p003454", + molecule = +""" +1 O u0 p2 c0 {6,S} {11,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,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 {1,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92982,0.00414922,0.00013109,-2.39364e-07,1.36465e-10,-5592.01,11.2179], Tmin=(10,'K'), Tmax=(541.878,'K')), + NASAPolynomial(coeffs=[-0.123429,0.0484905,-3.15733e-05,9.87276e-09,-1.18128e-12,-5364.46,26.3353], Tmin=(541.878,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-46.5227,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 16, + label = "r003454", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {4,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 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91708,0.00519553,0.000141656,-2.84791e-07,1.79102e-10,-13149.5,11.6965], Tmin=(10,'K'), Tmax=(498.878,'K')), + NASAPolynomial(coeffs=[0.943721,0.0454404,-2.86746e-05,8.74058e-09,-1.02535e-12,-13057,21.9276], Tmin=(498.878,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-109.355,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 17, + label = "p004142", + molecule = +""" +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {5,D} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92814,0.00424912,9.85243e-05,-1.8956e-07,1.11209e-10,55412.4,9.7156], Tmin=(10,'K'), Tmax=(554.554,'K')), + NASAPolynomial(coeffs=[2.23392,0.0325191,-2.13545e-05,6.74321e-09,-8.14556e-13,55353.5,14.6652], Tmin=(554.554,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (460.696,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 18, + label = "r004142", + molecule = +""" +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21464,-0.0168371,0.000155578,-2.33813e-07,1.13789e-10,11267.3,8.67808], Tmin=(10,'K'), Tmax=(653.143,'K')), + NASAPolynomial(coeffs=[-0.293321,0.0357942,-2.27634e-05,6.87882e-09,-7.92183e-13,11322.5,24.4202], Tmin=(653.143,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.6961,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 19, + label = "r004202", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {5,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18045,-0.0133194,0.000112508,-1.58903e-07,7.22193e-11,7844.5,8.62328], Tmin=(10,'K'), Tmax=(703.312,'K')), + NASAPolynomial(coeffs=[0.444753,0.0279626,-1.82684e-05,5.56371e-09,-6.40191e-13,7874.44,21.8082], Tmin=(703.312,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (65.2464,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 20, + label = "p004749", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,D} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89437,0.00667872,0.000136356,-2.91615e-07,1.90382e-10,-15654.2,10.5049], Tmin=(10,'K'), Tmax=(502.61,'K')), + NASAPolynomial(coeffs=[2.50709,0.0392486,-2.50987e-05,7.7663e-09,-9.23056e-13,-15786.7,13.5381], Tmin=(502.61,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-130.186,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 21, + label = "r004749", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88963,0.0071797,0.000140299,-3.13164e-07,2.13624e-10,-24203.6,10.4972], Tmin=(10,'K'), Tmax=(481.856,'K')), + NASAPolynomial(coeffs=[2.70714,0.0385412,-2.4398e-05,7.49517e-09,-8.86622e-13,-24339.8,12.7432], Tmin=(481.856,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-201.264,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 22, + label = "p005032", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85265,0.0142526,1.9194e-05,-3.6021e-08,1.58841e-11,-35075.3,9.93557], Tmin=(10,'K'), Tmax=(801.355,'K')), + NASAPolynomial(coeffs=[3.49583,0.0239762,-1.38743e-05,3.85765e-09,-4.15466e-13,-35273.1,9.9868], Tmin=(801.355,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-291.638,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 23, + label = "p005432", + molecule = +""" +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {4,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86738,0.00842115,0.000132184,-3.01176e-07,2.03049e-10,-44204.8,10.5243], Tmin=(10,'K'), Tmax=(507.624,'K')), + NASAPolynomial(coeffs=[4.18501,0.0332134,-2.17311e-05,6.88788e-09,-8.36332e-13,-44588.7,5.74335], Tmin=(507.624,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-367.576,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 24, + label = "r005432", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85473,0.00947281,0.00013695,-3.28904e-07,2.32268e-10,-51635.8,9.66211], Tmin=(10,'K'), Tmax=(489.046,'K')), + NASAPolynomial(coeffs=[4.61323,0.0320794,-2.07566e-05,6.54296e-09,-7.9293e-13,-52054.5,3.0229], Tmin=(489.046,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-429.357,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 25, + label = "r005588", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86718,0.0122449,3.89079e-05,-6.79101e-08,3.26697e-11,-16154.8,9.29021], Tmin=(10,'K'), Tmax=(683.636,'K')), + NASAPolynomial(coeffs=[2.36025,0.0294686,-1.73287e-05,4.91801e-09,-5.40737e-13,-16145.2,14.5503], Tmin=(683.636,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-134.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 26, + label = "p005588", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89148,0.00928569,5.89762e-05,-1.09647e-07,6.0365e-11,-9375.62,9.94308], Tmin=(10,'K'), Tmax=(573.894,'K')), + NASAPolynomial(coeffs=[1.97725,0.0308188,-1.87146e-05,5.47283e-09,-6.17596e-13,-9290.8,16.9399], Tmin=(573.894,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-77.9714,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 27, + label = "p005593", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 N u0 p1 c0 {4,D} {8,S} +3 N u0 p1 c0 {5,D} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9237,0.0155513,1.84862e-05,-3.04153e-08,1.14421e-11,-6556.28,9.49339], Tmin=(10,'K'), Tmax=(977.812,'K')), + NASAPolynomial(coeffs=[4.65854,0.0243097,-1.29968e-05,3.35413e-09,-3.37727e-13,-7262.4,3.08884], Tmin=(977.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-54.4747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 28, + label = "r005763", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20556,-0.0156206,0.000135691,-1.97337e-07,9.27042e-11,-6008.9,8.66008], Tmin=(10,'K'), Tmax=(678.476,'K')), + NASAPolynomial(coeffs=[0.00143082,0.0321485,-2.07317e-05,6.29117e-09,-7.24355e-13,-5967.41,23.4134], Tmin=(678.476,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-49.9403,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 29, + label = "p005763", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92614,0.00459907,9.36823e-05,-1.96966e-07,1.25816e-10,29470.8,9.9431], Tmin=(10,'K'), Tmax=(515.053,'K')), + NASAPolynomial(coeffs=[2.94794,0.0275793,-1.80449e-05,5.63866e-09,-6.73193e-13,29367.5,12.0325], Tmin=(515.053,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (245.011,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 30, + label = "p005826", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94131,0.00334279,7.65673e-05,-1.40641e-07,7.83088e-11,-24364.4,8.41878], Tmin=(10,'K'), Tmax=(589.47,'K')), + NASAPolynomial(coeffs=[2.60078,0.0263478,-1.73647e-05,5.61951e-09,-6.97619e-13,-24448.1,12.1279], Tmin=(589.47,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-202.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 31, + label = "r005826", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93687,0.00367548,7.83773e-05,-1.49834e-07,8.6724e-11,-31705,7.74707], Tmin=(10,'K'), Tmax=(571.929,'K')), + NASAPolynomial(coeffs=[2.99134,0.0249769,-1.60134e-05,5.09724e-09,-6.27524e-13,-31837.1,9.6802], Tmin=(571.929,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-263.637,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 32, + label = "r007269", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {9,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {7,T} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {6,D} {8,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 C u0 p0 c0 {3,T} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92299,0.00445513,0.000113709,-2.09901e-07,1.18235e-10,27155,10.421], Tmin=(10,'K'), Tmax=(570.325,'K')), + NASAPolynomial(coeffs=[1.20078,0.0409092,-2.78311e-05,8.92399e-09,-1.08345e-12,27183.2,19.55], Tmin=(570.325,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (225.747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 33, + label = "p007269", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {6,D} {10,S} +3 N u0 p1 c0 {7,T} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {7,S} +7 C u0 p0 c0 {3,T} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81607,0.0130338,0.000148737,-3.98101e-07,3.1032e-10,71581.9,11.9623], Tmin=(10,'K'), Tmax=(442.945,'K')), + NASAPolynomial(coeffs=[4.48889,0.0355277,-2.41865e-05,7.77793e-09,-9.46038e-13,71242,6.10048], Tmin=(442.945,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (595.15,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 34, + label = "p011506", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {6,D} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {2,S} {7,D} {9,S} +6 C u0 p0 c0 {3,D} {4,S} {10,S} +7 C u0 p0 c0 {3,S} {5,D} {11,S} +8 H u0 p0 c0 {2,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=[4.07209,-0.0074976,0.000179242,-3.1687e-07,1.77508e-10,-5051.56,10.5595], Tmin=(10,'K'), Tmax=(572.922,'K')), + NASAPolynomial(coeffs=[0.511206,0.0447269,-2.91311e-05,8.96333e-09,-1.04858e-12,-5092.62,21.836], Tmin=(572.922,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-42.0241,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 35, + label = "r011506", + molecule = +""" +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {5,D} {6,S} +3 N u0 p1 c0 {4,D} {11,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {9,S} +7 C u0 p0 c0 {1,S} {6,D} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93833,0.00353767,0.00012055,-2.1048e-07,1.14013e-10,7208.85,10.3105], Tmin=(10,'K'), Tmax=(565.219,'K')), + NASAPolynomial(coeffs=[-0.717119,0.0490743,-3.37099e-05,1.08778e-08,-1.32602e-12,7534,28.3352], Tmin=(565.219,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (59.9102,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + From 15a992a9f6162e3625053b0594512ef5bca22981 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Fri, 26 Nov 2021 13:37:35 -0500 Subject: [PATCH 2/8] Create reaction family for ketoenol tautomerization Reinstate the training reactions that were previously in this family (originally added in PR #273). Since this reaction family will exclusively handle ketoenol tautomerization reactions, training reactions from PR #216 will remain in the 1,3 sigmatropic rearrangement reaction family. --- families/images/Ketoenol.png | Bin 0 -> 69901 bytes .../families/Ketoenol/NIST/dictionary.txt | 0 .../families/Ketoenol/NIST/reactions.py | 8 + input/kinetics/families/Ketoenol/template.cdx | Bin 0 -> 3214 bytes input/kinetics/families/Ketoenol/template.eps | 941 ++++++++++++++++++ .../families/Ketoenol/training/dictionary.txt | 108 ++ .../families/Ketoenol/training/reactions.py | 86 ++ 7 files changed, 1143 insertions(+) create mode 100644 families/images/Ketoenol.png create mode 100644 input/kinetics/families/Ketoenol/NIST/dictionary.txt create mode 100644 input/kinetics/families/Ketoenol/NIST/reactions.py create mode 100644 input/kinetics/families/Ketoenol/template.cdx create mode 100644 input/kinetics/families/Ketoenol/template.eps create mode 100644 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a/input/kinetics/families/Ketoenol/template.eps b/input/kinetics/families/Ketoenol/template.eps new file mode 100644 index 0000000000..9c0864f267 --- /dev/null +++ b/input/kinetics/families/Ketoenol/template.eps @@ -0,0 +1,941 @@ +%!PS-Adobe-3.0 EPSF-3.0 +%APL_DSC_Encoding: UTF8 +%APLProducer: (Version 10.15.4 (Build 19E287) Quartz PS Context) +%%Title: template_new.eps +%%Creator: ChemDraw(tm) 20.0.0.38 +%%CreationDate: 2021-11-21 23:36:13 +0000 +%%For: (Unknown) +%%DocumentData: Clean7Bit +%%LanguageLevel: 2 +%%Pages: 1 +%%BoundingBox: 0 0 300 17 +%%EndComments +%%BeginProlog +%%BeginFile: cg-pdf.ps +%%Copyright: © 1985–2020 PerkinElmer Informatics, Inc. +%%Copyright: All Rights Reserved. +currentpacking true setpacking +/cg_md 141 dict def +cg_md begin +/L3? languagelevel 3 ge def +/bd{bind def}bind def +/ld{load def}bd +/xs{exch store}bd +/xd{exch def}bd +/cmmtx matrix def +mark +/sc/setcolor +/scs/setcolorspace +/dr/defineresource +/fr/findresource +/T/true +/F/false +/d/setdash +/w/setlinewidth +/J/setlinecap +/j/setlinejoin +/M/setmiterlimit +/i/setflat +/rc/rectclip +/rf/rectfill +/rs/rectstroke +/f/fill +/f*/eofill +/sf/selectfont +/s/show +%/as/ashow +/xS/xshow +/yS/yshow +/xyS/xyshow +/S/stroke +/m/moveto +/l/lineto +/c/curveto +/h/closepath +/n/newpath +/q/gsave +/Q/grestore +counttomark 2 idiv +%dup (number of ld's = )print == flush % *** how many +{ld}repeat pop +/SC{ % CSname + /ColorSpace fr scs +}bd +/sopr /setoverprint where{pop/setoverprint}{/pop}ifelse ld +/soprm /setoverprintmode where{pop/setoverprintmode}{/pop}ifelse ld +/cgmtx matrix def +/sdmtx{cgmtx currentmatrix pop}bd +/CM {cgmtx setmatrix}bd % pop the ctm: our gstate ctm on host is now identity +/cm {cmmtx astore CM concat}bd % reset the matrix and then concat +/W{clip newpath}bd +/W*{eoclip newpath}bd + +statusdict begin product end dup (HP) anchorsearch{ + pop pop pop % pop off the search results + true +}{ + pop % previous search result + (hp) anchorsearch{ + pop pop true + }{ + pop false + }ifelse +}ifelse + +{ % HP is the product: we use this method of stroking because of a bug in their clone printers with certain T3 fonts + { + { % charCode Wx Wy + pop pop % charCode + (0)dup 0 4 -1 roll put + F charpath + }cshow + } +}{ + {F charpath} +}ifelse +/cply exch bd +/cps {cply stroke}bd +/pgsave 0 def +/bp{/pgsave save store}bd +/ep{pgsave restore showpage}def % dont' bind +/re{4 2 roll m 1 index 0 rlineto 0 exch rlineto neg 0 rlineto h}bd + +/scrdict 10 dict def +/scrmtx matrix def +/patarray 0 def +/createpat{patarray 3 1 roll put}bd +/makepat{ +scrmtx astore pop +gsave +initgraphics +CM +patarray exch get +scrmtx +makepattern +grestore +setpattern +}bd + +/cg_BeginEPSF{ + userdict save/cg_b4_Inc_state exch put + userdict/cg_endepsf/cg_EndEPSF load put + count userdict/cg_op_count 3 -1 roll put + countdictstack dup array dictstack userdict/cg_dict_array 3 -1 roll put + 3 sub{end}repeat + /showpage {} def + 0 setgray 0 setlinecap 1 setlinewidth 0 setlinejoin + 10 setmiterlimit [] 0 setdash newpath + false setstrokeadjust false setoverprint % don't use F +}bd +/cg_EndEPSF{ + countdictstack 3 sub { end } repeat + cg_dict_array 3 1 index length 3 sub getinterval + {begin}forall + count userdict/cg_op_count get sub{pop}repeat + userdict/cg_b4_Inc_state get restore + F setpacking +}bd + +/cg_biproc{currentfile/RunLengthDecode filter}bd +/cg_aiproc{currentfile/ASCII85Decode filter/RunLengthDecode filter}bd +/ImageDataSource 0 def +L3?{ + /cg_mibiproc{pop pop/ImageDataSource{cg_biproc}def}bd + /cg_miaiproc{pop pop/ImageDataSource{cg_aiproc}def}bd +}{ + /ImageBandMask 0 def + /ImageBandData 0 def + /cg_mibiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/RunLengthDecode filter dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd + /cg_miaiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/ASCII85Decode filter/RunLengthDecode filter + dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd +}ifelse +/imsave 0 def +/BI{save/imsave xd mark}bd +/EI{imsave restore}bd +/ID{ +counttomark 2 idiv +dup 2 add % leave room for imagetype and imagematrix +dict begin +{def} repeat +pop % remove mark +/ImageType 1 def +/ImageMatrix[Width 0 0 Height neg 0 Height]def +currentdict dup/ImageMask known{ImageMask}{F}ifelse exch +% currentdict on stack +L3?{ + dup/MaskedImage known + { + pop + << + /ImageType 3 + /InterleaveType 2 + /DataDict currentdict + /MaskDict + << /ImageType 1 + /Width Width + /Height Height + /ImageMatrix ImageMatrix + /BitsPerComponent 1 + /Decode [0 1] + currentdict/Interpolate known + {/Interpolate Interpolate}if + >> + >> + }if +}if +exch +{imagemask}{image}ifelse +end % pop imagedict from dict stack +}bd + +/cguidfix{statusdict begin mark version end +{cvr}stopped{cleartomark 0}{exch pop}ifelse +2012 lt{dup findfont dup length dict begin +{1 index/FID ne 2 index/UniqueID ne and +{def} {pop pop} ifelse}forall +currentdict end definefont pop +}{pop}ifelse +}bd +/t_array 0 def +/t_i 0 def +/t_c 1 string def +/x_proc{ % x y + exch t_array t_i get add exch moveto + /t_i t_i 1 add store +}bd +/y_proc{ % x y + t_array t_i get add moveto + /t_i t_i 1 add store +}bd +/xy_proc{ + % x y + t_array t_i 2 copy 1 add get 3 1 roll get + 4 -1 roll add 3 1 roll add moveto + /t_i t_i 2 add store +}bd +/sop 0 def % don't bind sop +/cp_proc/x_proc ld % default moveto proc is for xwidths only +/base_charpath % string array +{ + /t_array xs + /t_i 0 def + { % char + t_c 0 3 -1 roll put + currentpoint + t_c cply sop + cp_proc + }forall + /t_array 0 def +}bd +/sop/stroke ld % default sop is stroke. Done here so we don't bind in /base_charpath + +% default sop is stroke +/nop{}def +/xsp/base_charpath ld +/ysp{/cp_proc/y_proc ld base_charpath/cp_proc/x_proc ld}bd +/xysp{/cp_proc/xy_proc ld base_charpath/cp_proc/x_proc ld}bd +/xmp{/sop/nop ld /cp_proc/x_proc ld base_charpath/sop/stroke ld}bd +/ymp{/sop/nop ld /cp_proc/y_proc ld base_charpath/sop/stroke ld}bd +/xymp{/sop/nop ld /cp_proc/xy_proc ld base_charpath/sop/stroke ld}bd +/refnt{ % newname encoding fontname +findfont dup length dict copy dup +/Encoding 4 -1 roll put +definefont pop +}bd +/renmfont{ % newname fontname +findfont dup length dict copy definefont pop +}bd + +L3? dup dup{save exch}if + +% languagelevel2 ONLY code goes here + +/Range 0 def +/DataSource 0 def +/val 0 def +/nRange 0 def +/mulRange 0 def +/d0 0 def +/r0 0 def +/di 0 def +/ri 0 def +/a0 0 def +/a1 0 def +/r1 0 def +/r2 0 def +/dx 0 def +/Nsteps 0 def +/sh3tp 0 def +/ymax 0 def +/ymin 0 def +/xmax 0 def +/xmin 0 def + +/setupFunEval % funDict -- % this calculates and sets up a function dict for evaulation. +{ + begin + /nRange Range length 2 idiv store + /mulRange % precompute the range data needed to map a sample value from the table to a range value + % this data looks like [ range0mul range0min range1mul range1min ... rangeN-1mul rangeN-1min ] + [ + 0 1 nRange 1 sub + { % index + 2 mul/nDim2 xd % 2*dimension# we are dealing with + Range nDim2 get % ymin + Range nDim2 1 add get % ymin ymax + 1 index sub % ymin (ymax-ymin) + % xmin = 0, xmax = 255 (2^bitspersample - 1) + 255 div % ymin (ymax-ymin)/(xmax - xmin) + exch % (ymax-ymin)/(xmax - xmin) ymin + }for + ]store + end +}bd + +/FunEval % val1 fundict -> comp1 comp2 ... compN +{ + begin + % the value passed in is the base index into the table + nRange mul /val xd % compute the actual index to the table + % since there are nRange entries per base index + 0 1 nRange 1 sub + { + dup 2 mul/nDim2 xd % dim + val % base value to use to do our lookup + add DataSource exch get % lookedupval + mulRange nDim2 get mul % lookedupval*(ymax-ymin)/(xmax-xmin) + mulRange nDim2 1 add get % lookedupval*(ymax-ymin)/(xmax-xmin) ymin + add % interpolated result + }for % comp1 comp2 ... compN + end +}bd + +/max % a b -> max(a, b) +{ + 2 copy lt + {exch pop}{pop}ifelse +}bd + +/sh2 +{ % emulation of shading type 2. