From 7b90618cd3613b0f51ff3142c0f8718ffb4fbf2e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 2 Jun 2023 06:51:17 +0300 Subject: [PATCH] NOT TO BE MERGED !!! - NH3 CBS-QB3 lib NH3 CBS-QB3 --- input/thermo/libraries/NH3_CBS-QB3.py | 5996 +++++++++++++++++++++++++ 1 file changed, 5996 insertions(+) create mode 100644 input/thermo/libraries/NH3_CBS-QB3.py diff --git a/input/thermo/libraries/NH3_CBS-QB3.py b/input/thermo/libraries/NH3_CBS-QB3.py new file mode 100644 index 0000000000..4e7a95cfdc --- /dev/null +++ b/input/thermo/libraries/NH3_CBS-QB3.py @@ -0,0 +1,5996 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Nthermo" +shortDesc = "" +longDesc = """ + +NH3 CBS-QB3 no rotors + +""" +entry( + index = 0, + label = "cNCN", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04557,-0.00287533,1.9366e-05,-2.27367e-08,8.51288e-12,67854,5.04546], Tmin=(10,'K'), Tmax=(854.345,'K')), + NASAPolynomial(coeffs=[2.91086,0.00650525,-4.2459e-06,1.26145e-09,-1.40321e-13,67899.4,9.47234], Tmin=(854.345,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (564.182,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=N': 2, 'N-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.38032800 0.72687300 -0.02763500 +N -0.37505900 -0.66063600 -0.02439700 +N 0.75538700 -0.06623700 0.05203200 +""", +) + +entry( + index = 1, + label = "H3N3O2", + molecule = +""" +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u0 p0 c+1 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93059,0.00433703,9.04433e-05,-1.89972e-07,1.21757e-10,8124.69,10.0299], Tmin=(10,'K'), Tmax=(511.319,'K')), + NASAPolynomial(coeffs=[2.92136,0.0266198,-1.71328e-05,5.31791e-09,-6.33178e-13,8039.82,12.3827], Tmin=(511.319,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (67.5316,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N=O': 1, 'H-N': 3, 'N-O': 1, 'N-N': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.96517900 1.20295000 0.49459300 +N 1.13788800 0.13873600 -0.06741300 +O 2.17519100 -0.48184300 -0.19713600 +N -0.05030800 -0.47680400 -0.58153200 +N 0.09888200 -1.44968300 -1.55536800 +H -0.69290000 0.27004400 -0.82009700 +H 0.36351300 -2.31987300 -1.10838900 +H 0.82201700 -1.20270900 -2.22870900 +""", +) + +entry( + index = 2, + label = "NOON", + molecule = +""" +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88781,0.00776556,0.000103563,-2.75883e-07,2.15745e-10,11741.4,7.69741], Tmin=(10,'K'), Tmax=(445.851,'K')), + NASAPolynomial(coeffs=[4.72759,0.021276,-1.26924e-05,3.81712e-09,-4.52175e-13,11457.4,1.9786], Tmin=(445.851,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.6129,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 4, 'N-O': 2, 'O-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +N 0.95662000 0.17857000 0.25893300 +O 0.81879100 1.31465900 -0.30426700 +O -0.60136500 0.83142300 -1.60707200 +N -0.73727200 -0.39782200 -1.29501000 +H 0.55634900 0.04138700 1.18377600 +H 1.76783000 -0.38739400 0.02230400 +H -0.33637300 -1.10339900 -1.90804500 +H -1.54780900 -0.67457800 -0.74655000 +""", +) + +entry( + index = 3, + label = "s5", + molecule = +""" +1 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91965,0.00597115,0.000102067,-2.77254e-07,2.32493e-10,8184.18,8.57783], Tmin=(10,'K'), Tmax=(392.347,'K')), + NASAPolynomial(coeffs=[3.48618,0.0233564,-1.397e-05,4.14305e-09,-4.80121e-13,8118.4,8.99174], Tmin=(392.347,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.0521,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 4, 'N-O': 3} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.86067700 0.12184100 -1.25366200 +N -1.08462400 0.04120000 -0.01384100 +O 0.64947700 -0.10553400 0.78946100 +N 1.42104600 -0.06643500 -0.26153600 +H -1.37743700 0.88204000 0.48988600 +H -1.46357600 -0.83112700 0.36289800 +H 1.40006600 0.81772300 -0.76970200 +H 1.31572800 -0.85970600 -0.89402100 +""", +) + +entry( + index = 4, + label = "s6", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u0 p0 c+1 {1,S} {4,S} {7,S} {8,S} +3 O u0 p3 c-1 {1,S} +4 O u0 p3 c-1 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67528,0.0361389,-0.000158099,4.10435e-07,-3.56094e-10,13347,8.46976], Tmin=(10,'K'), Tmax=(405.053,'K')), + NASAPolynomial(coeffs=[1.9706,0.0251272,-1.42012e-05,3.87495e-09,-4.1084e-13,13713.6,17.9731], Tmin=(405.053,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (110.961,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 4, 'N-O': 2, 'N-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 1.56205300 1.00628900 0.23812000 +N 0.93892900 -0.07715700 0.01819600 +N -0.93892900 0.07715700 -0.01819600 +O -1.56205300 -1.00628900 -0.23812000 +H 1.01998100 -0.50876800 -0.91786200 +H 0.96276100 -0.81318800 0.74397200 +H -0.96276100 0.81318800 -0.74397200 +H -1.01998100 0.50876800 0.91786200 +""", +) + +entry( + index = 5, + label = "s7", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05858,-0.0054896,5.15549e-05,3.75324e-08,-1.87823e-10,44334,8.0113], Tmin=(10,'K'), Tmax=(293.099,'K')), + NASAPolynomial(coeffs=[0.722908,0.02394,-1.66973e-05,5.44288e-09,-6.66487e-13,44598.6,21.1895], Tmin=(293.099,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (368.621,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'O-O': 1, 'N-O': 2, 'N-N': 1} + +External symmetry: 2, optical isomers: 2 + +Geometry: +N -0.64828200 -0.45493500 0.32333100 +N 0.65286200 -0.47748800 -0.27848800 +O 0.51683800 0.94384500 -0.58759000 +O -0.52634000 0.99076400 0.49454800 +H -1.28664000 -0.53146000 -0.47566800 +H 1.29156300 -0.47072500 0.52386600 +""", +) + +entry( + index = 6, + label = "s8", + molecule = +""" +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06796,-0.0054095,7.39637e-05,-1.12455e-07,5.44012e-11,43496.2,7.96722], Tmin=(10,'K'), Tmax=(659.8,'K')), + NASAPolynomial(coeffs=[1.798,0.0206719,-1.33387e-05,4.05571e-09,-4.68023e-13,43527.6,15.9424], Tmin=(659.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (361.65,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 4, 'H-N': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.05165600 -1.01531700 -0.24638100 +N 0.71328600 -0.00522900 0.60086500 +O 0.03466800 1.02449200 -0.20846100 +N -0.91506100 0.00349900 -0.59815300 +H 1.67717400 0.00939800 0.24582200 +H -1.56172300 -0.01684100 0.20630900 +""", +) + +entry( + index = 7, + label = "s10", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96881,0.00185945,5.459e-05,-1.0199e-07,5.92547e-11,30739.3,8.95425], Tmin=(10,'K'), Tmax=(537.584,'K')), + NASAPolynomial(coeffs=[2.47173,0.0194933,-1.27345e-05,3.97334e-09,-4.73454e-13,30806.5,14.3748], Tmin=(537.584,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (255.569,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-O': 3, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.04811000 1.09390200 -0.08961700 +N -0.51716100 0.01023900 -0.20070900 +N 0.85577100 -0.24039300 -0.27381900 +O 0.50240000 -0.70850800 1.05869200 +H -1.06118000 -0.84858200 -0.33968400 +H 1.26828000 0.69334100 -0.15486300 +""", +) + +entry( + index = 8, + label = "s12", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88282,0.00823972,0.000104984,-2.86859e-07,2.29363e-10,18299.8,9.32842], Tmin=(10,'K'), Tmax=(436.61,'K')), + NASAPolynomial(coeffs=[4.73133,0.0215392,-1.31051e-05,3.99742e-09,-4.76529e-13,18024.8,3.63785], Tmin=(436.61,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (152.145,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'H-N': 3, 'O-O': 1, 'N-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.86122700 0.12484000 1.22990300 +N -0.23957200 0.02959200 0.11577300 +O -1.36645000 -1.28230600 -1.02238600 +O -2.42441100 -1.24262500 -0.12876600 +H -1.60848700 0.80885600 1.10727700 +H 0.56412200 -0.58222400 0.08094800 +H -0.39558200 0.62214100 -0.69224600 +H -2.23390000 -1.95448500 0.49921500 +""", +) + +entry( + index = 9, + label = "s13", + molecule = +""" +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} +3 N u0 p2 c-1 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95915,0.00257126,6.40976e-05,-1.31125e-07,8.39258e-11,15697.9,7.8921], Tmin=(10,'K'), Tmax=(498.824,'K')), + NASAPolynomial(coeffs=[2.93266,0.0192097,-1.12165e-05,3.31857e-09,-3.87796e-13,15695.7,11.082], Tmin=(498.824,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (130.508,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'H-N': 3, 'N-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 1.13668000 -0.52713500 -0.22772300 +N 0.23480800 0.39286900 -0.11407300 +O -1.48673000 -0.01585500 0.12920300 +H 1.37556600 -0.82202500 0.72199600 +H 0.03642200 0.88826400 -0.97638800 +H 0.16706900 0.99211600 0.70960600 +H -1.46374600 -0.90825100 -0.24307500 +""", +) + +entry( + index = 10, + label = "s14", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86199,0.0124664,4.85451e-05,-1.90092e-07,1.96842e-10,40719,10.4711], Tmin=(10,'K'), Tmax=(343.638,'K')), + NASAPolynomial(coeffs=[4.2541,0.0170488,-1.13825e-05,3.62523e-09,-4.39285e-13,40638,8.21249], Tmin=(343.638,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (338.569,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'O-O': 1, 'N-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.89976800 0.17681800 0.25782600 +N 0.37363900 -0.14842300 -0.04970400 +O 0.59638000 0.69597300 -1.26400700 +O 1.68731900 0.32029500 -1.84853700 +H -1.29442800 -0.47269900 0.92632100 +H -1.50806200 0.41569700 -0.52392400 +""", +) + +entry( + index = 11, + label = "s18", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 N u1 p2 c-1 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06091,-0.00488583,5.50371e-05,-8.36091e-08,4.12864e-11,56561.4,7.85238], Tmin=(10,'K'), Tmax=(629.88,'K')), + NASAPolynomial(coeffs=[2.15023,0.0146056,-8.90186e-06,2.60937e-09,-2.94455e-13,56656.1,15.0285], Tmin=(629.88,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (470.28,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-N': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 1.16094400 0.66405600 -0.06759300 +N -0.04091600 -0.09117500 0.00962700 +O -1.02512300 0.83381400 -0.09214200 +H -0.05019500 -0.61442200 0.90470600 +H -0.04533600 -0.79181900 -0.75464900 +""", +) + +entry( + index = 12, + label = "s19", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97615,0.00158994,4.28551e-05,-9.34212e-08,6.45685e-11,32202.6,7.63843], Tmin=(10,'K'), Tmax=(451.19,'K')), + NASAPolynomial(coeffs=[3.25438,0.0123427,-7.36771e-06,2.17427e-09,-2.5065e-13,32223.4,10.055], Tmin=(451.19,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (267.744,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'N-N': 1, 'H-N': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N -0.48699800 -0.06496300 0.47034600 +N 0.60116700 -0.64576000 -0.15511800 +O 1.31758400 -0.19898300 -1.05290500 +H -0.20511000 0.79212000 0.94428600 +H -1.22664400 0.11758600 -0.20661000 +""", +) + +entry( + index = 13, + label = "s20", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +2 N u0 p2 c-1 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84278,0.0192199,-1.09135e-05,2.8829e-09,-2.70363e-13,42822.3,9.18736], Tmin=(10,'K'), Tmax=(1693.59,'K')), + NASAPolynomial(coeffs=[10.0809,0.00686071,-2.06996e-06,2.29489e-10,-8.72236e-16,40368.8,-25.1997], Tmin=(1693.59,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (356.021,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 3, 'O-O': 1, 'N-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.48576700 0.55579300 0.60680900 +N -0.82319400 -0.03933200 0.26970600 +O 1.27597300 -0.19011700 -0.32596300 +O 2.54566600 0.13051100 -0.26283500 +H -0.86737300 -1.05530800 0.43996700 +H -1.48914300 0.42382300 0.88571100 +H -1.10826900 0.12454000 -0.70754900 +""", +) + +entry( + index = 14, + label = "s23", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p2 c-1 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97629,0.00137538,3.69074e-05,-6.72824e-08,3.78857e-11,16217,6.36576], Tmin=(10,'K'), Tmax=(566.341,'K')), + NASAPolynomial(coeffs=[3.06992,0.0131163,-8.33109e-06,2.61671e-09,-3.18248e-13,16234,9.46719], Tmin=(566.341,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (134.825,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N=N': 1, 'N-O': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N -0.92477600 0.86280100 -0.61810300 +N -0.50535500 -0.04960100 -0.04275900 +O 0.96313900 -0.34913000 0.33266800 +H -0.95353100 -0.88530000 0.36754400 +H 1.42052300 0.42122900 -0.03935100 +""", +) + +entry( + index = 15, + label = "s24", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u1 p1 c0 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04434,-0.0038467,6.49818e-05,-1.05473e-07,5.35787e-11,55815.4,9.23424], Tmin=(10,'K'), Tmax=(644.136,'K')), + NASAPolynomial(coeffs=[2.78507,0.0164518,-1.13464e-05,3.60015e-09,-4.27326e-13,55718.7,12.7461], Tmin=(644.136,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (464.071,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'O-O': 1, 'N-O': 2, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.40628800 -0.97514600 0.06599900 +N 0.58368200 -0.05069700 0.40602400 +O -0.25413100 1.06196400 0.01569500 +O -1.29101300 0.06232400 -0.22972200 +H 1.36775000 -0.09844600 -0.25799500 +""", +) + +entry( + index = 16, + label = "s26", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93161,0.00485536,7.14235e-05,-1.90107e-07,1.5155e-10,14148.7,8.25881], Tmin=(10,'K'), Tmax=(426.401,'K')), + NASAPolynomial(coeffs=[4.026,0.0159677,-9.8739e-06,2.98782e-09,-3.51194e-13,14031.6,6.60492], Tmin=(426.401,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (117.636,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-O': 2, 'O-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.92815900 1.11271000 0.31144500 +O 1.74965500 0.37834100 0.02869200 +O 0.13100800 -1.21933000 -0.40309500 +N -0.59099000 -0.23270400 -0.04376600 +H -1.06525600 -0.28295200 0.86443700 +H -1.15257700 0.24393600 -0.75771300 +""", +) + +entry( + index = 17, + label = "s27", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p2 c-1 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.09188,-0.00700301,6.08535e-05,-8.799e-08,4.14103e-11,53178.8,6.55583], Tmin=(10,'K'), Tmax=(669.167,'K')), + NASAPolynomial(coeffs=[2.01125,0.014825,-9.1263e-06,2.70012e-09,-3.06462e-13,53247,14.1868], Tmin=(669.167,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (442.163,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-O': 2, 'N-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.96985200 -0.04008800 -0.77565000 +O 0.87350000 0.03837100 0.77722700 +N -0.24572900 -0.00260600 -0.05639100 +H -0.79917600 -0.85677600 0.07122200 +H -0.79750200 0.86114600 -0.01547200 +""", +) + +entry( + index = 18, + label = "s29", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u1 p1 c0 {1,S} {5,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92245,0.00481028,6.93406e-05,-1.57083e-07,1.03406e-10,31251.5,10.089], Tmin=(10,'K'), Tmax=(529.264,'K')), + NASAPolynomial(coeffs=[4.53103,0.01676,-1.1429e-05,3.73447e-09,-4.63234e-13,30955.3,5.35045], Tmin=(529.264,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (259.815,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'H-N': 1, 'N-O': 2, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 0.99566800 -0.80183900 -0.06958100 +N 0.03316500 0.19580100 0.20368900 +O -1.23502900 -0.42706900 0.29553000 +O 0.12879500 1.17132100 -0.59360400 +H 1.86931800 -0.32043600 0.18366500 +H -1.83268800 0.28728800 0.02601000 +""", +) + +entry( + index = 19, + label = "s31", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96577,0.00198283,6.3108e-05,-1.12083e-07,6.1951e-11,24645.8,9.40584], Tmin=(10,'K'), Tmax=(560.159,'K')), + NASAPolynomial(coeffs=[1.85606,0.0242783,-1.59565e-05,5.05717e-09,-6.13108e-13,24768.7,17.3488], Tmin=(560.159,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (204.902,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 3, 'N-O': 2, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.53468200 0.41619500 -1.46711600 +N -0.49535400 -0.01605100 -0.19464300 +O -0.92420000 1.08632000 0.44632300 +N 0.83192400 -0.47502400 0.15321000 +H -1.12692800 -0.81703400 -0.04254800 +H 1.42123300 0.30410200 -0.13933300 +H 0.85165200 -0.50793200 1.17389800 +""", +) + +entry( + index = 19, + label = "s32", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94372,0.00331336,6.11964e-05,-1.22764e-07,7.31848e-11,33626,9.93142], Tmin=(10,'K'), Tmax=(566.672,'K')), + NASAPolynomial(coeffs=[3.6642,0.0182011,-1.23978e-05,4.03434e-09,-4.98382e-13,33450.4,9.29156], Tmin=(566.672,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (279.56,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 2, 'N-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 0.78155200 -0.22032600 0.24201200 +N -0.59021400 0.09619700 0.28452600 +O -1.09581700 0.91055300 -0.60374100 +O -1.39064200 -0.92035400 0.36029700 +H 1.28981900 0.64340200 0.40847200 +H 0.99998500 -0.57200700 -0.69195200 +""", +) + +entry( + index = 20, + label = "s33", + molecule = +""" +multiplicity 3 +1 N u1 p0 c+1 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94556,0.00331442,6.24271e-05,-1.29826e-07,8.0961e-11,26746.6,10.1845], Tmin=(10,'K'), Tmax=(536.578,'K')), + NASAPolynomial(coeffs=[3.5441,0.0181387,-1.20889e-05,3.84904e-09,-4.66658e-13,26619.4,10.2843], Tmin=(536.578,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (222.365,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'H-N': 1, 'N-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.30424300 1.24371300 -0.04272100 +N 0.75286700 0.12736800 0.37174600 +N -0.09582500 -1.06634900 0.09071800 +O -1.35505600 -0.68026800 0.31406700 +H 1.73348800 -0.09069600 0.18227600 +H -1.35178100 0.30480300 0.36211700 +""", +) + +entry( + index = 21, + label = "s34", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u1 p1 c0 {1,S} {5,S} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93478,0.00414436,6.6758e-05,-1.51164e-07,1.0159e-10,29878.3,10.1687], Tmin=(10,'K'), Tmax=(506.507,'K')), + NASAPolynomial(coeffs=[3.96805,0.0172052,-1.13786e-05,3.6134e-09,-4.37807e-13,29704,8.34367], Tmin=(506.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (248.404,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'H-N': 1, 'N-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.37159500 1.10784100 0.00282700 +N 1.09490200 -0.03919500 -0.35311600 +N -0.01440600 -0.78810500 -0.00785900 +O -1.21625000 -0.18435100 -0.46869300 +H -0.05272900 -0.84119500 1.01377100 +H -1.18311200 0.74500500 -0.18693000 +""", +) + +entry( + index = 22, + label = "s35", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p2 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04672,-0.00438058,4.52372e-05,-6.98999e-08,3.71266e-11,54333.8,5.45076], Tmin=(10,'K'), Tmax=(479.071,'K')), + NASAPolynomial(coeffs=[2.08291,0.0120162,-6.10166e-06,1.54191e-09,-1.54644e-13,54521.9,13.4798], Tmin=(479.071,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (451.754,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 3, 'N-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 1.40332600 -0.11992400 -0.04904100 +N -0.04979000 0.00842700 -0.02532100 +H -0.34304600 -0.11521800 0.94983000 +H -0.43113800 0.92917800 -0.31201000 +H -0.57935100 -0.70246300 -0.56345900 +""", +) + +entry( + index = 23, + label = "s36", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96381,0.00209689,4.20355e-05,-8.11229e-08,4.69047e-11,38138.8,8.24443], Tmin=(10,'K'), Tmax=(578.446,'K')), + NASAPolynomial(coeffs=[3.5814,0.0132272,-8.8324e-06,2.86453e-09,-3.54983e-13,38041,8.65281], Tmin=(578.446,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (317.088,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'H-O': 1, 'N-N': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 0.67197900 -0.52468800 -0.22048600 +N 0.18507900 0.66401600 -0.16041700 +O -0.42815600 1.18319000 -1.32209300 +H 1.68222000 -0.50558400 -0.45653700 +H -0.55787400 0.42133400 -1.91082100 +""", +) + +entry( + index = 24, + label = "s37", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p2 c-1 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95987,0.00258243,6.59488e-05,-1.38408e-07,9.14093e-11,22507.6,7.71231], Tmin=(10,'K'), Tmax=(480.309,'K')), + NASAPolynomial(coeffs=[2.91858,0.0192565,-1.11151e-05,3.24324e-09,-3.74832e-13,22515.3,11.0115], Tmin=(480.309,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (187.129,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 0.43974800 0.85104400 0.31100700 +N -0.74207100 -0.01435000 -0.00482500 +O 1.48757500 -0.14164800 0.36534500 +H -1.56033800 0.58513500 0.10021400 +H -0.82174700 -0.79868300 0.65726700 +H -0.76333800 -0.42823000 -0.95569600 +H 1.96017000 -0.05326900 -0.47331300 +""", +) + +entry( + index = 25, + label = "s38", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u1 p2 c0 {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +4 N u0 p2 c-1 {1,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83799,0.0167317,-3.01976e-06,-5.25224e-09,2.46911e-12,25294.1,9.82177], Tmin=(10,'K'), Tmax=(1067.4,'K')), + NASAPolynomial(coeffs=[5.35404,0.0157216,-8.16472e-06,2.06105e-09,-2.04011e-13,24704.3,1.16228], Tmin=(1067.