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 x1 y1 + 3 index 3 index translate % origin is now at beginning point of shading + % x0 y0 x1 y1 + 3 -1 roll sub % x0 x1 y1-y0 + 3 1 roll exch % y1-y0 x1 x0 + sub % y1-y0 x1-x0 + 2 copy + dup mul exch dup mul add sqrt % length of segment between two points + dup + scale + atan % atan (dy/dx) + %dup (rotation angle = )print == + rotate % now line between 0,0 and 1,0 is the line perpendicular to which the axial lines are drawn + + /Function load setupFunEval % may need to setup function dictionary by calling setupFunEval + + % this is now specific to axial shadings. Compute the maximum bounds to fill + clippath {pathbbox}stopped {0 0 0 0}if newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + currentdict/Extend known + { + /Extend load 0 get + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + xmin ymin xmin abs ymax ymin sub rectfill + }if + }if + % paint the rects. The sampling frequency is that of our table + /Nsteps/Function load/Size get 0 get 1 sub store + /dx 1 Nsteps div store + gsave + /di ymax ymin sub store + /Function load + % loop Nsteps + 1 times, incrementing the index by 1 each time + 0 1 Nsteps + { + 1 index FunEval sc + 0 ymin dx di rectfill + dx 0 translate + }for + pop % pop our function + grestore % origin is back to start point + currentdict/Extend known + { + /Extend load 1 get + { + Nsteps/Function load FunEval sc % last element + 1 ymin xmax 1 sub abs ymax ymin sub rectfill + }if + }if +}bd + +/shp % this paints our shape for shading type 3 +{ % x1 r1 x0 r0 - + 4 copy + + % fill interior arc + dup 0 gt{ + 0 exch a1 a0 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a0 a1 arcn + }{ + pop 0 lineto + }ifelse + + fill + + % fill exterior arc + dup 0 gt{ + 0 exch a0 a1 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a1 a0 arcn + }{ + pop 0 lineto + }ifelse + + fill +}bd + +/calcmaxs +{ % calculate maximum distance vector from origin to corner points + % of bbox + xmin dup mul ymin dup mul add sqrt % (xmin2 + ymin2) + xmax dup mul ymin dup mul add sqrt % (xmax2 + ymin2) + xmin dup mul ymax dup mul add sqrt % (xmin2 + ymax2) + xmax dup mul ymax dup mul add sqrt % (xmax2 + ymax2) + max max max % maximum value +}bd + +/sh3 +{ % emulation of shading type 3. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 r1 x1 y1 r2 + 5 index 5 index translate % origin is now at first circle origin + 3 -1 roll 6 -1 roll sub % y0 r1 y1 r2 dx + 3 -1 roll 5 -1 roll sub % r1 r2 dx dy + 2 copy dup mul exch dup mul add sqrt + /dx xs % r1 r2 dx dy + 2 copy 0 ne exch 0 ne or + { + % r1 r2 dx dy + exch atan rotate % we are now rotated so dy is zero and positive values of dx move us as expected + }{ + pop pop + }ifelse + % r1 r2 + /r2 xs + /r1 xs + /Function load + dup/Size get 0 get 1 sub % this is the size of our table minus 1 + /Nsteps xs % at some point we should optimize this better so NSteps is based on needed steps for the device + setupFunEval % may need to setup function dictionary by calling setupFunEval + % determine the case: + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: r1 = r2 + % case 3: r1 != r2 + dx r2 add r1 lt{ + % circle 2 inside of circle 1 + 0 + }{ + dx r1 add r2 le + { % circle 1 inside of circle 2 + 1 + }{ % circles don't contain each other + r1 r2 eq + { % equal + 2 + }{ % r1 != r2 + 3 + }ifelse + }ifelse + }ifelse + /sh3tp xs % sh3tp has the number of our different cases + clippath {pathbbox}stopped {0 0 0 0}if + newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + + % Arc angle atan( sqrt((dx*dx + dy*dy) - dr*dr), dr) + dx dup mul r2 r1 sub dup mul sub dup 0 gt + { + sqrt r2 r1 sub atan + /a0 exch 180 exch sub store + /a1 a0 neg store + }{ + pop + /a0 0 store + /a1 360 store + }ifelse + + currentdict/Extend known + { + /Extend load 0 get r1 0 gt and % no need to extend if the radius of the first end is 0 + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { % case 0 + dx 0 r1 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % case 1 + r1 0 gt{0 0 r1 0 360 arc fill}if + } + { % case 2 + % r1 == r2, extend 0 + % r3 = r, x3 = -(abs(minx) + r), x1 = 0 + + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 xmin abs r1 add neg r1 shp + } + { % case 3 + % no containment, r1 != r2 + + r2 r1 gt{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 + r1 neg r2 r1 sub div dx mul % this is point of beginning circle + 0 % point of ending circle + shp % takes x(i+1) r(i+1) x(i) r(i) + }{ % the first circle is the bigger of the two + % we find a circle on our line which is outside the bbox in the + % negative direction + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 calcmaxs % 0 r1 maxs + dup + % calculating xs: (-(maxs+r2)*x2)/(x2-(r1-r2)) + r2 add dx mul dx r1 r2 sub sub div + neg % maxs xs' + exch 1 index % xs' maxs xs' + abs exch sub + shp + }ifelse + } + }sh3tp get exec % execute the extend at beginning proc for our shading type + }if + }if + + % now do the shading + /d0 0 store + /r0 r1 store + /di dx Nsteps div store + /ri r2 r1 sub Nsteps div store + /Function load + 0 1 Nsteps + { % function t(i) + 1 index FunEval sc + d0 di add r0 ri add d0 r0 shp + { + % fill interior arc + d0 0 r0 a1 a0 arc + d0 di add 0 r0 ri add a0 a1 arcn + fill + + % fill exterior arc + d0 0 r0 a0 a1 arc + d0 di add 0 r0 ri add a1 a0 arcn + fill + }pop + + % advance to next + /d0 d0 di add store + /r0 r0 ri add store + }for + pop % pop our function dict + + % handle Extend + currentdict/Extend known + { + /Extend load 1 get r2 0 gt and % no need to extend if the radius of the last end is 0 + { + Nsteps/Function load FunEval sc % last element + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { + dx 0 r2 0 360 arc fill + } + { + dx 0 r2 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % r1 == r2, extend 1 + % r3 = r, x3 = (abs(xmax) + r), x1 = dx + % x(i+1) r(i+1) x(i) r(i) shp + xmax abs r1 add r1 dx r1 shp + } + { % no containment, r1 != r2 + + r2 r1 gt{ + % we find a circle on our line which is outside the bbox in the + % positive direction + % x(i+1) r(i+1) x(i) r(i) shp + calcmaxs dup % maxs maxs + % calculating xs: ((maxs+r1)*x2)/(x2-(r2-r1)) + r1 add dx mul dx r2 r1 sub sub div % maxs xs + exch 1 index % xs maxs xs + exch sub + dx r2 + shp + }{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + r1 neg r2 r1 sub div dx mul % this is point of ending circle + 0 % radius of ending circle + dx % point of starting circle + r2 % radius of starting circle + shp + }ifelse + } + } + sh3tp get exec % execute the extend at end proc for our shading type + }if + }if +}bd +/sh % emulation of shfill operator for type 2 and type 3 shadings based on type 0 functions +{ % shadingDict -- + begin + /ShadingType load dup dup 2 eq exch 3 eq or + { % shadingtype + gsave + newpath + /ColorSpace load scs + currentdict/BBox known + { + /BBox load aload pop % llx lly urx ury + 2 index sub % llx lly urx ury-lly + 3 index % llx lly urx ury-lly llx + 3 -1 roll exch sub + exch rectclip + }if + 2 eq + {sh2}{sh3}ifelse + grestore + }{ + % shadingtype + pop + (DEBUG: shading type unimplemented\n)print flush + }ifelse + end +}bd + +% end of language level 2 ONLY code + +{restore}if not dup{save exch}if +% languagelevel3 ONLY code goes here + L3?{ % we do these loads conditionally or else they will fail on a level 2 printer + /sh/shfill ld + /csq/clipsave ld + /csQ/cliprestore ld + }if +{restore}if + +%currentdict dup maxlength exch length sub (number of extra slots in md = )print == flush 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6.9579315 m +208.87407 7.9579315 l +225.0955 7.9579315 l +225.0955 6.9579315 l +208.87407 6.9579315 l +h +f +ep +end +%%Trailer +%%EOF diff --git a/input/kinetics/families/Ketoenol/training/dictionary.txt b/input/kinetics/families/Ketoenol/training/dictionary.txt new file mode 100644 index 0000000000..704b9a2e87 --- /dev/null +++ b/input/kinetics/families/Ketoenol/training/dictionary.txt @@ -0,0 +1,108 @@ +C2H4O +1 *3 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {1,S} + +C2H4O-2 +1 *3 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H8O +1 *3 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *4 H u0 p0 c0 {1,S} + +C4H8O-2 +1 *3 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *4 H u0 p0 c0 {4,S} + +CH2OS +1 *1 S u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {2,S} + +CH2OS-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {1,S} + +C2H4OS +1 *1 S u0 p2 c0 {4,D} +2 *3 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {2,S} + +C2H4OS-2 +1 *1 S u0 p2 c0 {4,S} {8,S} +2 *3 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +C3H6OS +1 *1 S u0 p2 c0 {5,D} +2 *3 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {2,S} + +C3H6OS-2 +1 *1 S u0 p2 c0 {5,S} {11,S} +2 *3 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Ketoenol/training/reactions.py b/input/kinetics/families/Ketoenol/training/reactions.py new file mode 100644 index 0000000000..c92b9b9959 --- /dev/null +++ b/input/kinetics/families/Ketoenol/training/reactions.py @@ -0,0 +1,86 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(100000,'s^-1'), n=2, Ea=(209.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 0, + shortDesc = """A. G. Vandeputte, general rate""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O +""", +) + +entry( + index = 1, + label = "C4H8O <=> C4H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """A. G. Vandeputte, CBS-QB3, HO""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H +""", +) + +entry( + index = 2, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """A. G. Vandeputte, BMK/cbsb7, HO""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 3, + label = "CH2OS <=> CH2OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(52,'s^-1'), n=3.26, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 4, + label = "C2H4OS <=> C2H4OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H +""", +) + +entry( + index = 5, + label = "C3H6OS <=> C3H6OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(87.5,'s^-1'), n=3.23, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H +""", +) From 717b6c0fdba37ec76bef19a1e653a075a85ba415 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Wed, 8 Dec 2021 20:41:51 -0500 Subject: [PATCH 3/8] Ketoenol: add training reactions and refit rate tree --- input/kinetics/families/Ketoenol/groups.py | 406 ++++++++++++++++++ input/kinetics/families/Ketoenol/rules.py | 353 +++++++++++++++ .../families/Ketoenol/training/dictionary.txt | 256 +++++++++++ .../families/Ketoenol/training/reactions.py | 188 ++++++++ 4 files changed, 1203 insertions(+) create mode 100644 input/kinetics/families/Ketoenol/groups.py create mode 100644 input/kinetics/families/Ketoenol/rules.py diff --git a/input/kinetics/families/Ketoenol/groups.py b/input/kinetics/families/Ketoenol/groups.py new file mode 100644 index 0000000000..b03c2d69e4 --- /dev/null +++ b/input/kinetics/families/Ketoenol/groups.py @@ -0,0 +1,406 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/groups" +shortDesc = "" +longDesc = """ +20211127: The 1,3_sigmatropic_rearrangement family was too generalized and did a poor job of estimating ketoenol +reactions that matched the root node. Thus, this family was broken up into two families: +1) ketoenol tautomerization reactions (this file) +2) 1,3 sigmatropic rearrangement + +20211010: The ketoenol family was generalized to accept R!H rather than previously only accepting O or S. +The family name was also updated to 1,3_sigmatropic_rearrangement to reflect the newly extended reaction template. + +20180202: Sulfur was added to this family and is treated the same as oxygen. +https://github.com/ReactionMechanismGenerator/RMG-database/commit/9e9d300b3a0fce1bbb9aa138b2990b264fb1e37b +Ideally we would like to branch this into a new family "R=RSR <=> RRR=S" +once relevant kinetic data is available +""" + +template(reactants=["Root"], products=["ketone"], ownReverse=False) + +reverse = "Ketone_To_Enol" +reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*4', 1, '*1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 R!H u0 {2,S} {3,D} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_3R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_3R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-3R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 [I,N,Br,F,Cl,O,P,S,Si] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 r0 {3,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 N u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 [I,Br,F,Cl,O,P,S,C,Si] u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 O u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r1 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 O u0 {1,S} {6,S} +6 C ux {5,S} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_3R!H->C + L3: Root_3R!H->C_Ext-1R!H-R + L2: Root_N-3R!H->C + L3: Root_N-3R!H->C_3BrClFINOPSSi->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + L3: Root_N-3R!H->C_N-3BrClFINOPSSi->N + L4: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R + L5: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +""" +) + diff --git a/input/kinetics/families/Ketoenol/rules.py b/input/kinetics/families/Ketoenol/rules.py new file mode 100644 index 0000000000..2706a5f0f6 --- /dev/null +++ b/input/kinetics/families/Ketoenol/rules.py @@ -0,0 +1,353 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(4.70715e-12,'s^-1'), n=7.18941, w0=(792618,'J/mol'), E0=(96849.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.048623136096174725, var=7.38275188734163, Tref=1000.0, N=17, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 17 training reactions at node Root + Total Standard Deviation in ln(k): 5.569278438749864"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 5.569278438749864""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 5.569278438749864 +""", +) + +entry( + index = 2, + label = "Root_3R!H->C", + kinetics = ArrheniusBM(A=(75.1006,'s^-1'), n=3.11041, w0=(783500,'J/mol'), E0=(209076,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00848789959541425, var=6.520606768146176, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3R!H->C + Total Standard Deviation in ln(k): 5.140513384866411"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.140513384866411""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.140513384866411 +""", +) + +entry( + index = 3, + label = "Root_N-3R!H->C", + kinetics = ArrheniusBM(A=(2.87617e-12,'s^-1'), n=7.25159, w0=(794571,'J/mol'), E0=(96067.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05095623138621764, var=6.9856901089733165, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R!H->C',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R!H->C + Total Standard Deviation in ln(k): 5.4266369823609475"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 5.4266369823609475""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 5.4266369823609475 +""", +) + +entry( + index = 4, + label = "Root_3R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(7.04228e-12,'s^-1'), n=7.149, w0=(798000,'J/mol'), E0=(99279.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.037889180917409476, var=6.328452360267048, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N + Total Standard Deviation in ln(k): 5.138393785410001"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 5.138393785410001""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 5.138393785410001 +""", +) + +entry( + index = 6, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(1583.91,'s^-1'), n=2.85161, w0=(782000,'J/mol'), E0=(88955.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003045184023974304, var=0.28211849898893376, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N + Total Standard Deviation in ln(k): 1.0724628112272296"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.0724628112272296""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.0724628112272296 +""", +) + +entry( + index = 7, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", + kinetics = ArrheniusBM(A=(4.42102e-08,'s^-1'), n=6.02684, w0=(798000,'J/mol'), E0=(100291,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04644471083794055, var=26.35201393188678, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R + Total Standard Deviation in ln(k): 10.407844939707589"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R +Total Standard Deviation in ln(k): 10.407844939707589""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R +Total Standard Deviation in ln(k): 10.407844939707589 +""", +) + +entry( + index = 8, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.59297e-14,'s^-1'), n=7.69658, w0=(798000,'J/mol'), E0=(100978,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008127373484941138, var=0.13233644987650478, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.749704609952026"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.749704609952026""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.749704609952026 +""", +) + +entry( + index = 9, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2857.3,'s^-1'), n=2.79065, w0=(782000,'J/mol'), E0=(88663.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.015825826525184e-07, var=0.0007766175206250726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.05586817935319939"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939 +""", +) + +entry( + index = 10, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(8.00037e+12,'s^-1'), n=0.391734, w0=(798000,'J/mol'), E0=(115905,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.63498e-12,'s^-1'), n=7.20509, w0=(798000,'J/mol'), E0=(105249,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(2.13103e-12,'s^-1'), n=7.21352, w0=(798000,'J/mol'), E0=(101137,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(6.18181e-12,'s^-1'), n=7.01339, w0=(798000,'J/mol'), E0=(99403.