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (210.305,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'H-N': 2, 'N-O': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.09276700 1.23731500 0.02226800 +N -0.23933800 0.05923100 0.39642300 +N -0.44804700 -0.97897900 -0.77394900 +O -0.78527800 -2.10780700 -0.07606100 +H -1.15528300 -0.02522700 0.88784300 +H 0.45928500 -0.45167500 0.97821600 +H -0.92543600 -2.78219400 -0.75435200 +""", +) + +entry( + index = 26, + label = "s39", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u1 p1 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04804,-0.00393513,6.09101e-05,-9.48486e-08,4.63769e-11,50406,8.5231], Tmin=(10,'K'), Tmax=(664.057,'K')), + NASAPolynomial(coeffs=[2.53462,0.0166044,-1.1289e-05,3.53901e-09,-4.15947e-13,50355.2,13.3085], Tmin=(664.057,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (419.099,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N-O': 4} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.31902400 1.00729900 -0.02493800 +N 0.63704600 0.00633100 -0.42935500 +O -0.35141400 -0.99149300 -0.10246700 +N -1.27778900 0.01262000 0.20848500 +H 1.31118000 -0.03475600 0.34827500 +""", +) + +entry( + index = 27, + label = "s40", + molecule = +""" +multiplicity 2 +1 N u1 p0 c+1 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07299,-0.0071285,9.29103e-05,-1.71114e-07,1.00579e-10,43916.9,9.35838], Tmin=(10,'K'), Tmax=(556.451,'K')), + NASAPolynomial(coeffs=[3.03635,0.0158626,-1.09546e-05,3.50876e-09,-4.22169e-13,43791.7,11.5902], Tmin=(556.451,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (365.135,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 1, 'N-O': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.41717100 -0.56316000 -0.24410900 +N 0.61950900 0.14834900 0.33951600 +N -0.78731400 -0.02592400 0.47528600 +O -0.21006000 1.13655000 -0.30267000 +H -1.03930700 -0.69581500 -0.26802100 +""", +) + +entry( + index = 28, + label = "s41", + molecule = +""" +multiplicity 2 +1 N u1 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,-2.81405e-15,9.04759e-18,-8.59194e-21,2.41827e-24,86076.2,3.48594], Tmin=(10,'K'), Tmax=(1853.57,'K')), + NASAPolynomial(coeffs=[2.5,-1.31298e-12,9.14088e-16,-2.78281e-19,3.12633e-23,86076.2,3.48594], Tmin=(1853.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (715.678,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 29, + label = "s42", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.09692,-0.00666582,5.05791e-05,-6.43804e-08,2.66145e-11,34385.9,6.51579], Tmin=(10,'K'), Tmax=(756.32,'K')), + NASAPolynomial(coeffs=[1.52427,0.0151773,-9.07841e-06,2.60516e-09,-2.87272e-13,34539.5,16.6514], Tmin=(756.32,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (285.92,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 2, 'N-O': 2} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.04545300 0.93587200 -0.10953900 +N 0.51026300 -0.42580400 0.04517800 +N -0.52695300 0.08217600 0.90913900 +H 1.35942100 -0.32580800 0.61292300 +H -1.38818500 -0.26643500 0.47307600 +""", +) + +entry( + index = 30, + label = "s43", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {1,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96659,0.00184747,5.29412e-05,-9.08538e-08,4.74451e-11,23759.9,8.25387], Tmin=(10,'K'), Tmax=(608.31,'K')), + NASAPolynomial(coeffs=[2.10648,0.0218466,-1.55276e-05,5.17506e-09,-6.47322e-13,23842.5,15.1219], Tmin=(608.31,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (197.535,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'H-N': 1, 'N-O': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.36127000 0.40220600 0.31488200 +N 0.03553700 0.29277000 0.65263600 +N -0.60203700 -0.64364700 -0.21968700 +O -0.79513100 0.79147100 -0.42607500 +H 1.44131400 0.10518300 -0.60970500 +H -1.44095300 -0.94798200 0.28794800 +""", +) + +entry( + index = 31, + label = "s44", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95097,0.00275942,4.91701e-05,-9.46472e-08,5.31753e-11,36987,8.95609], Tmin=(10,'K'), Tmax=(609.417,'K')), + NASAPolynomial(coeffs=[3.85531,0.0153779,-1.1402e-05,3.90091e-09,-4.96485e-13,36776,7.5434], Tmin=(609.417,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (307.506,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'N-N': 1, 'N-O': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.04808100 -0.20179400 0.45968400 +N -0.26780300 0.04176700 0.71487600 +N -0.87053100 0.67795800 -0.38099100 +O -1.15664900 -0.64279800 -0.35581900 +H 1.24690300 0.12486200 -0.43775000 +""", +) + +entry( + index = 32, + label = "CH2N2", + molecule = +""" +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 N u1 p1 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0504,-0.0052353,7.46244e-05,-1.42926e-07,8.98732e-11,47535.2,7.35929], Tmin=(10,'K'), Tmax=(496.632,'K')), + NASAPolynomial(coeffs=[2.6744,0.0141234,-8.84194e-06,2.67127e-09,-3.10366e-13,47569.8,12.0071], Tmin=(496.632,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (395.225,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-N': 1, 'N=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.67498200 -0.59864100 0.10529200 +N 1.76342300 -0.05030400 0.09660700 +C -0.50258400 0.05352400 -0.03215400 +H -1.40705200 -0.53788200 -0.00893100 +H -0.52876900 1.13330300 -0.16081500 +""", +) + +entry( + index = 33, + label = "CHN2", + molecule = +""" +multiplicity 4 +1 N u0 p1 c0 {2,D} {3,S} +2 C u1 p0 c0 {1,D} {4,S} +3 N u2 p1 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05571,-0.00480917,5.2499e-05,-8.72349e-08,4.6639e-11,75964.7,7.44751], Tmin=(10,'K'), Tmax=(602.174,'K')), + NASAPolynomial(coeffs=[3.03038,0.0105389,-6.99859e-06,2.17835e-09,-2.56467e-13,75933.4,10.5889], Tmin=(602.174,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (631.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 1, 'N-N': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.62590000 0.00309400 0.48518800 +N 1.39197400 0.13138600 -0.49141300 +C -0.66686700 -0.07830800 0.42921100 +H -1.35100700 -0.05617200 -0.42298700 +""", +) + +entry( + index = 34, + label = "cN2CH2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.09383,-0.00796718,7.78822e-05,-1.27155e-07,6.74418e-11,71271.2,6.74973], Tmin=(10,'K'), Tmax=(601.046,'K')), + NASAPolynomial(coeffs=[2.36743,0.0153706,-9.93031e-06,3.04274e-09,-3.54891e-13,71264.7,12.4193], Tmin=(601.046,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (592.582,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'N-N': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +N 0.95222400 -0.07334500 -0.77464500 +N 0.95206200 0.01957300 0.77806800 +C -0.22339100 0.00630600 -0.00040900 +H -0.86620800 -0.88502500 0.05285500 +H -0.81468700 0.93249200 -0.05586900 +""", +) + +entry( + index = 35, + label = "CNNH", + molecule = +""" +multiplicity 4 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u3 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0562,-0.00529776,6.10155e-05,-1.10393e-07,6.43285e-11,96840.6,7.48901], Tmin=(10,'K'), Tmax=(556.988,'K')), + NASAPolynomial(coeffs=[3.25588,0.0101733,-6.83496e-06,2.16037e-09,-2.58124e-13,96778.9,9.52776], Tmin=(556.988,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (805.173,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'N=N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.42611900 0.35817500 -0.17683600 +N -0.50129100 -0.38061500 0.16015700 +C 1.65684600 0.43892200 0.43305300 +H -0.41288400 -1.02405800 0.96682000 +""", +) + +entry( + index = 36, + label = "CH2NC", + molecule = +""" +multiplicity 4 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u3 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07287,-0.00652573,7.35161e-05,-1.25747e-07,6.9986e-11,92605.3,7.56884], Tmin=(10,'K'), Tmax=(569.771,'K')), + NASAPolynomial(coeffs=[2.52265,0.0146426,-9.28972e-06,2.82279e-09,-3.28227e-13,92615,12.7107], Tmin=(569.771,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (769.96,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'C-H': 2, 'C=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.69500100 0.37099200 0.40659100 +C -0.48718500 0.07744100 -0.09794300 +C 1.75776000 -0.41549100 0.27794700 +H -1.27904300 0.79992000 0.07355500 +H -0.68653200 -0.83286200 -0.66014900 +""", +) + +entry( + index = 37, + label = "CH2NCN", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {3,S} {4,D} +2 N u1 p1 c0 {4,D} +3 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93064,0.00480268,7.16128e-05,-1.82891e-07,1.39616e-10,60220.6,8.71445], Tmin=(10,'K'), Tmax=(444.266,'K')), + NASAPolynomial(coeffs=[3.96522,0.0168461,-1.07641e-05,3.31994e-09,-3.94129e-13,60095.6,7.20348], Tmin=(444.266,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (500.696,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'C=N': 2, 'C-H': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.46851000 -0.15866200 -0.27459500 +N 1.77529800 1.75623500 0.52437700 +C -0.84459000 -0.54731800 -0.08079000 +C 1.09299000 0.85214500 0.16940400 +H -0.98993800 -1.40625000 0.56802200 +H -1.50147700 -0.42878500 -0.93770100 +""", +) + +entry( + index = 38, + label = "NCNCN", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {4,S} {5,D} +2 N u1 p1 c0 {5,D} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91676,0.00575302,6.44206e-05,-1.76235e-07,1.37405e-10,60389.4,8.68185], Tmin=(10,'K'), Tmax=(453.855,'K')), + NASAPolynomial(coeffs=[4.69352,0.0134991,-9.40708e-06,3.05005e-09,-3.73245e-13,60168.6,3.89241], Tmin=(453.855,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (502.096,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-N': 1, 'C=N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +N -0.00721600 0.65118400 0.04024500 +N 2.24356000 -0.35611800 0.03729700 +N -2.23519500 -0.39828500 -0.08392100 +C -1.14836900 0.04080600 -0.02787600 +C 1.14722200 0.06241300 0.03425500 +""", +) + +entry( + index = 39, + label = "CNO", + molecule = +""" +multiplicity 4 +1 O u0 p3 c-1 {2,S} +2 N u1 p0 c+1 {1,S} {3,D} +3 C u2 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03015,-0.00245937,2.71024e-05,-4.28396e-08,2.14851e-11,76488.6,7.38665], Tmin=(10,'K'), Tmax=(648.659,'K')), + NASAPolynomial(coeffs=[3.46682,0.00605327,-4.235e-06,1.34335e-09,-1.58989e-13,76455.6,9.04341], Tmin=(648.659,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (635.962,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.09833000 -0.21634900 0.00000000 +N 0.07602500 0.42607500 -0.00000000 +C -1.17435400 -0.20972600 -0.00000000 +""", +) + +entry( + index = 40, + label = "NCOHNH", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {6,S} +2 N u1 p1 c0 {4,S} {5,S} +3 N u1 p1 