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(3.52889e-15,'s^-1'), n=8.14889, w0=(798000,'J/mol'), E0=(98709.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0060049628157933235, var=0.37717516496187486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C + Total Standard Deviation in ln(k): 1.246287639507079"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.246287639507079""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.246287639507079 +""", +) + +entry( + index = 15, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(7.43586e-13,'s^-1'), n=7.42108, w0=(798000,'J/mol'), E0=(102563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004210953566892827, var=0.20127748890718947, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 0.9099838245929136"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 0.9099838245929136""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 0.9099838245929136 +""", +) + +entry( + index = 16, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(85014.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(103171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", + kinetics = ArrheniusBM(A=(9.26244e-13,'s^-1'), n=7.34559, w0=(798000,'J/mol'), E0=(102159,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(6.99061e-13,'s^-1'), n=7.44526, w0=(798000,'J/mol'), E0=(102738,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004731463438640534, var=0.28391442034031983, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O + Total Standard Deviation in ln(k): 1.0800835278451721"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.0800835278451721""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.0800835278451721 +""", +) + +entry( + index = 20, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", + kinetics = ArrheniusBM(A=(2.42473e-12,'s^-1'), n=7.26154, w0=(798000,'J/mol'), E0=(100991,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010131706773348554, var=0.27551282913717107, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N + Total Standard Deviation in ln(k): 1.0548173841742803"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N +Total Standard Deviation in ln(k): 1.0548173841742803""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N +Total Standard Deviation in ln(k): 1.0548173841742803 +""", +) + +entry( + index = 21, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", + kinetics = ArrheniusBM(A=(1.40253e-13,'s^-1'), n=7.701, w0=(798000,'J/mol'), E0=(107078,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", + kinetics = ArrheniusBM(A=(4.47903e-12,'s^-1'), n=7.22226, w0=(798000,'J/mol'), E0=(102310,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", + kinetics = ArrheniusBM(A=(1.70268e-12,'s^-1'), n=7.27027, w0=(798000,'J/mol'), E0=(100050,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Ketoenol/training/dictionary.txt b/input/kinetics/families/Ketoenol/training/dictionary.txt index 704b9a2e87..32ed26d741 100644 --- a/input/kinetics/families/Ketoenol/training/dictionary.txt +++ b/input/kinetics/families/Ketoenol/training/dictionary.txt @@ -106,3 +106,259 @@ C3H6OS-2 10 H u0 p0 c0 {4,S} 11 *4 H u0 p0 c0 {1,S} +C2H4N2O2 +1 *3 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {4,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-2 +1 *3 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {10,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-3 +1 *3 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 *1 N u0 p1 c0 {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-4 +1 *3 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 *1 N u0 p1 c0 {5,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {4,S} + +C2H4N2O2-5 +1 *3 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-6 +1 O u0 p2 c0 {5,D} +2 *3 O u0 p2 c0 {6,D} +3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-7 +1 O u0 p2 c0 {5,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {8,S} +3 *1 N u0 p1 c0 {5,D} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O2-8 +1 O u0 p2 c0 {5,S} {6,S} +2 *3 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {5,S} {8,S} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H3NO +1 *3 O u0 p2 c0 {3,S} {7,S} +2 *1 N u0 p1 c0 {3,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} + +C3H3NO-2 +1 *3 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +C3H6N2O +1 *3 O u0 p2 c0 {6,S} {11,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} + +C3H6N2O-2 +1 *3 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +C2H5N3O +1 *3 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 *1 N u0 p1 c0 {5,D} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C2H5N3O-2 +1 *3 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 *1 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 *4 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C2H3NO2 +1 *3 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 *4 H u0 p0 c0 {1,S} + +C2H3NO2-2 +1 *3 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 *4 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H4N2O2-9 +1 *3 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O2-10 +1 *3 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {1,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O +1 *3 O u0 p2 c0 {5,S} {9,S} +2 *1 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {1,S} + +C2H4N2O-2 +1 *3 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CH4N2O +1 *3 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {4,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +CH4N2O-2 +1 *3 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Ketoenol/training/reactions.py b/input/kinetics/families/Ketoenol/training/reactions.py index c92b9b9959..ac79d82b5c 100644 --- a/input/kinetics/families/Ketoenol/training/reactions.py +++ b/input/kinetics/families/Ketoenol/training/reactions.py @@ -84,3 +84,191 @@ Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H """, ) + +entry( + index = 6, + label = "C2H4N2O2 <=> C2H4N2O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.00037e+12,'s^-1'), n=0.391734, Ea=(94.5149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18377, dn = +|- 0.0223855, dEa = +|- 0.115431 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001084 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 7, + label = "C2H4N2O2-3 <=> C2H4N2O2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.26244e-13,'s^-1'), n=7.34559, Ea=(70.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 109.399, dn = +|- 0.62298, dEa = +|- 3.21241 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001085 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 8, + label = "C2H4N2O2-5 <=> C2H4N2O2-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63498e-12,'s^-1'), n=7.20509, Ea=(79.6963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 110.489, dn = +|- 0.624295, dEa = +|- 3.21919 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001089 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 9, + label = "C2H4N2O2-7 <=> C2H4N2O2-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.40253e-13,'s^-1'), n=7.701, Ea=(72.7924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 138.963, dn = +|- 0.65472, dEa = +|- 3.37608 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001691 <=> r001691 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 10, + label = "C3H3NO <=> C3H3NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.48602e-15,'s^-1'), n=8.00071, Ea=(73.8737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 162.648, dn = +|- 0.675603, dEa = +|- 3.48376 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003183 <=> r003183 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 11, + label = "C3H6N2O <=> C3H6N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.47903e-12,'s^-1'), n=7.22226, Ea=(73.9821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 103.905, dn = +|- 0.616142, dEa = +|- 3.17715 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003454 <=> r003454 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 12, + label = "C2H5N3O <=> C2H5N3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.70268e-12,'s^-1'), n=7.27027, Ea=(68.0463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 100.019, dn = +|- 0.611086, dEa = +|- 3.15108 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004749 <=> r004749 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 13, + label = "C2H3NO2 <=> C2H3NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.18181e-12,'s^-1'), n=7.01339, Ea=(72.1949,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 88.831, dn = +|- 0.595345, dEa = +|- 3.06991 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005032 <=> r005032 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 14, + label = "C2H4N2O2-9 <=> C2H4N2O2-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.24517e-15,'s^-1'), n=8.2595, Ea=(75.0964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 203.941, dn = +|- 0.705623, dEa = +|- 3.63856 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005432 <=> r005432 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 15, + label = "C2H4N2O <=> C2H4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.13103e-12,'s^-1'), n=7.21352, Ea=(75.026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 104.624, dn = +|- 0.617057, dEa = +|- 3.18187 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005588 <=> r005588 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 16, + label = "CH4N2O <=> CH4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.67535e-10,'s^-1'), n=6.6431, Ea=(72.3053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 68.373, dn = +|- 0.560612, dEa = +|- 2.89081 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005826 <=> r005826 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + From 8fcb504cf76dfdd4497f1c1eff25169628394264 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Fri, 26 Nov 2021 16:15:05 -0500 Subject: [PATCH 4/8] Update reaction family pdf with ketoenol image --- families/rmg_reaction_families.pdf | Bin 426181 -> 429260 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf index fc99c8d34169c6315bdfbe92b8341d3323b5203b..397d478d4eac4753adcb952eb7aee740d8b8c2c8 100644 GIT binary patch delta 74979 zcmeFYQ;=o-*6vwp+pM&0+qO|@+gxeewr$(CZL`vum6@l${hjWJb7H^eqN6+dW?!tU z8L{SyxyJALk7vyB4EtkGrDMmDq(&KoumLznEZ485eCt=+WHTf_B`$<3DIhEpL6=7& zY|1BkZ)w;l*EGPBQ82}BKW=y$BT0GugDNHP+x27$9;8_Wlr*Hl$zuKRgH@q8EP_}e z6S1~(w|#mddb?u`Nzbq7q)RisHLU@vW5Z!ROMpl; zsM>2agk4377(TgzR7lPUP*A%d73iu%p>l(cu$!MGQ?J`_68YZ1fQbn(^ZfCLZQLI5 z)=p6too!%OzU#dsr2RPklJi_Tx%)D4L$sIw%P@WS0?bA-uClr@rg`9du^_M*pUOCdtU 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z*HWA58bIyd4eNfh4&jPjP!UX<)Y_>DE_2YUj)mK9Og#}xn64uTtlNPjTVfRa8Y%gTT0h-MCNO*NcqE$8XCo2+o^u<*QN)_`6(PzTVp6jSPmE zw}Ou;(_8GHDvg^huG@lEHTU_n%cUA|o(yz>|80x@c>d>5um5{u-E`L7LFv(yE}o=_2|3$?bTC`OrQN_kNk^|kECO_t(X7O&NzXMSuu7}=gVy=6I4=n zRS>pa$_27;#+#7rt* z_wu8j&h{-*YTiZ5?wV;Y5L$L1#Pi(L$N+HdFyTp2C#$J}aF*)N3`U z^4!|DHT>%ZuG~qN_H$3#RbBO=zUHEpA?(5n#K=@}Nn%k+MNw)Rmx+ Date: Sat, 27 Nov 2021 14:46:58 -0500 Subject: [PATCH 5/8] Update reaction family for 1,3 sigmatropic rearrangement R!H ensures this family does not overlap with the new ketoenol template Also remove the previous ketoenol training reactions that were previously merged into this template --- .../1,3_sigmatropic_rearrangement/groups.py | 7 +- .../training/dictionary.txt | 761 ------------------ .../training/reactions.py | 566 ------------- 3 files changed, 6 insertions(+), 1328 deletions(-) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index 1068593574..56daac76fe 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -4,6 +4,11 @@ name = "1,3_sigmatropic_rearrangement/groups" shortDesc = "" longDesc = """ +20211127: The 1,3_sigmatropic_rearrangement family was too generalized and did a poor job of estimating ketoenol +reactions that matched the root node. Thus, this family was broken up into two families: +1) ketoenol tautomerization reactions +2) 1,3 sigmatropic rearrangement (this file) + 20211010: The ketoenol family was generalized to accept R!H rather than previously only accepting O or S. The family name was also updated to 1,3_sigmatropic_rearrangement to reflect the newly extended reaction template. @@ -43,7 +48,7 @@ 1 *2 R!H u0 {2,S} {3,D} 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +4 *4 R!H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt index 010101eec2..e5976b62ed 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt @@ -1,111 +1,3 @@ -C2H4O -1 *3 O u0 p2 c0 {2,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *4 H u0 p0 c0 {1,S} - -C2H4O-2 -1 *3 O u0 p2 c0 {3,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C4H8O -1 *3 O u0 p2 c0 {4,S} {13,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -5 *1 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *4 H u0 p0 c0 {1,S} - -C4H8O-2 -1 *3 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *4 H u0 p0 c0 {4,S} - -CH2OS -1 *1 S u0 p2 c0 {3,D} -2 *3 O u0 p2 c0 {3,S} {5,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 *4 H u0 p0 c0 {2,S} - -CH2OS-2 -1 *1 S u0 p2 c0 {3,S} {5,S} -2 *3 O u0 p2 c0 {3,D} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 *4 H u0 p0 c0 {1,S} - -C2H4OS -1 *1 S u0 p2 c0 {4,D} -2 *3 O u0 p2 c0 {4,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {2,S} - -C2H4OS-2 -1 *1 S u0 p2 c0 {4,S} {8,S} -2 *3 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {1,S} - -C3H6OS -1 *1 S u0 p2 c0 {5,D} -2 *3 O u0 p2 c0 {5,S} {11,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *4 H u0 p0 c0 {2,S} - -C3H6OS-2 -1 *1 S u0 p2 c0 {5,S} {11,S} -2 *3 O u0 p2 c0 {5,D} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *4 H u0 p0 c0 {1,S} - C3H6O 1 *3 O u0 p2 c0 {2,S} {3,S} 2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} @@ -129,656 +21,3 @@ C3H6O-2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} - -C2H4N2O2 -1 *3 O u0 p2 c0 {5,S} {10,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {5,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {4,S} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 *4 H u0 p0 c0 {1,S} - -C2H4N2O2-2 -1 *3 O u0 p2 c0 {5,D} -2 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {10,S} -7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} - -C2H4N2O2-3 -1 *3 O u0 p2 c0 {5,S} {9,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 *1 N u0 p1 c0 {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {3,S} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-4 -1 *3 O u0 p2 c0 {5,D} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 *1 N u0 p1 c0 {5,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-5 -1 *3 O u0 p2 c0 {6,S} {10,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {8,S} {9,S} -4 *1 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {2,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *4 H u0 p0 c0 {1,S} - -C2H4N2O2-6 -1 O u0 p2 c0 {5,D} -2 *3 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {9,S} {10,S} -5 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,D} {3,S} {8,S} -7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-7 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,S} {8,S} -3 *1 N u0 p1 c0 {5,D} {10,S} -4 N u0 p1 c0 {6,D} {9,S} -5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} - -C2H4N2O2-8 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {5,S} {8,S} {9,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C2H2N2O -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *1 N u0 p1 c0 {3,S} {4,D} -3 N u0 p1 c0 {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {2,D} {6,S} -5 *4 C u0 p0 c0 {1,S} {3,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -C2H2N2O-2 -1 *3 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} -3 N u0 p1 c0 {2,S} {4,D} -4 *4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -C3H3NO -1 *3 O u0 p2 c0 {3,S} {6,S} -2 *1 N u0 p1 c0 {3,D} {7,S} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} -6 *4 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} - -C3H3NO-2 -1 *3 O u0 p2 c0 {3,D} -2 *1 N u0 p1 c0 {3,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} - -C3H6N2O -1 *3 O u0 p2 c0 {6,S} {11,S} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *4 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} - -C3H6N2O-2 -1 *3 O u0 p2 c0 {6,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *4 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} - -C2H5N3O -1 *3 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 *1 N u0 p1 c0 {5,D} {11,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} - -C2H5N3O-2 -1 *3 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 *1 N u0 p1 c0 {5,S} {9,S} {10,S} -4 N u0 p1 c0 {6,D} {11,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C2H3NO2 -1 *3 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {4,D} {5,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} -5 C u0 p0 c0 {2,D} {3,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 *4 H u0 p0 c0 {1,S} - -C2H3NO2-2 -1 *3 O u0 p2 c0 {4,D} -2 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -5 C u0 p0 c0 {2,D} {3,S} {8,S} -6 *4 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} - 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-C3H4N2-2 -1 *1 N u0 p1 c0 {3,S} {4,S} {5,S} -2 *3 N u0 p1 c0 {5,D} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} - -C2H5N3O-3 -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {10,S} {11,S} -3 *3 N u0 p1 c0 {6,S} {8,S} {9,S} -4 *1 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *2 C u0 p0 c0 {3,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} - -C2H5N3O-4 -1 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -3 N u0 p1 c0 {5,S} {9,S} {10,S} -4 *3 N u0 p1 c0 {6,D} {11,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 *2 C u0 p0 c0 {2,S} {4,D} {8,S} -7 *4 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C2H4N2O-5 -1 O u0 p2 c0 {5,D} -2 *3 N u0 p1 c0 {4,S} {7,S} {8,S} -3 *1 N u0 p1 c0 {4,D} {5,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {6,S} -5 C u0 p0 c0 {1,D} {3,S} {9,S} -6 H u0 p0 c0 {4,S} -7 *4 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} - -C2H4N2O-6 -1 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *3 N u0 p1 c0 {4,D} {9,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {7,S} -5 C u0 p0 c0 {1,D} {2,S} {8,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {3,S} - -C3H3N3O -1 O u0 p3 c-1 {5,S} -2 *3 N u0 p1 c0 {3,S} {5,S} {8,S} -3 N u0 p1 c0 {2,S} {6,D} -4 *1 N u0 p0 c+1 {5,D} {7,D} -5 *2 C u0 p0 c0 {1,S} {2,S} {4,D} -6 C u0 p0 c0 {3,D} {7,S} {9,S} -7 C u0 p0 c0 {4,D} {6,S} {10,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} - -C3H3N3O-2 -1 O u0 p3 c-1 {6,S} -2 *1 N u0 p0 c+1 {5,D} {6,S} {8,S} -3 *3 N u0 p1 c0 {4,S} {6,D} -4 N u0 p1 c0 {3,S} {7,D} -5 C u0 p0 c0 {2,D} {7,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -7 C u0 p0 c0 {4,D} {5,S} {10,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {7,S} - -C4H3N3 -1 *3 N u0 p1 c0 {4,S} {5,S} {9,S} -2 *1 N u0 p1 c0 {4,D} {6,S} -3 N u0 p1 c0 {7,T} -4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {8,S} -6 C u0 p0 c0 {2,S} {5,D} {10,S} -7 C u0 p0 c0 {3,T} {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} - -C4H3N3-2 -1 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -2 *3 N u0 p1 c0 {6,D} {10,S} -3 N u0 p1 c0 {7,T} -4 *4 C u0 p0 c0 {1,S} {5,D} {8,S} -5 C u0 p0 c0 {1,S} {4,D} {9,S} -6 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -7 C u0 p0 c0 {3,T} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} - -C4H4N2O-3 -1 O u0 p2 c0 {6,D} -2 *3 N u0 p1 c0 {4,S} {7,S} {10,S} -3 *1 N u0 p1 c0 {6,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {6,S} {8,S} -6 C u0 p0 c0 {1,D} {3,S} {5,S} -7 *2 C u0 p0 c0 {2,S} {3,D} {11,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {4,S} -10 *4 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {7,S} - -C4H4N2O-4 -1 O u0 p2 c0 {4,D} -2 *1 N u0 p1 c0 {4,S} {7,S} {9,S} -3 *3 N u0 p1 c0 {6,S} {7,D} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {8,S} -6 C u0 p0 c0 {3,S} {5,D} {10,S} -7 *2 C u0 p0 c0 {2,S} {3,D} {11,S} -8 H u0 p0 c0 {5,S} -9 *4 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C6H6O -1 *1 O u0 p2 c0 {3,D} -2 *3 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,S} {7,D} {11,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {12,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} - -C6H6O-2 -1 *1 O u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {9,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {11,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 *4 H u0 p0 c0 {1,S} - -C6H6O-3 -1 O u0 p2 c0 {3,D} -2 *3 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {2,S} {5,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,S} {7,D} {11,S} -6 *1 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {12,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} - -C6H6O-4 -1 O u0 p2 c0 {7,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 *4 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} -13 H u0 p0 c0 {6,S} - diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py index 271ea9a065..6ede0d2a71 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py @@ -9,84 +9,6 @@ """ entry( index = 0, - label = "C2H4O <=> C2H4O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(100000,'s^-1'), n=2, Ea=(209.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), - rank = 0, - shortDesc = """A. G. Vandeputte, general rate""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O -""", -) - -entry( - index = 1, - label = "C4H8O <=> C4H8O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), - rank = 10, - shortDesc = """A. G. Vandeputte, CBS-QB3, HO""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H -""", -) - -entry( - index = 2, - label = "C2H4O <=> C2H4O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), - rank = 10, - shortDesc = """A. G. Vandeputte, BMK/cbsb7, HO""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H -""", -) - -entry( - index = 3, - label = "CH2OS <=> CH2OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(52,'s^-1'), n=3.26, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H -""", -) - -entry( - index = 4, - label = "C2H4OS <=> C2H4OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H -""", -) - -entry( - index = 5, - label = "C3H6OS <=> C3H6OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(87.5,'s^-1'), n=3.23, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H -""", -) - -entry( - index = 6, label = "C3H6O <=> C3H6O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(351.456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), @@ -100,496 +22,8 @@ """, ) -entry( - index = 7, - label = "C2H4N2O2 <=> C2H4N2O2-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.00067e+12,'s^-1'), n=0.391729, Ea=(94.5147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18377, dn = +|- 0.0223852, dEa = +|- 0.11543 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001084 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) -entry( - index = 8, - label = "C2H4N2O2-3 <=> C2H4N2O2-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.07407e-11,'s^-1'), n=6.82872, Ea=(71.4835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 77.9277, dn = +|- 0.577969, dEa = +|- 2.98031 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001085 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) -entry( - index = 9, - label = "C2H4N2O2-5 <=> C2H4N2O2-6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.20077e-11,'s^-1'), n=7.05311, Ea=(80.7907,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 97.3371, dn = +|- 0.607479, dEa = +|- 3.13248 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001089 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 10, - label = "C2H4N2O2-7 <=> C2H4N2O2-8", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.21561e-15,'s^-1'), n=8.08717, Ea=(70.5685,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 173.347, dn = +|- 0.684056, dEa = +|- 3.52735 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001691 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 11, - label = "C2H2N2O <=> C2H2N2O-2", - degeneracy = 2.0, - kinetics = Arrhenius(A=(2.47167e+11,'s^-1'), n=1.27308, Ea=(321.43,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45225, dn = +|- 0.0495084, dEa = +|- 0.255291 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn002774 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 12, - label = "C3H3NO <=> C3H3NO-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.48602e-15,'s^-1'), n=8.00071, Ea=(73.8737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 162.648, dn = +|- 0.675603, dEa = +|- 3.48376 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn003183 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 13, - label = "C3H6N2O <=> C3H6N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38421e-12,'s^-1'), n=7.22006, Ea=(74.0025,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 104.123, dn = +|- 0.616422, dEa = +|- 3.17859 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn003454 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 14, - label = "C2H5N3O <=> C2H5N3O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61654e-11,'s^-1'), n=6.78703, Ea=(67.979,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 72.1251, dn = +|- 0.567701, dEa = +|- 2.92736 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004749 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) -entry( - index = 15, - label = "C2H3NO2 <=> C2H3NO2-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.29627e-12,'s^-1'), n=7.28519, Ea=(72.1644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 108.246, dn = +|- 0.621573, dEa = +|- 3.20516 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005032 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) -entry( - index = 16, - label = "C2H4N2O2-9 <=> C2H4N2O2-10", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24517e-15,'s^-1'), n=8.2595, Ea=(75.0964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 203.941, dn = +|- 0.705623, dEa = +|- 3.63856 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005432 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 17, - label = "C2H4N2O <=> C2H4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.35011e-13,'s^-1'), n=7.36802, Ea=(73.0838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 115.182, dn = +|- 0.629815, dEa = +|- 3.24765 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005588 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 18, - label = "CH4N2O <=> CH4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56778e-11,'s^-1'), n=7.05561, Ea=(68.9016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 84.7858, dn = +|- 0.589161, dEa = +|- 3.03802 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005826 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 19, - label = "C2H4N2O2-11 <=> C2H4N2O2-12", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.88124e+11,'s^-1'), n=0.620515, Ea=(129.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21005, dn = +|- 0.0252993, dEa = +|- 0.130456 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001086 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 20, - label = "C2H4N2O2-13 <=> C2H4N2O2-14", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93892e+11,'s^-1'), n=0.308436, Ea=(89.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09084, dn = +|- 0.0115367, dEa = +|- 0.0594892 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001088 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 21, - label = "C2H3NO2-3 <=> C2H3NO2-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.38956e+11,'s^-1'), n=0.419065, Ea=(103.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11238, dn = +|- 0.0141314, dEa = +|- 0.0728687 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001958 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 22, - label = "C2H2N2O-3 <=> C2H2N2O-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.0435e+11,'s^-1'), n=1.01704, Ea=(242.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32691, dn = +|- 0.0375319, dEa = +|- 0.193534 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004202 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 23, - label = "C2H3NO2-3 <=> C2H3NO2-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65585e+11,'s^-1'), n=0.379761, Ea=(99.6869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1015, dn = +|- 0.0128273, dEa = +|- 0.0661441 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005036 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 24, - label = "C2H4N2O-3 <=> C2H4N2O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(9.71203e+09,'s^-1'), n=0.739985, Ea=(158.599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21759, dn = +|- 0.0261233, dEa = +|- 0.134705 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005593 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 25, - label = "C3H3NO-3 <=> C3H3NO-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6259e+11,'s^-1'), n=1.19107, Ea=(359.894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39462, dn = +|- 0.0441353, dEa = +|- 0.227585 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005763 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 26, - label = "C4H4N2O <=> C4H4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1761e+10,'s^-1'), n=0.996245, Ea=(380.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.27748, dn = +|- 0.0324947, dEa = +|- 0.16756 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn011506 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 27, - label = "C2H3N3 <=> C2H3N3-2", - degeneracy = 2.0, - kinetics = Arrhenius(A=(1.23088e+11,'s^-1'), n=1.34775, Ea=(406.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46535, dn = +|- 0.0507003, dEa = +|- 0.261437 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001235 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 28, - label = "C3H4N2 <=> C3H4N2-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.47516e+11,'s^-1'), n=1.23379, Ea=(439.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38946, dn = +|- 0.0436439, dEa = +|- 0.225051 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004142 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 29, - label = "C2H5N3O-3 <=> C2H5N3O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(1.01304e-16,'s^-1'), n=8.61669, Ea=(114.54,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 296.321, dn = +|- 0.755198, dEa = +|- 3.89419 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004745 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 30, - label = "C2H4N2O-5 <=> C2H4N2O-6", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.89557e-17,'s^-1'), n=8.5088, Ea=(97.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 269.436, dn = +|- 0.742577, dEa = +|- 3.82912 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005598 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 31, - label = "C3H3N3O <=> C3H3N3O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.30649e-17,'s^-1'), n=8.88181, Ea=(236.408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 656.605, dn = +|- 0.860771, dEa = +|- 4.43858 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn006539 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 32, - label = "C4H3N3 <=> C4H3N3-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.04679e+11,'s^-1'), n=1.26667, Ea=(446.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39754, dn = +|- 0.0444136, dEa = +|- 0.22902 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn007269 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 33, - label = "C4H4N2O-3 <=> C4H4N2O-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13351e+10,'s^-1'), n=1.04551, Ea=(299.951,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25002, dn = +|- 0.0296107, dEa = +|- 0.152688 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn009176 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 34, - label = "C6H6O <=> C6H6O-2", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.24e+09,'s^-1'), n=0.863, Ea=(213.802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 5, - shortDesc = """Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703.""", - longDesc = -""" -Training reaction from kinetics library: 2003_Zhu_et_al -Calculated by Zhu et al. -opt, freq: B3LYP/6-31G(d,p) -sp: CBS-QB3 -Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703. -""", -) - -entry( - index = 35, - label = "C6H6O-3 <=> C6H6O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.77e+08,'s^-1'), n=1.289, Ea=(439.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 5, - shortDesc = """Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703.""", - longDesc = -""" -Training reaction from kinetics library: 2003_Zhu_et_al -Calculated by Zhu et al. -opt, freq: B3LYP/6-31G(d,p) -sp: CBS-QB3 -Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703. -""", -) From d3a74ee616abc9487c2a44b08676e93a274f6c2c Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Wed, 8 Dec 2021 20:42:01 -0500 Subject: [PATCH 6/8] 1,3 sigmatropic rearrangement: add training reactions + refit rate tree --- .../1,3_sigmatropic_rearrangement/groups.py | 1536 +++-------------- .../1,3_sigmatropic_rearrangement/rules.py | 1484 +++------------- .../training/dictionary.txt | 239 +++ .../training/reactions.py | 182 ++ 4 files changed, 891 insertions(+), 2550 deletions(-) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index 56daac76fe..dd9b538c8f 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -38,8 +38,6 @@ ['FORM_BOND', '*4', 1, '*1'], ]) -boundaryAtoms = ["*2", "*3"] - entry( index = 0, label = "Root", @@ -55,1504 +53,514 @@ entry( index = 1, - label = "Root_1R!H-inRing", + label = "Root_Ext-2R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} 3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +4 *4 R!H u0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 2, - label = "Root_1R!H-inRing_4R->N", + label = "Root_Ext-2R!H-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} 3 *1 R!H u0 {1,D} -4 *4 N u0 {2,S} +4 *4 R!H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "Root_1R!H-inRing_N-4R->N", + label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 R!H u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} +5 C u0 {2,S} """, kinetics = None, ) entry( index = 5, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,S} +3 *1 N u0 r0 {1,D} +4 *4 C u0 r1 {2,S} +5 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 6, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 [C,H] u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 r1 {2,S} +5 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 7, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R", + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 [C,H] u0 {2,S} -5 C ux r1 {3,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 N u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C", + label = "Root_Ext-2R!H-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,S} -4 *4 [C,H] u0 {2,S} -5 [P,Si,F,I,Br,Cl,O,S,N] u0 r1 {3,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} +5 N ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing", + label = "Root_Ext-2R!H-R_N-5R!H->C_3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 N ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O", + label = "Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} +5 N ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R", + label = "Root_1R!H-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 R!H u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R!H u0 {2,S} """, kinetics = None, ) entry( index = 12, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN", + label = "Root_1R!H-inRing_2R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,S} -3 *1 R!H u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 13, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N", group = """ 1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} {5,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,S} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 14, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 r1 {1,S} {4,S} {5,S} -3 *1 C u0 r1 {1,D} -4 *4 H u0 {2,S} -5 C ux r1 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,S} -3 *1 [O,N] u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,[S,D,T,B,Q]} +5 C ux r1 {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 r1 {1,S} {4,S} {5,S} -3 *1 [O,N] u0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 