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96053,0.0021697,5.41289e-05,-9.44565e-08,4.95977e-11,23309.8,8.68095], Tmin=(10,'K'), Tmax=(619.841,'K')), + NASAPolynomial(coeffs=[2.49682,0.0212191,-1.5211e-05,5.11799e-09,-6.45389e-13,23306.8,13.5542], Tmin=(619.841,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (193.79,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'H-N': 1, 'C=N': 1, 'H-O': 1, 'C-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.34478400 0.08209800 0.29300600 +N 0.71607900 -0.64360700 -0.44048500 +N 0.51662900 1.41240700 0.57214300 +C -0.02340600 0.27136200 0.13310000 +H 1.68956100 -0.33591200 -0.47850300 +H -1.55407800 -0.78634800 -0.07926100 +""", +) + +entry( + index = 41, + label = "HNC[O]N", + molecule = +""" +multiplicity 4 +1 O u0 p2 c0 {4,D} +2 N u1 p1 c0 {4,S} {5,S} +3 N u2 p1 c0 {4,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95267,0.00270089,4.9197e-05,-9.57458e-08,5.47051e-11,49704.3,9.14293], Tmin=(10,'K'), Tmax=(595.614,'K')), + NASAPolynomial(coeffs=[3.76178,0.0153211,-1.114e-05,3.7494e-09,-4.714e-13,49526,8.27668], Tmin=(595.614,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (413.245,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'H-N': 1, 'C-N': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.40416400 1.27738400 0.27643900 +N 0.77770800 -0.67383100 -0.18316600 +N -1.56178200 -0.63245200 -0.02030600 +C -0.36846000 0.03717100 0.03164200 +H 1.55669900 -0.00827400 -0.10460900 +""", +) + +entry( + index = 42, + label = "[N-][NH2p][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 N u1 p2 c-1 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07961,-0.0073405,8.88391e-05,-1.56075e-07,9.00882e-11,78849.6,8.63797], Tmin=(10,'K'), Tmax=(540.801,'K')), + NASAPolynomial(coeffs=[2.09781,0.0179602,-1.08553e-05,3.21144e-09,-3.67998e-13,78908.3,15.5419], Tmin=(540.801,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (655.588,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.36301300 -0.14893800 -0.05275600 +N 1.05538300 -0.16781800 -0.30246500 +N -0.72599900 1.22703500 -0.10362700 +H -0.95998800 -0.70766200 -0.68488000 +H -0.51037400 -0.51148700 0.89446400 +H 1.09693400 0.09388700 -1.29352900 +""", +) + +entry( + index = 43, + label = "[N-][NHp]=N", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u1 p2 c-1 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07228,-0.00543854,5.18184e-05,-7.33057e-08,3.37882e-11,54883.7,7.08661], Tmin=(10,'K'), Tmax=(672.829,'K')), + NASAPolynomial(coeffs=[1.92723,0.0145021,-8.66246e-06,2.49973e-09,-2.78438e-13,55009.7,15.3761], Tmin=(672.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (456.337,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N=N': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N -0.40632800 -0.08313200 0.04539000 +N 0.85405200 -0.38517600 0.12374200 +N -1.45668700 -0.72975600 0.33165700 +H -0.57142500 0.86507700 -0.32047000 +H 0.88856300 -1.34081500 0.49663900 +""", +) + +entry( + index = 44, + label = "[NH]N[NH]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 N u1 p1 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98063,0.00114179,4.72222e-05,-8.23341e-08,4.55354e-11,56203.7,8.14596], Tmin=(10,'K'), Tmax=(532.019,'K')), + NASAPolynomial(coeffs=[2.0554,0.0189262,-1.22513e-05,3.88422e-09,-4.73833e-13,56361.7,15.7789], Tmin=(532.019,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (467.296,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.24286000 -0.45049600 0.73166400 +N -1.24743900 0.17454300 0.01747100 +N 0.93643200 -0.54320100 0.02363800 +H -0.59534800 -1.29104700 1.18411400 +H -0.73314000 0.88345500 -0.52016200 +H 1.37915500 -1.42015700 0.32464100 +""", +) + +entry( + index = 45, + label = "[N]NN", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u2 p1 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98544,0.000912459,4.79992e-05,-8.75906e-08,5.20867e-11,53230.1,8.37067], Tmin=(10,'K'), Tmax=(434.8,'K')), + NASAPolynomial(coeffs=[2.13176,0.0180176,-1.11901e-05,3.43721e-09,-4.10038e-13,53390.9,15.7641], Tmin=(434.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (442.577,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -0.79631700 -0.08319400 -0.35232500 +N 0.61974200 0.03455000 -0.59049700 +N 1.39114400 -0.41739100 0.39686500 +H -1.06262500 0.71947400 0.21067300 +H -0.95745200 -0.91886300 0.21205000 +H 0.85244000 -0.33762600 -1.51135100 +""", +) + +entry( + index = 46, + label = "[O]NN[O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 O u1 p2 c0 {1,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90209,0.00846681,2.79064e-05,-5.94746e-08,3.45465e-11,24320.5,9.54456], Tmin=(10,'K'), Tmax=(577.428,'K')), + NASAPolynomial(coeffs=[3.47067,0.0174312,-1.09044e-05,3.25696e-09,-3.73123e-13,24270.7,10.5263], Tmin=(577.428,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (202.197,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'H-N': 2} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O -1.01560700 0.11755200 -1.28872200 +O 0.95667000 0.57521300 1.20830200 +N -0.69114200 -0.34310100 -0.16561400 +N 0.73533000 -0.17629400 0.22590800 +H -1.26256500 -0.11914700 0.66111800 +H 1.27731500 -0.05422200 -0.64099300 +""", +) + +entry( + index = 47, + label = "[O-][NHp]O[NH]", + molecule = +""" +multiplicity 3 +1 N u1 p0 c+1 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u1 p1 c0 {2,S} {6,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91272,0.00678258,6.61619e-05,-1.87456e-07,1.57151e-10,35016.3,10.0829], Tmin=(10,'K'), Tmax=(401.6,'K')), + NASAPolynomial(coeffs=[3.83284,0.0175864,-1.15721e-05,3.6377e-09,-4.36068e-13,34942,9.39061], Tmin=(401.6,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (291.144,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 3, 'H-N': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.61859200 0.85468400 -0.84882200 +O -1.44184300 1.49408300 0.10562600 +N -0.63927000 0.58695300 0.03769000 +N 0.90124500 -0.34786100 -1.36540400 +H -0.90298800 -0.36110100 -0.29910400 +H 1.66663900 -0.12686000 -2.01380500 +""", +) + +entry( + index = 48, + label = "[NH]N=N[O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,D} +2 N u1 p1 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95651,0.00258909,4.84902e-05,-9.84281e-08,5.94809e-11,47639.8,8.56988], Tmin=(10,'K'), Tmax=(556.261,'K')), + NASAPolynomial(coeffs=[3.65566,0.0145179,-1.001e-05,3.24303e-09,-3.96999e-13,47522.2,8.48679], Tmin=(556.261,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (396.083,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N-O': 1, 'N-N': 1, 'N=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.94645700 0.31840600 -0.19953300 +N -0.03399900 -0.72528200 0.14023100 +N -1.26856800 -0.49416400 0.18201500 +N 0.74703300 0.36836800 -0.12527600 +H -1.69968800 -1.40147500 0.38711800 +""", +) + +entry( + index = 49, + label = "[NH]O[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95465,0.00341127,5.01925e-05,-1.35333e-07,1.11945e-10,50509,7.87448], Tmin=(10,'K'), Tmax=(396.368,'K')), + NASAPolynomial(coeffs=[3.6893,0.0124082,-7.76885e-06,2.37576e-09,-2.80355e-13,50480.4,8.28293], Tmin=(396.368,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (419.958,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-O': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.01231700 0.92866000 0.07544800 +N -0.99115400 0.17395500 -0.56310700 +N 0.97805500 0.09141400 0.57908400 +H -0.63712200 -0.78982800 -0.44222800 +H 1.60897200 0.78441300 1.00907600 +""", +) + +entry( + index = 50, + label = "[NH]N[O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05903,-0.00554712,7.09046e-05,-1.26622e-07,7.35763e-11,39293.1,8.48188], Tmin=(10,'K'), Tmax=(545.938,'K')), + NASAPolynomial(coeffs=[2.71955,0.0138349,-8.63727e-06,2.61209e-09,-3.03731e-13,39296.8,12.8275], Tmin=(545.938,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (326.696,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'N-O': 1, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.07622000 -0.83519300 -0.15882600 +N -0.36812400 0.25197700 -0.12575100 +N 0.65836700 0.21037000 0.82607500 +H -0.90663600 1.11850200 -0.05794500 +H 1.10375000 -0.69687000 0.63422000 +""", +) + +entry( + index = 51, + label = "[NH-][NH2p][O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} +3 N u0 p2 c-1 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98304,0.00104277,4.71204e-05,-8.49602e-08,4.99684e-11,36574.4,7.54709], Tmin=(10,'K'), Tmax=(437.685,'K')), + NASAPolynomial(coeffs=[2.13652,0.0179191,-1.07205e-05,3.14656e-09,-3.60217e-13,36736.1,14.9297], Tmin=(437.685,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (304.091,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.73828700 1.10511000 0.43288800 +N -0.37218400 -0.07857200 0.02394500 +N 1.05377500 -0.35981600 -0.24577000 +H -0.59774200 -0.85452700 0.68537100 +H -0.79963700 -0.37571200 -0.88129200 +H 1.45407500 0.56351500 -0.01514200 +""", +) + +entry( + index = 52, + label = "NNN[[O]][O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {3,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90473,0.00590667,9.80678e-05,-2.14317e-07,1.38845e-10,44078.2,11.3043], Tmin=(10,'K'), Tmax=(525.456,'K')), + NASAPolynomial(coeffs=[3.91213,0.0261067,-1.74218e-05,5.57446e-09,-6.79514e-13,43797.7,8.61237], Tmin=(525.456,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (366.456,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.54176100 1.02990900 -1.53449900 +O 1.09889700 1.37865700 -0.28514400 +N 0.13992800 -0.78188700 -0.27695600 +N -0.57180900 -0.60746600 0.92846700 +N 0.46319300 0.45036100 -0.95186200 +H 1.03766200 -1.21393900 -0.07743900 +H -0.21964300 0.19906100 1.44439700 +H -1.54511600 -0.45203200 0.69202800 +""", +) + +entry( + index = 53, + label = "[NH-][NH2p]O[N][O]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {7,S} +4 N u1 p1 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51988,0.041794,-8.30598e-05,1.07203e-07,-5.58054e-11,46246.1,11.9363], Tmin=(10,'K'), Tmax=(551.466,'K')), + NASAPolynomial(coeffs=[5.50411,0.0217108,-1.29541e-05,3.74e-09,-4.1851e-13,46113.8,4.32905], Tmin=(551.466,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (384.478,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.50167500 -0.95579300 0.88971500 +O 1.23048400 0.05939800 -1.54573500 +N -0.60970800 -0.57316300 0.28224200 +N -1.38559600 0.48752300 0.91071300 +N 1.96199400 -0.38383500 -0.74135300 +H -1.29045300 -1.33910500 0.14720600 +H -0.40926300 -0.19100200 -0.68586200 +H -0.65692800 0.90573800 1.51052200 +""", +) + +entry( + index = 54, + label = "NNON[O]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87351,0.00995852,0.000117089,-3.34436e-07,2.89584e-10,25398.6,11.2172], Tmin=(10,'K'), Tmax=(381.351,'K')), + NASAPolynomial(coeffs=[3.41897,0.029633,-1.89325e-05,5.85485e-09,-6.95391e-13,25324.9,11.5508], Tmin=(381.351,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (211.186,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.64381900 -1.17577200 -0.26794200 +O 1.08297400 0.39882900 0.07186400 +N -0.75071400 -1.24584500 1.13799700 +N -1.58256100 -0.26705400 1.69372700 +N 0.18840500 0.00944100 -0.69160700 +H 0.19013300 -1.08182000 1.49395900 +H -2.54083200 -0.48975900 1.45281300 +H -1.35606400 0.66899000 1.36073500 +H 0.41338800 -0.19452100 -1.67338200 +""", +) + +entry( + index = 55, + label = "[O-][NHp][NN][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48437,0.0465049,-0.000104733,1.55348e-07,-8.99301e-11,10142.8,11.8052], Tmin=(10,'K'), Tmax=(523.503,'K')), + NASAPolynomial(coeffs=[5.04005,0.0247495,-1.41204e-05,3.94506e-09,-4.30922e-13,10115.2,6.59834], Tmin=(523.503,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (84.3057,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.74713700 0.76368900 1.21413700 +O -1.60036000 -1.02018100 0.69933800 +N -1.74611600 0.19620800 0.82501200 +N 0.80882100 0.76026900 -0.08703200 +N 1.24412600 -0.50631900 -0.16463100 +H -0.88637800 0.76163600 0.55195200 +H 1.55781800 1.37838700 -0.39812100 +H 0.51360500 -1.19347300 -0.01489300 +H 2.00352200 -0.76106600 -0.78502200 +""", +) + +entry( + index = 56, + label = "[O-][NHp]N[NH]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p0 c+1 {1,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 O u0 p3 c-1 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93631,0.00421893,7.91929e-05,-1.81904e-07,1.27617e-10,43883.9,10.4039], Tmin=(10,'K'), Tmax=(469.619,'K')), + NASAPolynomial(coeffs=[3.36441,0.0211398,-1.33416e-05,4.09424e-09,-4.84016e-13,43804.7,11.316], Tmin=(469.619,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (364.86,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.75954900 0.44163600 0.56802500 +N -0.43677300 0.26559100 -0.23663000 +N 0.83255100 -0.28858800 0.11075000 +N -1.30921400 0.55621500 0.74926200 +H -0.32935900 1.04104100 -0.88770100 +H 1.07456500 -1.11391700 -0.43827300 +H -1.10153500 -0.11282800 1.49865000 +""", +) + +entry( + index = 57, + label = "[NH]NON=O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {6,S} +4 N u0 p1 c0 {2,S} {7,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82671,0.0140774,8.41214e-05,-2.90509e-07,2.72836e-10,36186.1,10.8829], Tmin=(10,'K'), Tmax=(383.137,'K')), + NASAPolynomial(coeffs=[4.90241,0.0210312,-1.42954e-05,4.61427e-09,-5.64501e-13,35970.2,4.98345], Tmin=(383.137,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (300.879,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'H-N': 2, 'N=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.54208900 0.00455400 0.58967500 +O 2.35412100 1.12896200 0.09608500 +N -0.52539300 -0.62223700 -0.12086900 +N -1.75480400 -0.18177700 0.09925900 +N 1.47110600 0.61536000 -0.44030200 +H -0.42507000 -1.62683300 -0.00622000 +H -1.66624600 0.82041800 0.28987500 +""", +) + +entry( + index = 58, + label = "[O-][Np][=O]N[NH]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p0 c+1 {1,S} {5,S} {6,D} +3 N u1 p1 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 O u0 p3 c-1 {2,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92387,0.00485113,8.44293e-05,-1.88112e-07,1.25566e-10,24999.3,10.1665], Tmin=(10,'K'), Tmax=(502.22,'K')), + NASAPolynomial(coeffs=[3.55076,0.0230604,-1.5468e-05,4.90824e-09,-5.90797e-13,24844.6,9.79642], Tmin=(502.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (207.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'N=O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.80820900 -0.64903500 0.18378600 +O -0.89385400 1.29995900 -0.28777700 +N 0.40751500 -0.48312100 0.06932400 +N -0.87676800 0.11143000 -0.02018900 +N 1.53929900 0.14492900 -0.11176000 +H 0.36577300 -1.47067100 0.29358800 +H 1.27501500 1.11620200 -0.32172500 +""", +) + +entry( + index = 59, + label = "[O-][NHp][N[NH]]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 N u1 p1 c0 {2,S} {9,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84775,0.0127786,0.000116637,-3.72991e-07,3.54995e-10,28645.3,11.1184], Tmin=(10,'K'), Tmax=(352.243,'K')), + NASAPolynomial(coeffs=[3.71642,0.0294428,-1.89383e-05,5.88951e-09,-7.02777e-13,28560.4,10.2788], Tmin=(352.243,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (238.189,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.63868800 -0.85909400 -0.64853900 +O -0.07948600 -0.77271700 1.07805600 +N -1.04170600 -0.20726700 0.54375000 +N -0.66948900 1.28378500 -0.02811500 +N -1.63569400 2.06993800 -0.41478500 +H -1.90067100 -0.06344400 1.10781400 +H -0.07832800 1.66517700 0.71347800 +H -0.83950700 -1.19505300 -1.08533600 +H -2.24653100 1.50115900 -1.01417400 +""", +) + +entry( + index = 60, + label = "[NH]NONO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {2,S} {9,S} +5 N u1 p1 c0 {1,S} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89455,0.00660944,0.000111879,-2.46536e-07,1.61955e-10,33216,11.0648], Tmin=(10,'K'), Tmax=(515.827,'K')), + NASAPolynomial(coeffs=[3.77284,0.0296474,-1.93627e-05,6.12025e-09,-7.4104e-13,32934.6,8.72221], Tmin=(515.827,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (276.142,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.00023300 -0.37167300 0.95534400 +O -1.66669100 0.33412400 -0.48002400 +N 1.10292700 0.11353300 0.14173600 +N -1.17672100 0.38995500 0.83076500 +N 0.89568100 1.28708900 -0.43363700 +H 1.41031300 -0.68729100 -0.41529200 +H -0.87730400 1.35622800 0.98715500 +H 1.67332500 1.42644100 -1.08042600 +H -1.05785700 0.88997100 -1.00154100 +""", +) + +entry( + index = 61, + label = "[NH-][NH2p][NH]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {7,S} +3 N u0 p2 c-1 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.09234,-0.00870259,0.000107339,-1.93235e-07,1.15526e-10,56753.5,7.6682], Tmin=(10,'K'), Tmax=(513.077,'K')), + NASAPolynomial(coeffs=[1.60383,0.0215073,-1.2582e-05,3.6456e-09,-4.12473e-13,56866.6,16.6267], Tmin=(513.077,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (471.871,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 4} + +External symmetry: 2, optical isomers: 2 + +Geometry: +N -0.01815200 0.44390400 0.09544400 +N -0.95597200 -0.32778000 -0.67074100 +N 0.98986800 -0.49902000 0.49146600 +H 0.45610300 1.19251100 -0.41806300 +H -0.54070700 0.87499600 0.86363600 +H 0.46451600 -1.10741800 1.12756000 +H -0.39550400 -0.57709400 -1.49200600 +""", +) + +entry( + index = 62, + label = "[O]N[[NHp]=[N-]][O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p0 c+1 {1,S} {5,D} {6,S} +3 O u1 p2 c0 {1,S} +4 O u1 p2 c0 {1,S} +5 N u0 p2 c-1 {2,D} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90574,0.00646052,7.78407e-05,-1.99299e-07,1.48302e-10,48269.5,11.0674], Tmin=(10,'K'), Tmax=(463.913,'K')), + NASAPolynomial(coeffs=[4.25174,0.0190831,-1.34321e-05,4.37724e-09,-5.34997e-13,48069.4,7.85399], Tmin=(463.913,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (401.322,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.20805500 1.04718800 -0.02544600 +O 1.26334300 -1.12389700 -0.32172300 +N 0.73360800 -0.06125400 -0.13126200 +N -0.75122800 -0.07735400 -0.10452300 +N -1.37125900 -1.20939900 0.13912200 +H -1.07681800 0.77379800 0.35804200 +""", +) + +entry( + index = 63, + label = "[O-][NHp][N=N][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88785,0.00912144,5.6878e-05,-1.28493e-07,8.30551e-11,48474,10.2152], Tmin=(10,'K'), Tmax=(521.122,'K')), + NASAPolynomial(coeffs=[3.53986,0.0229566,-1.508e-05,4.6722e-09,-5.50275e-13,48358.6,10.2128], Tmin=(521.122,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (403.016,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.66018400 -0.59850400 -0.61704000 +O -1.44069900 0.61154900 1.02252700 +N -0.77509700 0.20226300 -0.04551300 +N 0.51646600 -0.59942000 0.37325500 +N 1.45096700 -0.03768900 -0.16641900 +H -0.40515000 0.96248000 -0.65610200 +H 2.31369800 -0.54066900 0.08930400 +""", +) + +entry( + index = 64, + label = "[NH]O[N]N", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u1 p1 c0 {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93098,0.00414416,7.47991e-05,-1.54221e-07,9.48211e-11,51955.6,9.85726], Tmin=(10,'K'), Tmax=(549.958,'K')), + NASAPolynomial(coeffs=[3.70989,0.0212132,-1.39261e-05,4.45129e-09,-5.45797e-13,51746.1,8.66596], Tmin=(549.958,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (431.957,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.70386300 0.16763300 -0.95261500 +N -1.12007600 -0.81941700 -0.12848400 +N -0.57287100 0.40039100 -0.35571700 +N 1.50046300 -0.57716600 -0.13001600 +H -0.43802100 -1.52755700 0.15259600 +H -1.90452500 -0.72819000 0.50569000 +H 2.36536800 -0.58818900 -0.68443400 +""", +) + +entry( + index = 65, + label = "NON[N]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {3,S} {4,S} {6,S} +2 N u0 p1 c0 {3,S} {5,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 N u2 p1 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91279,0.00633782,8.52301e-05,-2.26536e-07,1.80916e-10,58368,10.1546], Tmin=(10,'K'), Tmax=(420.388,'K')), + NASAPolynomial(coeffs=[3.77209,0.0208196,-1.33384e-05,4.14627e-09,-4.94634e-13,58263.7,9.3302], Tmin=(420.388,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (485.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.27232300 0.03818300 0.37414900 +N 1.05332100 -0.50365800 0.14939600 +N -0.99093500 0.05758400 -0.87591100 +N 1.85355300 0.37363400 -0.43114400 +H -1.91248100 -0.28383700 -0.61073800 +H 0.93227800 -1.36145100 -0.40309700 +H -1.08361700 1.04399400 -1.11451500 +""", +) + +entry( + index = 66, + label = "[O-][NHp][N]N", + molecule = +""" +multiplicity 3 +1 N u1 p0 c+1 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94335,0.00344614,7.16824e-05,-1.45683e-07,8.99698e-11,39644.5,10.0485], Tmin=(10,'K'), Tmax=(533.894,'K')), + NASAPolynomial(coeffs=[3.17357,0.0215423,-1.3798e-05,4.30838e-09,-5.17983e-13,39551,11.6336], Tmin=(533.894,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (329.