r1 {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} """, kinetics = None, ) entry( index = 17, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C", + label = "Root_1R!H-inRing_2R!H->N_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N", group = """ 1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 N u0 r1 {1,D} {6,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 R!H ux r1 {2,S} -6 C ux r1 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -7 R!H ux {6,[S,D,T,B,Q]} -8 R!H ux {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R!H u0 {2,S} """, kinetics = None, ) entry( index = 19, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 N u0 r1 {1,D} -4 *4 H u0 {2,S} -5 R!H ux r1 {2,S} -6 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 20, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 r1 {1,S} {4,S} {5,[B,D,T,Q]} -3 *1 R!H u0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 r1 {2,[B,D,T,Q]} +1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 C u0 {4,D} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} """, kinetics = None, ) entry( index = 22, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 C u0 {4,D} -6 C u0 {1,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} """, kinetics = None, ) entry( index = 23, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O", + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C u0 r1 {4,D} -6 C u0 {1,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 N u0 r1 {2,S} """, kinetics = None, ) entry( index = 24, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", + label = "Root_N-1R!H-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C u0 r1 {4,D} -6 C u0 {1,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 25, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,O,S,N] u0 r1 {4,D} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 26, - label = "Root_N-1R!H-inRing", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_N-1R!H-inRing_2R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} +2 *3 N u0 {1,S} {4,S} 3 *1 O u0 {1,D} -4 *4 R u0 {2,S} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 28, - label = "Root_N-1R!H-inRing_2R!H->C_4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 r0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} +5 O u0 r0 {4,D} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 30, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 C u0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 r0 {2,S} {5,D} +5 N ux {4,D} """, kinetics = None, ) entry( index = 31, - label = "Root_N-1R!H-inRing_N-2R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S,N] u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 32, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 R u0 {2,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 N u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 33, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 C u0 r0 {1,D} -4 *4 C u0 r0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 N u0 r0 {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 O u0 {4,D} """, kinetics = None, ) entry( index = 35, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 O u0 r0 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 36, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S,N] u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 N u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 [C,H] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 O ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 42, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R", + label = "Root_N-1R!H-inRing_2R!H->C", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r0 {2,S} {5,D} {6,[S,D,T,B,Q]} -5 O ux r0 {4,D} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 43, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 O ux {4,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 44, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 45, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 46, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,D} -""", - kinetics = None, -) - -entry( - index = 47, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C ux r1 {4,D} +2 *3 C u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( - index = 48, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 N ux r1 {4,D} -""", - kinetics = None, -) - -entry( - index = 49, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 50, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 C u0 {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 51, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r1 {2,S} {5,[S,D,T,B,Q]} -5 C u0 r1 {4,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 52, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 N ux r1 {4,D} -""", - kinetics = None, -) - -entry( - index = 53, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,D} -""", - kinetics = None, -) - -entry( - index = 54, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 56, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} {5,S} -3 *1 [O,S,N] u0 r0 {1,D} -4 *4 H u0 {2,S} -5 C u0 r0 {2,S} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 57, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 59, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 60, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 61, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,D} -6 N u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 62, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,D} -6 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 63, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 64, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 65, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 66, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} -6 R!H ux {5,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 68, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 69, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 [O,N] ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 70, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} -6 C ux {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 71, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 O ux r0 {1,[S,D,T,B,Q]} {6,S} -6 C ux r0 {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 72, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 N ux r0 {1,[S,D,T,B,Q]} {6,S} -6 C ux r0 {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 73, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 {1,S} {6,S} -6 C u0 {5,S} {7,D} -7 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {6,D} -""", - kinetics = None, -) - -entry( - index = 74, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,[B,D,T,Q]} -6 R!H u0 {5,[B,D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 75, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 76, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S] u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 77, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 {2,S} -5 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 79, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 80, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S", + index = 37, + label = "Root_N-1R!H-inRing_N-2R!H->C", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S] u0 {1,S} {4,S} -3 *1 [O,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 83, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {6,[S,D,T,B,Q]} -4 *4 R u0 {2,S} -5 R!H u0 {1,S} -6 R!H ux {3,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 84, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 85, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r0 {2,S} -5 N u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 86, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 87, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 88, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 N u0 {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 89, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N u0 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 90, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 91, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 N u0 r0 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 92, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [O,C] ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 93, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [O,C] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 O ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 96, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 97, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 98, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 N u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 99, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 100, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 O ux {4,D} -""", - kinetics = None, -) - -entry( - index = 101, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} -5 O ux {4,D} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 102, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] u0 r0 {4,D} -""", - kinetics = None, -) - -entry( - index = 103, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 104, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 105, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 {2,S} -5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} +2 *3 [N,O] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) @@ -1560,111 +568,43 @@ tree( """ L1: Root + L2: Root_Ext-2R!H-R + L3: Root_Ext-2R!H-R_5R!H->C + L4: Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R + L4: Root_Ext-2R!H-R_5R!H->C_4R!H->C + L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N + L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N + L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->C + L3: Root_Ext-2R!H-R_N-5R!H->C + L4: Root_Ext-2R!H-R_N-5R!H->C_3R!H->N + L4: Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N L2: Root_1R!H-inRing - L3: Root_1R!H-inRing_4R->N - L3: Root_1R!H-inRing_N-4R->N - L4: Root_1R!H-inRing_N-4R->N_2R!H->O - L5: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing - L6: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C - L7: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R - L6: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C - L5: Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing - L4: Root_1R!H-inRing_N-4R->N_N-2R!H->O - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C - L9: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R - L9: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + L3: Root_1R!H-inRing_2R!H->N + L4: Root_1R!H-inRing_2R!H->N_3R!H->N + L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C + L6: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R + L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C + L4: Root_1R!H-inRing_2R!H->N_N-3R!H->N + L3: Root_1R!H-inRing_N-2R!H->N + L4: Root_1R!H-inRing_N-2R!H->N_4R!H->C + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C + L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->C L2: Root_N-1R!H-inRing + L3: Root_N-1R!H-inRing_Ext-4R!H-R + L4: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N + L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O + L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R + L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R + L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O + L4: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N + L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N + L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R + L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N + L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R L3: Root_N-1R!H-inRing_2R!H->C - L4: Root_N-1R!H-inRing_2R!H->C_4R->C - L4: Root_N-1R!H-inRing_2R!H->C_N-4R->C - L5: Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R L3: Root_N-1R!H-inRing_N-2R!H->C - L4: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C - L5: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C - L5: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C - L6: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R - L4: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C - L5: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R - L5: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N - L13: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing - L13: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R """ ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py index bd93510975..f5b656ba26 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py @@ -9,1589 +9,569 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(5.36025e-75,'s^-1'), n=26.0114, w0=(735278,'J/mol'), E0=(-18847.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0014814239980872, var=102.87700592211432, Tref=1000.0, N=72, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 72 training reactions at node Root - Total Standard Deviation in ln(k): 22.849972614810042"""), + kinetics = ArrheniusBM(A=(3.11403e+20,'s^-1'), n=-1.91643, w0=(671167,'J/mol'), E0=(227910,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2489853322397734, var=103.35155747037187, Tref=1000.0, N=24, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 24 training reactions at node Root + Total Standard Deviation in ln(k): 21.006122624958927"""), rank = 11, - shortDesc = """BM rule fitted to 72 training reactions at node Root -Total Standard Deviation in ln(k): 22.849972614810042""", + shortDesc = """BM rule fitted to 24 training reactions at node Root +Total Standard Deviation in ln(k): 21.006122624958927""", longDesc = """ -BM rule fitted to 72 training reactions at node Root -Total Standard Deviation in ln(k): 22.849972614810042 +BM rule fitted to 24 training reactions at node Root +Total Standard Deviation in ln(k): 21.006122624958927 """, ) entry( index = 2, - label = "Root_1R!H-inRing", - kinetics = ArrheniusBM(A=(1.37447e+24,'s^-1'), n=-2.86863, w0=(682344,'J/mol'), E0=(346122,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24783434109764116, var=169.16650822293855, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H-inRing - Total Standard Deviation in ln(k): 26.697090843880112"""), + label = "Root_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.26563e-22,'s^-1'), n=10.0023, w0=(636417,'J/mol'), E0=(45254.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4448894413899516, var=25.919851613271362, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R + Total Standard Deviation in ln(k): 13.836790993424374"""), rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 26.697090843880112""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 13.836790993424374""", longDesc = """ -BM rule fitted to 16 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 26.697090843880112 +BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 13.836790993424374 """, ) entry( index = 3, - label = "Root_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(3.50759e-62,'s^-1'), n=22.1275, w0=(750402,'J/mol'), E0=(-20429.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8800459367924431, var=31.676078103554833, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing - Total Standard Deviation in ln(k): 13.494121433083981"""), + label = "Root_1R!H-inRing", + kinetics = ArrheniusBM(A=(1.047e+66,'s^-1'), n=-14.5812, w0=(654062,'J/mol'), E0=(401059,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5126184551256572, var=267.3876986170645, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 36.58196427792415"""), rank = 11, - shortDesc = """BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 13.494121433083981""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 36.58196427792415""", longDesc = """ -BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 13.494121433083981 +BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 36.58196427792415 """, ) entry( index = 4, - label = "Root_1R!H-inRing_4R->N", - kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(135903,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_4R->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(1.42921e+12,'s^-1'), n=0.272588, w0=(705700,'J/mol'), E0=(162073,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0169552558958688, var=18.84203515518181, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 8.744637519563351"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 8.744637519563351""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 8.744637519563351 """, ) entry( index = 5, - label = "Root_1R!H-inRing_N-4R->N", - kinetics = ArrheniusBM(A=(1.68103e+23,'s^-1'), n=-2.61902, w0=(690533,'J/mol'), E0=(358178,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24185951672063075, var=131.1729658832691, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N - Total Standard Deviation in ln(k): 23.56807183139528"""), + label = "Root_Ext-2R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.95709e-15,'s^-1'), n=7.94274, w0=(624125,'J/mol'), E0=(36543.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8896120741680805, var=1.6673814255816741, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C + Total Standard Deviation in ln(k): 4.823862973780159"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N -Total Standard Deviation in ln(k): 23.56807183139528""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C +Total Standard Deviation in ln(k): 4.823862973780159""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N -Total Standard Deviation in ln(k): 23.56807183139528 +BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C +Total Standard Deviation in ln(k): 4.823862973780159 """, ) entry( index = 6, - label = "Root_N-1R!H-inRing_2R!H->C", - kinetics = ArrheniusBM(A=(0.00280882,'s^-1'), n=4.73143, w0=(762750,'J/mol'), E0=(254186,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0682640946252418, var=221.53427713373026, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C - Total Standard Deviation in ln(k): 30.01005001707717"""), + label = "Root_Ext-2R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(5.29289e-37,'s^-1'), n=14.1215, w0=(661000,'J/mol'), E0=(16586.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.725930562005685, var=31.20912802912534, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 33.12392731476194"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C -Total Standard Deviation in ln(k): 30.01005001707717""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 33.12392731476194""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C -Total Standard Deviation in ln(k): 30.01005001707717 +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 33.12392731476194 """, ) entry( index = 7, - label = "Root_N-1R!H-inRing_N-2R!H->C", - kinetics = ArrheniusBM(A=(2.69879e-62,'s^-1'), n=22.1571, w0=(749452,'J/mol'), E0=(-20749.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9531070000081657, var=31.327014816049115, Tref=1000.0, N=52, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C - Total Standard Deviation in ln(k): 13.615351929384866"""), + label = "Root_1R!H-inRing_2R!H->N", + kinetics = ArrheniusBM(A=(4.83039e+87,'s^-1'), n=-20.7641, w0=(638000,'J/mol'), E0=(482767,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.129184246830301, var=422.90828088074545, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N + Total Standard Deviation in ln(k): 51.60167822215132"""), rank = 11, - shortDesc = """BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C -Total Standard Deviation in ln(k): 13.615351929384866""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N +Total Standard Deviation in ln(k): 51.60167822215132""", longDesc = """ -BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C -Total Standard Deviation in ln(k): 13.615351929384866 +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N +Total Standard Deviation in ln(k): 51.60167822215132 """, ) entry( index = 8, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O", - kinetics = ArrheniusBM(A=(3.40031e+71,'s^-1'), n=-16.7831, w0=(726125,'J/mol'), E0=(408378,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8901812474716291, var=376.0091735555458, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O - Total Standard Deviation in ln(k): 41.1103659239092"""), + label = "Root_1R!H-inRing_N-2R!H->N", + kinetics = ArrheniusBM(A=(3.57104e+57,'s^-1'), n=-12.1805, w0=(670125,'J/mol'), E0=(355647,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.427142357120706, var=535.1560083290228, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N + Total Standard Deviation in ln(k): 49.96220180328063"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O -Total Standard Deviation in ln(k): 41.1103659239092""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N +Total Standard Deviation in ln(k): 49.96220180328063""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O -Total Standard Deviation in ln(k): 41.1103659239092 +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N +Total Standard Deviation in ln(k): 49.96220180328063 """, ) entry( index = 9, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O", - kinetics = ArrheniusBM(A=(863.216,'s^-1'), n=3.33558, w0=(677591,'J/mol'), E0=(334456,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08380078001030873, var=94.54296239857095, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O',), comment="""BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O - Total Standard Deviation in ln(k): 19.703236486659"""), + label = "Root_N-1R!H-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.17409e+12,'s^-1'), n=0.297212, w0=(707000,'J/mol'), E0=(161155,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025396941674194665, var=16.021570096630306, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 8.088155191452177"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O -Total Standard Deviation in ln(k): 19.703236486659""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.088155191452177""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O -Total Standard Deviation in ln(k): 19.703236486659 +BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.088155191452177 """, ) entry( index = 10, - label = "Root_N-1R!H-inRing_2R!H->C_4R->C", - kinetics = ArrheniusBM(A=(0.00257114,'s^-1'), n=4.34785, w0=(700500,'J/mol'), E0=(369438,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C + label = "Root_N-1R!H-inRing_2R!H->C", + kinetics = ArrheniusBM(A=(0.0196531,'s^-1'), n=4.11861, w0=(700500,'J/mol'), E0=(370385,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C", - kinetics = ArrheniusBM(A=(256.099,'s^-1'), n=3.36485, w0=(783500,'J/mol'), E0=(223926,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005508982678508988, var=4.333596933699633, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C - Total Standard Deviation in ln(k): 4.187157440959891"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 4.187157440959891""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 4.187157440959891 -""", -) - -entry( - index = 12, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C", - kinetics = ArrheniusBM(A=(0.0954007,'s^-1'), n=3.97882, w0=(762750,'J/mol'), E0=(250868,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05104117971660031, var=160.05464641490252, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C - Total Standard Deviation in ln(k): 25.490690006267023"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C -Total Standard Deviation in ln(k): 25.490690006267023""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C -Total Standard Deviation in ln(k): 25.490690006267023 -""", -) - -entry( - index = 13, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C", - kinetics = ArrheniusBM(A=(1.19221e-62,'s^-1'), n=22.2718, w0=(748344,'J/mol'), E0=(-21081.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9949489040724094, var=31.03257203316843, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C',), comment="""BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C - Total Standard Deviation in ln(k): 13.66762655979622"""), - rank = 11, - shortDesc = """BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C -Total Standard Deviation in ln(k): 13.66762655979622""", - longDesc = -""" -BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C -Total Standard Deviation in ln(k): 13.66762655979622 -""", -) - -entry( - index = 14, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing", - kinetics = ArrheniusBM(A=(2.70002e+39,'s^-1'), n=-7.1515, w0=(732500,'J/mol'), E0=(288782,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24763149641243207, var=87.79679561687634, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing - Total Standard Deviation in ln(k): 19.40654619814221"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing -Total Standard Deviation in ln(k): 19.40654619814221""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing -Total Standard Deviation in ln(k): 19.40654619814221 -""", -) - -entry( - index = 15, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(405481,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing + label = "Root_N-1R!H-inRing_N-2R!H->C", + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(383041,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 16, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R", - kinetics = ArrheniusBM(A=(6.42898e-133,'s^-1'), n=43.0224, w0=(700214,'J/mol'), E0=(42887.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.3589376793601295, var=69.21003957276957, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R - Total Standard Deviation in ln(k): 22.604885725751753"""), - rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R -Total Standard Deviation in ln(k): 22.604885725751753""", - longDesc = -""" -BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R -Total Standard Deviation in ln(k): 22.604885725751753 -""", -) - -entry( - index = 17, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C", - kinetics = ArrheniusBM(A=(3.18179e+39,'s^-1'), n=-7.17225, w0=(645667,'J/mol'), E0=(415609,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.42262730356938655, var=78.72060767182978, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C - Total Standard Deviation in ln(k): 18.84881634829919"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C -Total Standard Deviation in ln(k): 18.84881634829919""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C -Total Standard Deviation in ln(k): 18.84881634829919 -""", -) - -entry( - index = 18, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + index = 12, + label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(7.98007e+11,'s^-1'), n=0.338845, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 19, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(28.6641,'s^-1'), n=3.55793, w0=(783500,'J/mol'), E0=(211066,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 13, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", + kinetics = ArrheniusBM(A=(1.5457e-15,'s^-1'), n=7.99283, w0=(661000,'J/mol'), E0=(66100,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.92545895214582, var=0.05532539280288581, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C + Total Standard Deviation in ln(k): 20.384754211192494"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 20.384754211192494""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 20.384754211192494 """, ) entry( - index = 20, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C", - kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C + index = 14, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(7.5809e+11,'s^-1'), n=0.263048, w0=(559500,'J/mol'), E0=(131897,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 21, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C", - kinetics = ArrheniusBM(A=(635.413,'s^-1'), n=2.83859, w0=(783500,'J/mol'), E0=(219488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012207818220425905, var=12.527101437509526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C - Total Standard Deviation in ln(k): 7.098555561663242"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C -Total Standard Deviation in ln(k): 7.098555561663242""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C -Total Standard Deviation in ln(k): 7.098555561663242 -""", -) - -entry( - index = 22, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N", - kinetics = ArrheniusBM(A=(3.76721e-56,'s^-1'), n=20.4354, w0=(727519,'J/mol'), E0=(-33116.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.8731427039737816, var=23.68673873026742, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N',), comment="""BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N - Total Standard Deviation in ln(k): 19.488364241519903"""), - rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N -Total Standard Deviation in ln(k): 19.488364241519903""", - longDesc = -""" -BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N -Total Standard Deviation in ln(k): 19.488364241519903 -""", -) - -entry( - index = 23, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N", - kinetics = ArrheniusBM(A=(1.90425e-05,'s^-1'), n=5.18692, w0=(772955,'J/mol'), E0=(109729,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013830948589540256, var=7.224049258643255, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N - Total Standard Deviation in ln(k): 5.422996178518286"""), - rank = 11, - shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N -Total Standard Deviation in ln(k): 5.422996178518286""", - longDesc = -""" -BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N -Total Standard Deviation in ln(k): 5.422996178518286 -""", -) - -entry( - index = 24, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.32322e+24,'s^-1'), n=-2.81453, w0=(745250,'J/mol'), E0=(282167,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.4915944114598476, var=57.075019008093854, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C - Total Standard Deviation in ln(k): 21.40566214731623"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 21.40566214731623""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 21.40566214731623 -""", -) - -entry( - index = 25, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C + index = 15, + label = "Root_Ext-2R!H-R_N-5R!H->C_3R!H->N", + kinetics = ArrheniusBM(A=(3.90941e+10,'s^-1'), n=0.721594, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 26, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN", - kinetics = ArrheniusBM(A=(3.35262e-129,'s^-1'), n=41.9454, w0=(700917,'J/mol'), E0=(51012.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.36255197685948554, var=131.25054790841853, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN - Total Standard Deviation in ln(k): 23.8781081550003"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN -Total Standard Deviation in ln(k): 23.8781081550003""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN -Total Standard Deviation in ln(k): 23.8781081550003 -""", -) - -entry( - index = 27, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN", - kinetics = ArrheniusBM(A=(8.16507e-20,'s^-1'), n=9.4016, w0=(696000,'J/mol'), E0=(345895,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN + index = 16, + label = "Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N", + kinetics = ArrheniusBM(A=(9.08391e+10,'s^-1'), n=0.559605, w0=(707000,'J/mol'), E0=(197781,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 28, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.15835e+39,'s^-1'), n=-7.08112, w0=(661000,'J/mol'), E0=(428856,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10039660117628249, var=202.96872295848286, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 28.81313043246121"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 28.81313043246121""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 28.81313043246121 -""", -) - -entry( - index = 29, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 17, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N", + kinetics = ArrheniusBM(A=(2.5627e-25,'s^-1'), n=11.532, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0471320207033354, var=37.83890763345716, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N + Total Standard Deviation in ln(k): 14.96277963690898"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N +Total Standard Deviation in ln(k): 14.96277963690898""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N +Total Standard Deviation in ln(k): 14.96277963690898 """, ) entry( - index = 30, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N", - kinetics = ArrheniusBM(A=(3.81632e+14,'s^-1'), n=-0.222789, w0=(559500,'J/mol'), E0=(147442,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N + index = 18, + label = "Root_1R!H-inRing_2R!H->N_N-3R!H->N", + kinetics = ArrheniusBM(A=(1.5373e+10,'s^-1'), n=1.12018, w0=(707000,'J/mol'), E0=(429584,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 31, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N", - kinetics = ArrheniusBM(A=(1.64685e-57,'s^-1'), n=20.836, w0=(734240,'J/mol'), E0=(-47104.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.7709993395862518, var=15.19742260456597, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N - Total Standard Deviation in ln(k): 17.29010623737784"""), - rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N -Total Standard Deviation in ln(k): 17.29010623737784""", - longDesc = -""" -BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N -Total Standard Deviation in ln(k): 17.29010623737784 -""", -) - -entry( - index = 32, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S", - kinetics = ArrheniusBM(A=(2628.85,'s^-1'), n=2.78353, w0=(782000,'J/mol'), E0=(89057.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004857179637508415, var=0.25064116944332687, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S - Total Standard Deviation in ln(k): 1.0158560594211685"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S -Total Standard Deviation in ln(k): 1.0158560594211685""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S -Total Standard Deviation in ln(k): 1.0158560594211685 -""", -) - -entry( - index = 33, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S", - kinetics = ArrheniusBM(A=(0.000221028,'s^-1'), n=4.87215, w0=(771526,'J/mol'), E0=(113206,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013507450818510233, var=6.7138360241038875, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S - Total Standard Deviation in ln(k): 5.19787713242361"""), + index = 19, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", + kinetics = ArrheniusBM(A=(4.83275e+67,'s^-1'), n=-15.104, w0=(707000,'J/mol'), E0=(416393,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5423715033712326, var=749.7290753599457, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C + Total Standard Deviation in ln(k): 58.76731938407889"""), rank = 11, - shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S -Total Standard Deviation in ln(k): 5.19787713242361""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C +Total Standard Deviation in ln(k): 58.76731938407889""", longDesc = """ -BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S -Total Standard Deviation in ln(k): 5.19787713242361 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C +Total Standard Deviation in ln(k): 58.76731938407889 """, ) entry( - index = 34, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(6.5268e+11,'s^-1'), n=0.396329, w0=(783500,'J/mol'), E0=(259654,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R + index = 20, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(124536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 35, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C", - kinetics = ArrheniusBM(A=(7.49767e+07,'s^-1'), n=1.48437, w0=(667000,'J/mol'), E0=(433271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.470728631562516e-15, var=0.07135570365739116, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C - Total Standard Deviation in ln(k): 0.5355146250198273"""), + index = 21, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", + kinetics = ArrheniusBM(A=(4.6152e+12,'s^-1'), n=0.237708, w0=(707000,'J/mol'), E0=(162124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.026486858660185405, var=26.778014476754585, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N + Total Standard Deviation in ln(k): 10.44054826608419"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C -Total Standard Deviation in ln(k): 0.5355146250198273""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 10.44054826608419""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C -Total Standard Deviation in ln(k): 0.5355146250198273 