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.13485000 1.39783900 -0.96206400 +N 1.13808600 0.15793200 -0.65615400 +N -1.06515700 -0.17315900 -0.51759100 +N 0.04557000 -0.65077900 -1.12137300 +H -1.90067300 -0.41904700 -1.03136400 +H -1.01638000 0.80602600 -0.23689800 +H 2.01760700 -0.34912800 -0.76234700 +""", +) + +entry( + index = 67, + label = "[NH]N[N]O", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {6,S} +4 O u0 p2 c0 {2,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93889,0.00359241,7.16928e-05,-1.40997e-07,8.32601e-11,45067.1,9.89769], Tmin=(10,'K'), Tmax=(565.23,'K')), + NASAPolynomial(coeffs=[3.29921,0.0221272,-1.46688e-05,4.70908e-09,-5.78062e-13,44915.7,10.6394], Tmin=(565.23,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (374.685,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.06934600 -0.25315100 1.99476900 +N 0.65176400 0.49412900 0.00018100 +N -0.40932100 0.56174400 0.97648100 +N 1.02991600 -0.77605700 -0.27234600 +H 0.41211700 1.11816600 -0.76776900 +H 1.57508400 -0.74508500 -1.13587300 +H 0.60656400 -0.87757700 1.64702900 +""", +) + +entry( + index = 68, + label = "[NH][N]NO", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u1 p1 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {6,S} +4 N u1 p1 c0 {2,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92758,0.004441,7.74721e-05,-1.65162e-07,1.0494e-10,48809.8,10.0776], Tmin=(10,'K'), Tmax=(533.015,'K')), + NASAPolynomial(coeffs=[3.78926,0.0211922,-1.38886e-05,4.4154e-09,-5.37834e-13,48601.4,8.56403], Tmin=(533.015,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (405.803,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.60323500 -0.29804100 -0.14615100 +N -0.71718700 0.69417400 0.36792200 +N 0.62627000 0.43343000 0.19222000 +N 1.05449400 -0.05972000 -0.92416300 +H -0.87540600 0.78430200 1.37043600 +H -1.23461200 -1.15617000 0.11936200 +H 1.17479600 0.67653600 -1.64175700 +""", +) + +entry( + index = 69, + label = "[N]NNO", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 N u2 p1 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93501,0.00396116,7.43828e-05,-1.54823e-07,9.68287e-11,48947.7,10.1143], Tmin=(10,'K'), Tmax=(535.664,'K')), + NASAPolynomial(coeffs=[3.51466,0.0212794,-1.38186e-05,4.36571e-09,-5.29349e-13,48789.3,9.98103], Tmin=(535.664,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (406.951,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.44838100 -0.11985700 0.80488600 +N 0.21311200 -0.44970400 0.13689500 +N -0.77018000 0.53151800 0.43298100 +N -0.78845200 1.56185200 -0.42468200 +H -0.08907200 -1.28384500 0.63266800 +H -0.73889400 0.84307700 1.41096400 +H 1.99699300 0.21787400 0.08772800 +""", +) + +entry( + index = 70, + label = "[O-][NHp][[N]N]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {9,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87488,0.00864519,0.000121981,-3.12301e-07,2.37572e-10,22446.9,11.0296], Tmin=(10,'K'), Tmax=(448.422,'K')), + NASAPolynomial(coeffs=[4.09762,0.0286389,-1.84259e-05,5.75443e-09,-6.89679e-13,22205.9,7.66943], Tmin=(448.422,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (186.621,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.74038400 0.92610600 -2.33640300 +O 0.01866800 0.94938500 -0.77507700 +N 0.55321400 0.25018700 -1.69504600 +N 1.30142200 -1.06202400 -0.01704600 +N 1.04014000 -1.12515200 -1.32366700 +H -0.02672500 0.07751100 -2.52580500 +H 1.35075300 -1.97258400 0.41568200 +H 0.79759800 -0.31014100 0.46991700 +H 1.91614600 1.59153100 -1.65277200 +""", +) + +entry( + index = 71, + label = "N[N]ONO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u1 p1 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8271,0.0150534,0.000114057,-3.97254e-07,4.02972e-10,26664.6,11.4647], Tmin=(10,'K'), Tmax=(336.186,'K')), + NASAPolynomial(coeffs=[3.97946,0.0290319,-1.87702e-05,5.86631e-09,-7.0288e-13,26565.1,9.56852], Tmin=(336.186,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.725,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.27225200 -2.14006600 1.77784800 +O -2.27666800 -2.17920800 2.90978100 +N -1.69161200 -2.01048500 1.63027500 +N 1.54344800 -1.06122700 2.30386600 +N 0.23633900 -0.84699200 1.94608300 +H -1.88944200 -2.90885700 1.19255100 +H 2.08077900 -0.23271600 2.07801400 +H 1.94460500 -1.90395700 1.89418600 +H -2.42212900 -1.26996500 3.19529800 +""", +) + +entry( + index = 72, + label = "[O-][NHp][[N]N][O]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90211,0.00611136,9.92464e-05,-2.1985e-07,1.44163e-10,49316.4,11.27], Tmin=(10,'K'), Tmax=(520.368,'K')), + NASAPolynomial(coeffs=[4.00629,0.0259189,-1.72556e-05,5.51282e-09,-6.7153e-13,49026.6,8.15447], Tmin=(520.368,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (410.01,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.46341900 -0.88533900 0.48981500 +O -0.95293500 1.09386700 0.58987200 +N -0.91063900 0.08312300 -0.29656800 +N 1.28511000 -0.05458600 0.15989000 +N 0.40868300 -0.30168800 -0.81335100 +H -1.47268000 0.26586600 -1.13749600 +H 2.10691500 -0.63878800 0.13977000 +H 0.92029000 0.28722500 1.04768000 +""", +) + +entry( + index = 73, + label = "O=N[N]N=O", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 O u0 p2 c0 {2,D} +5 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83818,0.0148604,6.97196e-05,-3.6778e-07,4.72136e-10,39536.4,9.53173], Tmin=(10,'K'), Tmax=(298.938,'K')), + NASAPolynomial(coeffs=[5.24932,0.0133222,-9.58854e-06,3.16622e-09,-3.9166e-13,39374.6,3.13161], Tmin=(298.938,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (328.745,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N=O': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.14946500 -0.39426900 0.10898900 +O 2.19532000 0.43535100 -0.24654100 +N -0.01405700 0.10978700 -0.50624100 +N -1.10356400 -0.31961900 0.59540300 +N 1.07176600 0.16874900 0.08352800 +""", +) + +entry( + index = 74, + label = "ONN=N[O]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 O u0 p2 c0 {1,S} {6,S} +4 N u0 p1 c0 {2,D} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8994,0.00659198,9.18298e-05,-2.22755e-07,1.58021e-10,29469.9,10.5627], Tmin=(10,'K'), Tmax=(487.209,'K')), + NASAPolynomial(coeffs=[4.39586,0.0218774,-1.48395e-05,4.77025e-09,-5.81261e-13,29191.7,6.16627], Tmin=(487.209,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (245.005,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.60599300 -0.20105400 -0.71937000 +O 1.91018900 -1.45729900 -1.08180000 +N -0.55965800 0.45998800 -0.11724800 +N 0.67561700 0.04191000 -0.14052600 +N 0.75911000 -1.03060900 -0.95473700 +H -0.85592900 1.07682900 0.62718000 +H -1.12574800 -0.91655500 -1.19859900 +""", +) + +entry( + index = 75, + label = "[O-][Np][=N][N]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 O u0 p3 c-1 {1,S} +4 N u2 p1 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08361,-0.00843739,0.000106356,-2.03274e-07,1.23906e-10,62152.2,9.15592], Tmin=(10,'K'), Tmax=(540.939,'K')), + NASAPolynomial(coeffs=[3.27982,0.0157023,-1.10385e-05,3.59091e-09,-4.37355e-13,61973,10.0791], Tmin=(540.939,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (516.75,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N-O': 1, 'N-N': 1, 'N=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.49888700 -0.65392700 0.10714700 +N -0.39585700 -0.09727200 0.02057300 +N 0.78693900 -0.60739600 0.04110800 +N -0.38587000 1.25672300 -0.11835700 +H 0.64538000 -1.62055400 0.14866000 +""", +) + +entry( + index = 76, + label = "NNO[N]O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 O u0 p2 c0 {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82518,0.0149711,0.000117895,-4.09307e-07,4.12084e-10,25502.7,11.5176], Tmin=(10,'K'), Tmax=(341.674,'K')), + NASAPolynomial(coeffs=[4.14612,0.0286175,-1.84203e-05,5.74687e-09,-6.88254e-13,25379.2,8.82733], Tmin=(341.674,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (212.064,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.17139200 0.26821200 0.75526800 +O 0.64270200 -1.84891100 1.01758600 +N 0.36109500 1.63927700 1.28252300 +N -0.24138200 1.81582300 2.51373400 +N 0.90489900 -0.61819200 1.53789100 +H 1.36893600 1.67036400 1.42877900 +H -0.03980300 1.06619400 3.17346500 +H -1.24057000 1.91757200 2.38604700 +H 0.06485400 -1.71414500 0.24579000 +""", +) + +entry( + index = 77, + label = "NNN[O][O]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85542,0.0107845,0.000122203,-3.47083e-07,2.90725e-10,15774.9,11.0852], Tmin=(10,'K'), Tmax=(408.802,'K')), + NASAPolynomial(coeffs=[4.1691,0.0283913,-1.82671e-05,5.71329e-09,-6.85595e-13,15576.5,7.73939], Tmin=(408.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (131.161,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.47304500 -0.93627400 0.67408800 +O -0.05081200 1.19010500 0.04854400 +N 1.12822500 0.85125100 2.03794400 +N 0.13780000 0.41797100 0.99166000 +N 0.81100300 2.09639100 2.56863100 +H 1.03599800 0.14103300 2.75991200 +H -0.17555200 2.18353900 2.81408000 +H 1.03633100 2.79940300 1.87466400 +H 0.63549300 -0.89174300 -0.28139700 +""", +) + +entry( + index = 78, + label = "[NH]NN[O][O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u1 p1 c0 {2,S} {8,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8879,0.00697199,0.000102903,-2.32467e-07,1.53258e-10,35223.5,11.2531], Tmin=(10,'K'), Tmax=(526.304,'K')), + NASAPolynomial(coeffs=[4.6279,0.0251956,-1.70036e-05,5.51217e-09,-6.80311e-13,34815.3,5.02024], Tmin=(526.304,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (292.829,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.52172600 0.00521500 0.20270900 +O 0.22826600 -0.15213600 2.04879000 +N 0.27794500 -0.33083500 0.83903600 +N -0.86485800 0.22158200 0.09405500 +N -0.67467100 0.21436000 -1.22089700 +H -1.21174100 1.04943800 0.59094600 +H 1.31282500 -0.14984700 -0.73705400 +H -1.37886700 0.83447500 -1.62402300 +""", +) + +entry( + index = 79, + label = "N=NN[O][O]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 O u0 p2 c0 {1,S} {6,S} +4 N u0 p1 c0 {2,D} {7,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88333,0.00827956,9.59104e-05,-2.62566e-07,2.08714e-10,26321.4,9.93478], Tmin=(10,'K'), Tmax=(437.209,'K')), + NASAPolynomial(coeffs=[4.49108,0.0215995,-1.45638e-05,4.65915e-09,-5.65602e-13,26087.8,5.44193], Tmin=(437.209,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (218.841,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.53756200 0.13451500 -0.55888900 +O -0.15573000 1.01917600 0.67605400 +N 0.22393100 0.18043000 -0.14547600 +N -0.53398500 -0.81028300 -0.77196800 +N -1.73891400 -0.82180900 -0.43835300 +H 1.94395300 0.85973100 -0.05792700 +H -1.94042800 -0.07570600 0.25357800 +""", +) + +entry( + index = 80, + label = "N[N]O[N]O", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 O u0 p2 c0 {4,S} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83427,0.0126082,0.000109088,-3.32216e-07,2.87475e-10,40349,11.6869], Tmin=(10,'K'), Tmax=(406.915,'K')), + NASAPolynomial(coeffs=[4.78677,0.0249991,-1.678e-05,5.38088e-09,-6.55588e-13,40091.4,5.73509], Tmin=(406.915,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (335.483,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.79194900 