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 10.44054826608419 """, ) entry( - index = 36, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C", - kinetics = ArrheniusBM(A=(3.70867e-134,'s^-1'), n=43.4476, w0=(717875,'J/mol'), E0=(-5808.39,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.620428518091382, var=89.65743457902248, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C - Total Standard Deviation in ln(k): 25.56634853630231"""), + index = 22, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", + kinetics = ArrheniusBM(A=(2.94384e+11,'s^-1'), n=0.35852, w0=(707000,'J/mol'), E0=(160169,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.016746619657169413, var=20.83377532884782, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N + Total Standard Deviation in ln(k): 9.19249586318171"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C -Total Standard Deviation in ln(k): 25.56634853630231""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 9.19249586318171""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C -Total Standard Deviation in ln(k): 25.56634853630231 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 9.19249586318171 """, ) entry( - index = 37, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O", - kinetics = ArrheniusBM(A=(1.37586e+09,'s^-1'), n=1.6158, w0=(707000,'J/mol'), E0=(400010,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O + index = 23, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", + kinetics = ArrheniusBM(A=(1.00046e+12,'s^-1'), n=0.355217, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 38, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", - kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(331277,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + index = 24, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", + kinetics = ArrheniusBM(A=(7.58556e+11,'s^-1'), n=0.301396, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 39, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C", - kinetics = ArrheniusBM(A=(8.63142e-63,'s^-1'), n=22.5022, w0=(679400,'J/mol'), E0=(-40826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2635762441282121, var=50.24514974463436, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C - Total Standard Deviation in ln(k): 14.87257854479527"""), - rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C -Total Standard Deviation in ln(k): 14.87257854479527""", - longDesc = -""" -BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C -Total Standard Deviation in ln(k): 14.87257854479527 -""", -) - -entry( - index = 40, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C", - kinetics = ArrheniusBM(A=(4.13471e-05,'s^-1'), n=5.26861, w0=(770800,'J/mol'), E0=(119544,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12046792272150078, var=8.981422953803811, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C - Total Standard Deviation in ln(k): 6.310678239436273"""), - rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C -Total Standard Deviation in ln(k): 6.310678239436273""", - longDesc = -""" -BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C -Total Standard Deviation in ln(k): 6.310678239436273 -""", -) - -entry( - index = 41, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(4909.53,'s^-1'), n=2.71698, w0=(782000,'J/mol'), E0=(88826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.003776812860711284"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284 -""", -) - -entry( - index = 42, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O", - kinetics = ArrheniusBM(A=(0.00132983,'s^-1'), n=4.6492, w0=(769562,'J/mol'), E0=(116133,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011878464585718973, var=6.628325949021129, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O - Total Standard Deviation in ln(k): 5.1911431859520585"""), - rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O -Total Standard Deviation in ln(k): 5.1911431859520585""", - longDesc = -""" -BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O -Total Standard Deviation in ln(k): 5.1911431859520585 -""", -) - -entry( - index = 43, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O", - kinetics = ArrheniusBM(A=(1.85399,'s^-1'), n=3.49715, w0=(782000,'J/mol'), E0=(83909.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004050044991505004, var=0.10935763999388207, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O - Total Standard Deviation in ln(k): 0.6731271817713865"""), + index = 25, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.08157e-17,'s^-1'), n=9.35044, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.803854354883043, var=0.32490167187561364, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C + Total Standard Deviation in ln(k): 20.75037619267036"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O -Total Standard Deviation in ln(k): 0.6731271817713865""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C +Total Standard Deviation in ln(k): 20.75037619267036""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O -Total Standard Deviation in ln(k): 0.6731271817713865 +BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C +Total Standard Deviation in ln(k): 20.75037619267036 """, ) entry( - index = 44, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(3.885e+08,'s^-1'), n=1.289, w0=(667000,'J/mol'), E0=(434967,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R + index = 26, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 45, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C", - kinetics = ArrheniusBM(A=(3.62e+09,'s^-1'), n=0.863, w0=(783500,'J/mol'), E0=(255551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C + index = 27, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(430709,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 46, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C", - kinetics = ArrheniusBM(A=(1.11641e-135,'s^-1'), n=43.925, w0=(696000,'J/mol'), E0=(-144.585,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.08213559833397, var=88.30888828234897, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C - Total Standard Deviation in ln(k): 26.583117941329068"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C -Total Standard Deviation in ln(k): 26.583117941329068""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C -Total Standard Deviation in ln(k): 26.583117941329068 -""", -) - -entry( - index = 47, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O", - kinetics = ArrheniusBM(A=(8.23714e+08,'s^-1'), n=1.51542, w0=(707000,'J/mol'), E0=(132752,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014265471420943657, var=4.066288247412202, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O - Total Standard Deviation in ln(k): 4.078399128613921"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O -Total Standard Deviation in ln(k): 4.078399128613921""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O -Total Standard Deviation in ln(k): 4.078399128613921 -""", -) - -entry( - index = 48, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(2.2591e-07,'s^-1'), n=6.06556, w0=(661000,'J/mol'), E0=(221850,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8641639367273353, var=85.7131359414688, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O - Total Standard Deviation in ln(k): 20.731381982288035"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O -Total Standard Deviation in ln(k): 20.731381982288035""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O -Total Standard Deviation in ln(k): 20.731381982288035 -""", -) - -entry( - index = 49, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R", - kinetics = ArrheniusBM(A=(25.6378,'s^-1'), n=3.66551, w0=(764000,'J/mol'), E0=(129088,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15106182521201603, var=19.940213171909487, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R - Total Standard Deviation in ln(k): 9.331589722744125"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R -Total Standard Deviation in ln(k): 9.331589722744125""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R -Total Standard Deviation in ln(k): 9.331589722744125 -""", -) - -entry( - index = 50, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.10704e-11,'s^-1'), n=7.19062, w0=(798000,'J/mol'), E0=(103605,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026122774708554834, var=1.7134819836096122, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 2.6898340818415187"""), - rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.6898340818415187""", - longDesc = -""" -BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.6898340818415187 -""", -) - -entry( - index = 51, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(5.0652e-17,'s^-1'), n=8.61669, w0=(696000,'J/mol'), E0=(114142,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + index = 28, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 52, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + index = 29, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.23586e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(191263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 53, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(0.000164309,'s^-1'), n=4.97161, w0=(787889,'J/mol'), E0=(112114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.051526042577798054, var=4.08971979394378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 4.183649319777569"""), - rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 4.183649319777569""", - longDesc = -""" -BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 4.183649319777569 -""", -) - -entry( - index = 54, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R", - kinetics = ArrheniusBM(A=(4.74194e-14,'s^-1'), n=7.69802, w0=(798000,'J/mol'), E0=(92033.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012749512289493472, var=0.8377613591004845, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R - Total Standard Deviation in ln(k): 1.8669540248408663"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R -Total Standard Deviation in ln(k): 1.8669540248408663""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R -Total Standard Deviation in ln(k): 1.8669540248408663 -""", -) - -entry( - index = 55, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O", - kinetics = ArrheniusBM(A=(1.50087e+11,'s^-1'), n=0.45162, w0=(707000,'J/mol'), E0=(137659,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008012511677798886, var=3.4768369970791304, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O - Total Standard Deviation in ln(k): 3.7582167842883063"""), + index = 30, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", + kinetics = ArrheniusBM(A=(1.4157e+13,'s^-1'), n=0.116469, w0=(707000,'J/mol'), E0=(150200,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.024797229953593753, var=12.258043364057169, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O + Total Standard Deviation in ln(k): 7.08118053561588"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O -Total Standard Deviation in ln(k): 3.7582167842883063""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O +Total Standard Deviation in ln(k): 7.08118053561588""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O -Total Standard Deviation in ln(k): 3.7582167842883063 +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O +Total Standard Deviation in ln(k): 7.08118053561588 """, ) entry( - index = 56, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(4.85602e+09,'s^-1'), n=0.739985, w0=(707000,'J/mol'), E0=(193742,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O + index = 31, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", + kinetics = ArrheniusBM(A=(2.30252e+10,'s^-1'), n=0.837267, w0=(707000,'J/mol'), E0=(195266,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 57, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.82438,'s^-1'), n=3.5005, w0=(782000,'J/mol'), E0=(83092.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.0095089610383627e-06, var=0.12475859351858236, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.7081011849094191"""), + index = 32, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", + kinetics = ArrheniusBM(A=(1.50036e+10,'s^-1'), n=0.759237, w0=(707000,'J/mol'), E0=(181473,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0031826932391024877, var=21.29156289472698, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N + Total Standard Deviation in ln(k): 9.258401991518488"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.7081011849094191""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N +Total Standard Deviation in ln(k): 9.258401991518488""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.7081011849094191 +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N +Total Standard Deviation in ln(k): 9.258401991518488 """, ) entry( - index = 58, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(3.13351e+10,'s^-1'), n=1.04551, w0=(696000,'J/mol'), E0=(308088,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 33, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", + kinetics = ArrheniusBM(A=(8.99356e+09,'s^-1'), n=0.762386, w0=(707000,'J/mol'), E0=(131558,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0013555408842965467, var=1.8883622591608438, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N + Total Standard Deviation in ln(k): 2.758266593399976"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 2.758266593399976""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 2.758266593399976 """, ) entry( - index = 59, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.30649e-17,'s^-1'), n=8.88181, w0=(696000,'J/mol'), E0=(351768,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R + index = 34, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 60, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R", - kinetics = ArrheniusBM(A=(7.46723e+09,'s^-1'), n=1.26362, w0=(707000,'J/mol'), E0=(155669,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R + index = 35, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.88231e+11,'s^-1'), n=0.661449, w0=(707000,'J/mol'), E0=(168563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 61, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(7.10378e+09,'s^-1'), n=1.08011, w0=(707000,'J/mol'), E0=(118314,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R + index = 36, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.57015e+11,'s^-1'), n=0.576299, w0=(707000,'J/mol'), E0=(133711,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 62, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing", - kinetics = ArrheniusBM(A=(1.31843e+16,'s^-1'), n=-0.594645, w0=(651800,'J/mol'), E0=(283810,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06834214918355454, var=83.03772135212918, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing - Total Standard Deviation in ln(k): 18.439869496605795"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing -Total Standard Deviation in ln(k): 18.439869496605795""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing -Total Standard Deviation in ln(k): 18.439869496605795 -""", -) - -entry( - index = 63, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing", - kinetics = ArrheniusBM(A=(6.3785e+07,'s^-1'), n=1.39836, w0=(707000,'J/mol'), E0=(187989,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing + index = 37, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.10312e+11,'s^-1'), n=0.507696, w0=(707000,'J/mol'), E0=(169853,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 64, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.08866e+12,'s^-1'), n=0.904623, w0=(798000,'J/mol'), E0=(128315,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 65, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(2.8372e-11,'s^-1'), n=7.16536, w0=(747000,'J/mol'), E0=(112893,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008977972048432677, var=25.44819571736246, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 10.135685333227709"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 10.135685333227709""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 10.135685333227709 -""", -) - -entry( - index = 66, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O", - kinetics = ArrheniusBM(A=(2.61055e-12,'s^-1'), n=7.38016, w0=(798000,'J/mol'), E0=(97626.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012281183960210522, var=4.719030378538201, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O - Total Standard Deviation in ln(k): 4.385809279805604"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O -Total Standard Deviation in ln(k): 4.385809279805604""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O -Total Standard Deviation in ln(k): 4.385809279805604 -""", -) - -entry( - index = 67, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O", - kinetics = ArrheniusBM(A=(5.99955e-18,'s^-1'), n=8.92667, w0=(696000,'J/mol'), E0=(104007,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 68, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.83426e-12,'s^-1'), n=7.39498, w0=(798000,'J/mol'), E0=(101379,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01931713628791539, var=2.0216086590715365, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 2.89893371093887"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.89893371093887""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.89893371093887 -""", -) - -entry( - index = 69, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R", - kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 70, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", - kinetics = ArrheniusBM(A=(6.91728e-07,'s^-1'), n=5.62342, w0=(779800,'J/mol'), E0=(106545,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006515153720890275, var=0.8806591803136841, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N - Total Standard Deviation in ln(k): 1.897682153588295"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 1.897682153588295""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 1.897682153588295 -""", -) - -entry( - index = 71, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", - kinetics = ArrheniusBM(A=(8.46061e-15,'s^-1'), n=7.98481, w0=(798000,'J/mol'), E0=(96853.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00263383782615601, var=0.4396759609029318, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N - Total Standard Deviation in ln(k): 1.335918740070374"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.335918740070374""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.335918740070374 -""", -) - -entry( - index = 72, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 73, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(90879,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 74, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(101095,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 75, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R", - kinetics = ArrheniusBM(A=(1.88124e+11,'s^-1'), n=0.620515, w0=(707000,'J/mol'), E0=(161496,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 76, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(181.401,'s^-1'), n=2.92819, w0=(782000,'J/mol'), E0=(87394.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 77, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O", - kinetics = ArrheniusBM(A=(1.07004e+24,'s^-1'), n=-2.80801, w0=(707000,'J/mol'), E0=(245324,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06960442888511502, var=70.04500144656065, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O - Total Standard Deviation in ln(k): 16.95309309986816"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O -Total Standard Deviation in ln(k): 16.95309309986816""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O -Total Standard Deviation in ln(k): 16.95309309986816 -""", -) - -entry( - index = 78, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O", - kinetics = ArrheniusBM(A=(5.30991e+18,'s^-1'), n=-1.44644, w0=(615000,'J/mol'), E0=(326412,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10690871308720216, var=25.722674424570492, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O - Total Standard Deviation in ln(k): 10.436135195906743"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O -Total Standard Deviation in ln(k): 10.436135195906743""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O -Total Standard Deviation in ln(k): 10.436135195906743 -""", -) - -entry( - index = 79, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", - kinetics = ArrheniusBM(A=(1.80649e-12,'s^-1'), n=7.52975, w0=(798000,'J/mol'), E0=(96352.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 80, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", - kinetics = ArrheniusBM(A=(3.03331e-17,'s^-1'), n=8.87366, w0=(696000,'J/mol'), E0=(111857,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 81, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(3.31385e-15,'s^-1'), n=8.01833, w0=(798000,'J/mol'), E0=(85225.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 82, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(9.90794e-14,'s^-1'), n=7.92259, w0=(798000,'J/mol'), E0=(95420.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 83, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(2.63375e-12,'s^-1'), n=7.38822, w0=(798000,'J/mol'), E0=(100901,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01164948583439061, var=1.058298597701629, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 2.091614027963185"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 2.091614027963185""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 2.091614027963185 -""", -) - -entry( - index = 84, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(8.72733e-17,'s^-1'), n=8.43216, w0=(798000,'J/mol'), E0=(93995.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 85, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C", - kinetics = ArrheniusBM(A=(1.93892e+11,'s^-1'), n=0.308436, w0=(707000,'J/mol'), E0=(125262,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 86, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C", - kinetics = ArrheniusBM(A=(7.72033e-12,'s^-1'), n=7.13865, w0=(798000,'J/mol'), E0=(101332,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0009406278385854534, var=0.10603351746797161, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C - Total Standard Deviation in ln(k): 0.6551610235432553"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C -Total Standard Deviation in ln(k): 0.6551610235432553""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C -Total Standard Deviation in ln(k): 0.6551610235432553 -""", -) - -entry( - index = 87, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", - kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 88, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O", - kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 89, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O", - kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(97935.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 90, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(9.16767e+14,'s^-1'), n=-0.000952816, w0=(707000,'J/mol'), E0=(259509,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 91, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(3.03918e+16,'s^-1'), n=-0.601612, w0=(707000,'J/mol'), E0=(201180,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 92, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(9.05172e+10,'s^-1'), n=0.89767, w0=(615000,'J/mol'), E0=(329307,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0565073687571566e-14, var=1.80566058771988, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 2.6938601682420895"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.6938601682420895""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.6938601682420895 -""", -) - -entry( - index = 93, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(8.78669e+12,'s^-1'), n=0.204119, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 94, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.69578e-13,'s^-1'), n=7.6981, w0=(798000,'J/mol'), E0=(101157,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006581694381035067, var=2.055466972897255, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R - Total Standard Deviation in ln(k): 2.890705523459266"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.890705523459266""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.890705523459266 -""", -) - -entry( - index = 95, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", - kinetics = ArrheniusBM(A=(1.65175e-13,'s^-1'), n=7.74458, w0=(798000,'J/mol'), E0=(97939.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002146257399877121, var=0.23553441622036883, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N - Total Standard Deviation in ln(k): 0.9783283909230072"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 0.9783283909230072""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 0.9783283909230072 -""", -) - -entry( - index = 96, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.797e-10,'s^-1'), n=6.92374, w0=(798000,'J/mol'), E0=(99729.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 97, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", - kinetics = ArrheniusBM(A=(2.19963e-11,'s^-1'), n=6.98648, w0=(798000,'J/mol'), E0=(100797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006099207969903697, var=0.16754745053310063, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R - Total Standard Deviation in ln(k): 0.8359140406399651"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140406399651""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140406399651 -""", -) - -entry( - index = 98, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.54394e+12,'s^-1'), n=0.452411, w0=(615000,'J/mol'), E0=(338565,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 99, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.835e-16,'s^-1'), n=8.51386, w0=(798000,'J/mol'), E0=(95477.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 100, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(3.77636e-11,'s^-1'), n=7.04941, w0=(798000,'J/mol'), E0=(104855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 101, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", - kinetics = ArrheniusBM(A=(2.33438e-16,'s^-1'), n=8.59067, w0=(798000,'J/mol'), E0=(93265.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 102, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", - kinetics = ArrheniusBM(A=(1.28848e-11,'s^-1'), n=7.11818, w0=(798000,'J/mol'), E0=(96726.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 103, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", - kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 104, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.1358e-11,'s^-1'), n=7.08342, w0=(798000,'J/mol'), E0=(101820,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.774397504036697e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N - Total Standard Deviation in ln(k): 1.1213232657408565"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 1.1213232657408565""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 1.1213232657408565 -""", -) - -entry( - index = 105, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", - kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 106, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", - kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + index = 38, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.85823e+11,'s^-1'), n=0.331305, w0=(707000,'J/mol'), E0=(135901,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt index e5976b62ed..7036b8f476 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt @@ -21,3 +21,242 @@ C3H6O-2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} + +C2H4N2O2 +1 O u0 p2 c0 {5,D} +2 *1 O u0 p2 c0 {6,D} +3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-2 +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *3 N u0 p1 c0 {6,D} {10,S} +5 *4 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O2-3 +1 *1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-4 +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *3 N u0 p1 c0 {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 *4 C u0 p0 c0 {1,S} {2,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} + +C2H3N3 +1 *3 N u0 p1 c0 {4,S} {5,S} {6,S} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +5 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H3N3-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 *3 N u0 p1 c0 {5,D} {8,S} +4 *4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C2H3NO2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +5 *4 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} + +C2H3NO2-2 +1 *3 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +5 *4 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H2N2O +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +5 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2H2N2O-2 +1 *3 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C3H4N2 +1 *3 N u0 p1 c0 {3,S} {5,S} {6,S} +2 *1 N u0 p1 c0 {4,S} {5,D} +3 *4 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C3H4N2-2 +1 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 *3 N u0 p1 c0 {5,D} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +C2H2N2O-3 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *1 N u0 p1 c0 {4,D} {5,S} +3 *4 N u0 p1 c0 {1,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2H2N2O-4 +1 *3 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *4 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2H4N2O +1 *1 O u0 p2 c0 {5,D} +2 *3 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 *4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +C2H4N2O-2 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 *3 N u0 p1 c0 {5,D} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 *4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C3H3NO +1 *3 O u0 p2 c0 {3,S} {5,S} +2 *1 N u0 p1 c0 {4,S} {5,D} +3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C3H3NO-2 +1 *3 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *4 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C4H3N3 +1 *3 N u0 p1 c0 {4,S} {5,S} {9,S} +2 *1 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {7,T} +4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 C u0 p0 c0 {3,T} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} + +C4H3N3-2 +1 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 *3 N u0 p1 c0 {6,D} {10,S} +3 N u0 p1 c0 {7,T} +4 *4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +7 C u0 p0 c0 {3,T} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C4H4N2O +1 *3 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {5,D} {6,S} +3 *1 N u0 p1 c0 {4,D} {11,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *4 C u0 p0 c0 {1,S} {6,D} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} + +C4H4N2O-2 +1 *3 O u0 p2 c0 {4,D} +2 *1 N u0 p1 c0 {4,S} {5,S} {9,S} +3 N u0 p1 c0 {6,D} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +5 *4 C u0 p0 c0 {2,S} {7,D} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {10,S} +7 C u0 p0 c0 {3,S} {5,D} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py index 6ede0d2a71..65509b2d7f 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py @@ -22,8 +22,190 @@ """, ) +entry( + index = 1, + label = "C2H4N2O2 <=> C2H4N2O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.88231e+11,'s^-1'), n=0.661449, Ea=(208.054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1914, dn = +|- 0.0232376, dEa = +|- 0.119825 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r001084 <=> p001086 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 2, + label = "C2H4N2O2-3 <=> C2H4N2O2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.57015e+11,'s^-1'), n=0.576299, Ea=(192.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15438, dn = +|- 0.0190497, dEa = +|- 0.0982302 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r001084 <=> p001088 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 3, + label = "C2H3N3 <=> C2H3N3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.23088e+11,'s^-1'), n=1.34775, Ea=(406.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46535, dn = +|- 0.0507003, dEa = +|- 0.261437 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r001235 <=> p001235 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 4, + label = "C2H3NO2 <=> C2H3NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.38947e+11,'s^-1'), n=0.419069, Ea=(103.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11238, dn = +|- 0.0141317, dEa = +|- 0.0728703 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r001958 <=> p001958 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 5, + label = "C2H2N2O <=> C2H2N2O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.47172e+11,'s^-1'), n=1.27308, Ea=(321.43,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45225, dn = +|- 0.0495083, dEa = +|- 0.25529 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r002774 <=> p002774 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 6, + label = "C3H4N2 <=> C3H4N2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.47516e+11,'s^-1'), n=1.23379, Ea=(439.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38946, dn = +|- 0.0436439, dEa = +|- 0.225051 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r004142 <=> p004142 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) +entry( + index = 7, + label = "C2H2N2O-3 <=> C2H2N2O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.0435e+11,'s^-1'), n=1.01704, Ea=(242.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32691, dn = +|- 0.0375319, dEa = +|- 0.193534 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r004202 <=> p002774 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) +entry( + index = 8, + label = "C2H4N2O <=> C2H4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.30252e+10,'s^-1'), n=0.837267, Ea=(238.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22417, dn = +|- 0.0268381, dEa = +|- 0.138391 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r005588 <=> p005593 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) +entry( + index = 9, + label = "C3H3NO <=> C3H3NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6259e+11,'s^-1'), n=1.19107, Ea=(359.894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39462, dn = +|- 0.0441353, dEa = +|- 0.227585 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r005763 <=> p005763 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) +entry( + index = 10, + label = "C4H3N3 <=> C4H3N3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.04679e+11,'s^-1'), n=1.26667, Ea=(446.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39754, dn = +|- 0.0444136, dEa = +|- 0.22902 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r007269 <=> p007269 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 11, + label = "C4H4N2O <=> C4H4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1761e+10,'s^-1'), n=0.996245, Ea=(380.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.27748, dn = +|- 0.0324947, dEa = +|- 0.16756 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: r011506 <=> p011506 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) From 694a7dc2ccffdee7353b1bc1150fbe8e74184b82 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Fri, 26 Nov 2021 16:13:58 -0500 Subject: [PATCH 7/8] Minor: remove .DS_Store file --- input/kinetics/families/H_Abstraction/.DS_Store | Bin 6148 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 input/kinetics/families/H_Abstraction/.DS_Store diff --git a/input/kinetics/families/H_Abstraction/.DS_Store b/input/kinetics/families/H_Abstraction/.DS_Store deleted file mode 100644 index 0617519d526a58980d2c2ded715c5b034bb8ecc2..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHKI|>3p3{BKx!N$^ZuHX#@(Gz$91wjN^LDYIH&*jm4`5?$@BiP6bByT2@H_N_a zvk?)UU$!%miHJ0CL%CV#o1L5YY>*iR!f{6{d-(3UI<>v(_X*=Ra+Z^9ocrV-j_oe) zeNSYT3Qz$mKn17(75GX4>%FjM9LPuor~nmsDq!D-0ynIQU7&wD5PSpxj*xc4+Gh!1 zu>`Otc7e#iG^oI!YK|BhbmU9c)x<6^=%P7%Xg*nULQ#J@?k`?0S_2uW02O#uU>Mtp z_5UUO!~FkB;*JVXfxl8fM~l^Bj#tXw+Iu*n%D(89eJk%`7>a;(5S$#6?g!M))k=u From c47c48b1b2beb2f7209a73caa3880c1bf26130f1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 9 Dec 2021 11:09:59 -0500 Subject: [PATCH 8/8] add `Ketoenol` family to recommended families --- input/kinetics/families/recommended.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index af0d4f4974..0290a839d6 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -57,6 +57,7 @@ '1,2_NH3_elimination', '1,3_NH3_elimination', 'Retroene', + 'Ketoenol', } # Families for pyrolysis of C/H systems