0.80389100 -1.97538500 +O -0.78882400 1.17327500 -3.54658400 +N 0.98673400 -1.30412700 -1.41997100 +N 0.05005500 -0.36445500 -1.71481500 +N -0.02065100 1.78058400 -2.62236500 +H 1.85949600 -0.92569200 -1.05852500 +H 0.58417300 -2.02385700 -0.83171500 +H -0.86267100 0.22927600 -3.27958800 +""", +) + +entry( + index = 81, + label = "N[N]N[O][O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {8,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8483,0.0110698,0.000110721,-3.18044e-07,2.62024e-10,31732.9,11.7469], Tmin=(10,'K'), Tmax=(425.988,'K')), + NASAPolynomial(coeffs=[4.80228,0.0246565,-1.6505e-05,5.2988e-09,-6.46552e-13,31447,5.55764], Tmin=(425.988,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (263.837,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.69591200 -0.80819500 -0.73846900 +O 1.03225200 -0.53252200 0.78413400 +N 1.39525200 -1.10027100 -0.26892200 +N -0.52928900 -1.79807300 -1.16793200 +N 0.51289300 -0.97887200 -1.42377200 +H -1.35738000 -1.51178800 -1.67287800 +H -0.69082400 -2.04769300 -0.19494900 +H 3.10883300 -0.43041000 0.05328200 +""", +) + +entry( + index = 82, + label = "[O-][Np][[O]][N]N", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91257,0.00509271,0.000100279,-1.95614e-07,1.14173e-10,29016.1,9.44545], Tmin=(10,'K'), Tmax=(574.114,'K')), + NASAPolynomial(coeffs=[3.10527,0.0310739,-2.07887e-05,6.7313e-09,-8.3228e-13,28773.3,9.97046], Tmin=(574.114,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (241.217,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 4} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O -1.48945900 0.12626400 -0.82630100 +O 0.27578000 -0.88610300 -1.07376200 +N -0.29275500 -0.00568100 -0.24053900 +N 0.36020200 1.28185300 -0.14160700 +N -0.30480800 -0.52957400 1.10825800 +H 0.34186200 1.62512100 -1.09948000 +H 1.32410200 1.06992000 0.11278500 +H -0.75788400 -1.43453800 1.00124100 +H -0.92678800 0.08976000 1.62623500 +""", +) + +entry( + index = 83, + label = "[O-][Np][[O]][N][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u1 p1 c0 {1,S} {8,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89709,0.00607011,9.72829e-05,-2.02221e-07,1.22742e-10,55045.4,10.4713], Tmin=(10,'K'), Tmax=(569.555,'K')), + NASAPolynomial(coeffs=[4.40812,0.0261962,-1.81786e-05,6.03326e-09,-7.58416e-13,54602.6,4.9168], Tmin=(569.555,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (457.633,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.10853300 0.06886800 1.55818000 +O 0.99141600 1.00524900 -0.04533500 +N -0.00258500 0.12449300 0.22533200 +N -1.31525900 0.51724100 -0.16487500 +N 0.31693300 -1.07077000 -0.48261600 +H -1.31653000 0.53548700 -1.18274000 +H -1.42611500 1.45767700 0.20710000 +H 1.09440800 -1.42317700 0.09010500 +""", +) + +entry( + index = 84, + label = "[O-][NHp][N[NH]][O]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u1 p1 c0 {2,S} {8,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91456,0.00529136,9.61406e-05,-2.05619e-07,1.31765e-10,53924.9,11.4153], Tmin=(10,'K'), Tmax=(523.437,'K')), + NASAPolynomial(coeffs=[3.43927,0.0270111,-1.79342e-05,5.6867e-09,-6.87034e-13,53726.8,11.0337], Tmin=(523.437,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (448.329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.47304500 0.02579900 -1.32822800 +O -1.72942300 0.06012700 0.70768500 +N -0.87208900 -0.39962600 -0.21802500 +N 0.48441300 0.14535300 -0.08291200 +N 1.19758900 -0.59158500 0.77588300 +H -0.72537100 -1.42352200 -0.15968500 +H 0.36746200 1.15551300 0.03798800 +H 1.99835100 -0.01808900 1.04896500 +""", +) + +entry( + index = 85, + label = "[N]NN[O]O", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {1,S} {8,S} +5 N u2 p1 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81994,0.0134503,0.000113497,-3.48174e-07,2.98903e-10,41805.9,11.5944], Tmin=(10,'K'), Tmax=(416.223,'K')), + NASAPolynomial(coeffs=[5.29768,0.0244,-1.66053e-05,5.39145e-09,-6.63033e-13,41465.1,3.14328], Tmin=(416.223,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (347.593,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 1, 'H-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.53833500 1.32003600 -0.12173800 +O 1.23383800 -0.75353900 0.37449000 +N 0.23129300 -0.04884300 -0.34842700 +N -0.97541800 -0.29918900 0.38109200 +N -2.08696900 0.05381200 -0.27256900 +H -0.90768600 0.09467900 1.32884300 +H 0.91041100 1.60152200 -0.96625400 +H 1.42874900 -1.49350900 -0.21341500 +""", +) + +entry( + index = 86, + label = "O1N[N]1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07006,-0.00522602,4.41525e-05,-6.29155e-08,2.89434e-11,47537.4,7.70749], Tmin=(10,'K'), Tmax=(692.923,'K')), + NASAPolynomial(coeffs=[2.62562,0.0107372,-6.90977e-06,2.0925e-09,-2.40361e-13,47554.5,12.8253], Tmin=(692.923,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (395.257,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N-O': 2, 'N-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.79734500 0.66147700 -0.02816400 +N 0.41813000 -0.03915900 0.45251900 +N -0.70755700 -0.69249500 -0.10042200 +H 1.08677200 0.07017600 -0.32393300 +""", +) + +entry( + index = 87, + label = "[N-][[NH2p]N][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p2 c-1 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45736,0.0496325,-0.000145363,2.34021e-07,-1.38653e-10,17966.5,10.885], Tmin=(10,'K'), Tmax=(524.414,'K')), + NASAPolynomial(coeffs=[5.4623,0.0182006,-9.29408e-06,2.35597e-09,-2.36991e-13,17978.1,4.62232], Tmin=(524.414,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (149.361,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 4, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.67548100 0.69686200 -2.25613900 +N -0.14525000 -0.73317800 0.26576000 +N 1.13582000 -0.16514500 0.01508600 +N -1.43131300 -0.05047400 -1.79182700 +H -0.03488800 -1.70446700 0.52845100 +H -0.67707800 -0.24571700 0.98033500 +H 1.45139300 0.40393100 0.79536700 +H 1.04610800 0.44652200 -0.79430000 +""", +) + +entry( + index = 88, + label = "[N-][[NH2p]ON][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 N u0 p2 c-1 {1,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64546,0.0469517,0.000482918,-5.53538e-06,1.45942e-08,20123.4,10.6486], Tmin=(10,'K'), Tmax=(153.197,'K')), + NASAPolynomial(coeffs=[7.85657,0.0169595,-6.33743e-06,7.19129e-10,3.56039e-14,19900.6,-4.82981], Tmin=(153.197,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (171.917,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.59386000 -0.40364500 -0.58687800 +O -1.48568500 -0.55635800 3.29877800 +N -0.78409600 -0.30121400 -0.13886800 +N 1.48428000 -0.08790500 0.45870300 +N -0.92213200 -1.28169900 2.60874800 +H -1.18527500 -1.20686500 -0.37946200 +H -1.20267000 0.37889900 -0.77363900 +H 1.25961400 0.86134500 0.75975300 +H 1.24778500 -0.70183600 1.23902500 +""", +) + +entry( + index = 89, + label = "[O-][NH2p][NH2p][N-][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p0 c+1 {1,S} {6,S} {7,S} {8,S} +3 N u0 p2 c-1 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p3 c-1 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.22081,0.0817542,-0.000363588,7.86736e-07,-6.00441e-10,19445.4,13.2235], Tmin=(10,'K'), Tmax=(421.712,'K')), + NASAPolynomial(coeffs=[5.0363,0.0238325,-1.27912e-05,3.31212e-09,-3.33764e-13,19654.2,10.3234], Tmin=(421.712,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (161.659,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.74004300 -1.08253400 0.65459500 +O 1.69074600 1.76559900 -1.96466500 +N 0.55744700 -0.37837000 0.68480400 +N -0.89538900 -0.12024600 0.38184900 +N 1.05597400 0.81081200 -1.91584400 +H 0.52985700 -0.64476500 1.67078300 +H 0.71805600 -1.26281700 0.19977300 +H -1.06669100 0.76079400 0.90034600 +H -0.85133400 0.14662600 -0.61788500 +""", +) + +entry( + index = 90, + label = "[O]NN[[O]]N", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {5,S} {8,S} +4 O u1 p2 c0 {1,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86254,0.0105712,0.000119452,-3.79107e-07,3.5433e-10,31898.6,11.3355], Tmin=(10,'K'), Tmax=(367.5,'K')), + NASAPolynomial(coeffs=[4.20868,0.0253637,-1.66805e-05,5.26949e-09,-6.35735e-13,31747.8,8.30692], Tmin=(367.5,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (265.236,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.17544600 -0.35794100 1.01392400 +O 0.57053800 0.02526900 -1.82363200 +N -0.08576500 -0.58916000 0.47650700 +N 1.03342600 0.13166500 0.88126900 +N -0.22511200 -0.64282500 -1.14985800 +H 1.73891000 0.05461000 0.15318500 +H 0.77333200 1.10783400 1.02136000 +H -1.24401300 -0.56289000 -1.30834900 +""", +) + +entry( + index = 91, + label = "ONN[[O]]N", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85497,0.0118492,0.000117329,-3.62146e-07,3.33678e-10,17658.2,11.3881], Tmin=(10,'K'), Tmax=(364.045,'K')), + NASAPolynomial(coeffs=[3.72235,0.0290741,-1.86132e-05,5.77606e-09,-6.88446e-13,17563.3,10.4589], Tmin=(364.045,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (146.834,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.77291400 -0.78333200 -1.55518800 +O -0.25233800 0.73855500 1.48797900 +N 0.02808300 0.12240200 0.43252500 +N -0.95819800 0.28071700 -0.63840600 +N 1.35020200 0.24103400 -0.10481700 +H -1.82796500 0.05465900 -0.15586900 +H 1.84769300 0.82132600 0.56633500 +H 1.75805100 -0.68998000 -0.09443500 +H -0.32227600 -0.34776800 -2.28781000 +""", +) + +entry( + index = 92, + label = "[NH]N[[O]]N", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93566,0.00389693,7.38116e-05,-1.52186e-07,9.42872e-11,47167.2,9.9432], Tmin=(10,'K'), Tmax=(540.737,'K')), + NASAPolynomial(coeffs=[3.50432,0.0212813,-1.37856e-05,4.35329e-09,-5.28648e-13,47006.4,9.84022], Tmin=(540.737,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (392.147,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.86148500 1.37838500 -0.30845000 +N 0.25055700 0.25181000 -0.44011200 +N -1.16124100 0.20428600 -0.37185200 +N 0.82424700 -0.73039600 0.37181600 +H -1.43299800 0.31276500 0.60783600 +H -1.48455000 1.01513600 -0.89174800 +H 1.79558700 -0.76529700 0.03885000 +""", +) + +entry( + index = 93, + label = "[N-]1O[N][Np]1=O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,D} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95793,0.00230284,5.06776e-05,-9.09182e-08,4.8089e-11,62259.9,9.09076], Tmin=(10,'K'), Tmax=(628.7,'K')), + NASAPolynomial(coeffs=[2.93888,0.0192758,-1.48442e-05,5.09819e-09,-6.44201e-13,62180.7,11.8855], Tmin=(628.7,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (517.638,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'N=O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.37758500 -0.01838600 0.04776600 +O 1.71229200 0.06041600 -0.06179200 +N 0.51373200 -0.02020000 -0.01607000 +N -0.52222800 1.00636900 -0.04718200 +N -0.32621100 -1.02819900 0.07727700 +""", +) + +entry( + index = 94, + label = "[N-]=[Np]1[N]OO1", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,D} +2 O u0 p2 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 N u0 p2 c-1 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9419,0.00323255,5.64029e-05,-1.0822e-07,5.99712e-11,90004.7,9.13979], Tmin=(10,'K'), Tmax=(621.046,'K')), + NASAPolynomial(coeffs=[3.87939,0.0180516,-1.42089e-05,4.95648e-09,-6.33596e-13,89734.4,7.17329], Tmin=(621.046,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (748.315,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'O-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.41485400 -1.03188900 0.04766500 +O -1.44198100 0.01260300 -0.05176400 +N 0.51166100 0.07179700 0.01376100 +N -0.40077800 1.00696900 -0.07496900 +N 1.74595200 -0.05947900 0.06530800 +""", +) + +entry( + index = 95, + label = "[O-][NHp][N[O]]N", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {6,S} {9,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89965,0.00984002,0.000166975,-6.79048e-07,8.82966e-10,25307.6,10.827], Tmin=(10,'K'), Tmax=(244.165,'K')), + NASAPolynomial(coeffs=[3.35468,0.0293984,-1.84864e-05,5.64791e-09,-6.65807e-13,25302.5,12.0389], Tmin=(244.165,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (210.439,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.92591200 -0.88383000 0.99405400 +O 0.08707600 1.16085800 -1.55259500 +N -0.08848100 -0.73910900 0.26000100 +N -1.11872800 0.13636700 0.69435600 +N 0.54464100 0.03965200 -1.32241200 +H -0.50364100 -1.58914000 -0.13589600 +H -1.34643700 0.74075900 -0.10527700 +H -0.66487300 0.71381200 1.40048300 +H 1.54989000 0.01428900 -1.02340800 +""", +) + +entry( + index = 96, + label = "[O]NN[O]N", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {9,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89521,0.00652803,0.000110479,-2.41742e-07,1.57552e-10,17969.9,11.172], Tmin=(10,'K'), Tmax=(520.802,'K')), + NASAPolynomial(coeffs=[3.83062,0.0292589,-1.90298e-05,6.01584e-09,-7.29972e-13,17675.1,8.54647], Tmin=(520.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (149.378,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.46553100 1.74646100 -0.02947900 +O -1.10810100 -0.75382500 0.14915700 +N 0.13673500 1.03075100 1.02591300 +N -0.03406900 -0.37348800 0.70177700 +N -0.53267400 1.22692900 2.26027600 +H 0.38933400 -0.95636300 1.42561700 +H -1.54596500 1.20954900 2.11902000 +H -0.26218600 2.14640900 2.59199700 +H -1.21925900 1.18811500 -0.30910800 +""", +) + +entry( + index = 97, + label = "[N-][[NH2p][NH]]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u0 p2 c-1 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92806,0.00457475,8.86401e-05,-1.93016e-07,1.27968e-10,48433,9.81763], Tmin=(10,'K'), Tmax=(499.634,'K')), + NASAPolynomial(coeffs=[3.30385,0.0243522,-1.51088e-05,4.62439e-09,-5.49268e-13,48310.9,10.5498], Tmin=(499.634,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (402.675,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.65439500 -0.35042900 -0.30379000 +N -0.46112500 -0.57888700 0.35037300 +N 0.36302100 -0.39838600 -0.85871100 +N -0.88082900 0.69167200 0.80055000 +H 0.07014400 -1.16986200 1.01262300 +H -1.28693900 -1.09081800 0.04225200 +H -0.00643100 1.09701800 1.14932600 +H 2.13432400 0.24278500 -0.89269900 +""", +) + +entry( + index = 98, + label = "[N-][NHp]=NO", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,D} {4,S} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 N u1 p2 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95494,0.00260656,5.6815e-05,-1.07785e-07,6.1638e-11,48449.4,8.60884], Tmin=(10,'K'), Tmax=(576.671,'K')), + NASAPolynomial(coeffs=[3.1069,0.0189365,-1.28374e-05,4.15378e-09,-5.10149e-13,48373.5,10.7271], Tmin=(576.671,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (402.812,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N=N': 1, 'H-N': 1, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.58190400 0.84619700 1.70852500 +N -0.71532800 0.39791200 -0.39484100 +N 0.02004300 0.15575400 0.64556400 +N -1.77812400 1.09325800 -0.55511800 +H -0.34349000 -0.07333400 -1.22549200 +H 0.00388200 0.62852200 2.44092800 +""", +) + +entry( + index = 99, + label = "N[N][N]O", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u1 p1 c0 {1,S} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92295,0.00462014,7.6785e-05,-1.61135e-07,9.97554e-11,40759.9,9.85704], Tmin=(10,'K'), Tmax=(553.734,'K')), + NASAPolynomial(coeffs=[4.0993,0.0206958,-1.37598e-05,4.4594e-09,-5.53033e-13,40474.4,6.70875], Tmin=(553.734,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (338.868,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.44468100 -0.64018400 -2.81549300 +N 0.70748700 0.53613700 -0.40323900 +N -0.02526600 -0.60412400 -0.60168000 +N -0.97257200 -0.42205700 -1.54105200 +H 1.19430400 0.51712900 0.48340700 +H 0.22270700 1.40894900 -0.60278700 +H 0.46383000 -0.96720200 -2.68972400 +""", +) + +entry( + index = 100, + label = "O[N]N[[O]]N", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u1 p1 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87085,0.00925935,0.000111424,-3.05893e-07,2.46018e-10,33843.5,11.3397], Tmin=(10,'K'), Tmax=(429.103,'K')), + NASAPolynomial(coeffs=[4.37412,0.0252289,-1.66237e-05,5.25432e-09,-6.33704e-13,33610.1,7.12105], Tmin=(429.103,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (281.385,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.20552000 2.23925300 0.58438700 +O -1.25158700 2.02997800 0.50784100 +N -0.70078300 0.90660000 0.51468400 +N -1.23109900 -0.07158500 -0.30396200 +N 0.92007000 0.97347000 0.36810600 +H -0.53731600 -0.80141400 -0.42596500 +H -1.52678600 0.32922200 -1.19306200 +H 0.32758600 2.69493600 0.75820200 +""", +) + +entry( + index = 101, + label = "[O][N-][NH2p][N]O", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32409,0.0665563,-0.000225778,4.08044e-07,-2.75014e-10,23755.8,12.9901], Tmin=(10,'K'), Tmax=(443.976,'K')), + NASAPolynomial(coeffs=[6.73127,0.0194983,-1.15117e-05,3.30299e-09,-3.68058e-13,23614.5,1.13498], Tmin=(443.976,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (197.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.68596300 -0.20982300 -0.19093200 +O -1.42072000 1.84394400 1.36878800 +N -0.41357400 -0.66114300 -0.74949000 +N 0.84191300 -1.22271400 -0.58133200 +N -0.57141300 1.08306100 1.51944200 +H -1.05054300 -1.38870000 -1.05488100 +H -0.40919600 0.11283100 -1.41846300 +H 1.14937000 0.43950700 0.30150300 +""", +) + +entry( + index = 102, + label = "O[N]N[O]N", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u1 p1 c0 {1,S} {5,S} +4 O u0 p2 c0 {1,S} {8,S} +5 O u0 p2 c0 {3,S} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84176,0.0106676,0.000128338,-3.36546e-07,2.53654e-10,18262.7,10.8347], Tmin=(10,'K'), Tmax=(469.001,'K')), + NASAPolynomial(coeffs=[5.46895,0.0264964,-1.72983e-05,5.52505e-09,-6.76968e-13,17783.3,0.733381], Tmin=(469.001,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (151.819,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.10237000 -1.51515700 0.18836400 +O 0.55492800 -1.34587700 0.39648900 +N 2.33387800 -0.43975500 -0.48991500 +N 3.12224000 0.69951700 -0.53532700 +N 1.18129900 -0.12826100 0.16904000 +H 3.53526600 0.87298200 0.38168300 +H 3.85853400 0.52672400 -1.20890200 +H 2.62616300 -2.31263200 -0.07668100 +H -0.28632600 -1.07520600 0.78052400 +""", +) + +entry( + index = 103, + label = "O[N-][NH2p][N]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {6,S} {7,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {8,S} +5 O u0 p2 c0 {3,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81143,0.0147431,0.000125189,-3.99692e-07,3.62804e-10,39599.6,10.4542], Tmin=(10,'K'), Tmax=(388.513,'K')), + NASAPolynomial(coeffs=[4.88066,0.0278036,-1.81632e-05,5.74948e-09,-6.96368e-13,39334.9,3.96889], Tmin=(388.513,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (329.261,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 2} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O -2.10647500 -1.22552100 2.58733400 +O -0.95123800 2.25620800 4.32026100 +N -1.47905000 0.08610400 4.28300500 +N -2.53662400 -0.08428000 3.29694300 +N -0.51230200 1.03923900 3.75694200 +H -1.00505300 -0.80975600 4.43916900 +H -1.89179200 0.45406100 5.14664600 +H -2.09175900 -0.94526500 1.66466900 +H -1.06676300 2.84457000 3.56491000 +""", +) + +entry( + index = 104, + label = "[NH]OON=N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,D} +4 N u1 p1 c0 {2,S} {6,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82049,0.0144429,8.2468e-05,-2.78318e-07,2.5397e-10,51733.3,11.0633], Tmin=(10,'K'), Tmax=(394.712,'K')), + NASAPolynomial(coeffs=[4.94552,0.0215465,-1.48492e-05,4.82338e-09,-5.91714e-13,51500.4,4.85555], Tmin=(394.712,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (430.142,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 2, 'N=N': 1, 'H-N': 2, 'O-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.39314900 -0.88399100 1.24861400 +O -1.04866100 -0.01117000 0.24004300 +N 0.86224700 -1.40322300 0.83624100 +N -1.99859600 -0.74973400 -0.36991500 +N 1.29883800 -1.15753200 -0.26490500 +H -2.44326900 -0.00610300 -0.93318800 +H 0.66942300 -0.55604500 -0.82255300 +""", +) + +entry( + index = 105, + label = "NON[[O]][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 N u1 p1 c0 {1,S} {8,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87266,0.00848212,0.00011056,-2.78721e-07,2.04156e-10,50401,11.4104], Tmin=(10,'K'), Tmax=(476.268,'K')), + NASAPolynomial(coeffs=[4.80432,0.0247385,-1.64823e-05,5.27256e-09,-6.42926e-13,50039.2,4.73951], Tmin=(476.268,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (419.035,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.63360900 0.94882200 0.31306300 +O -0.28449300 -1.06106300 0.98757200 +N -0.52095900 0.13538500 0.67573500 +N 1.41484200 0.35159000 -0.69891400 +N -1.49871900 0.22343700 -0.33434100 +H 1.68196200 -0.57286300 -0.36092500 +H 0.81153900 0.24352600 -1.51510200 +H -2.36014400 -0.07380300 0.14309900 +""", +) + +entry( + index = 106, + label = "[O]NN[O][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u1 p1 c0 {1,S} {8,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87182,0.00830738,0.000109354,-2.67041e-07,1.88575e-10,35961.5,11.3083], Tmin=(10,'K'), Tmax=(496.521,'K')), + NASAPolynomial(coeffs=[5.03752,0.0244274,-1.64143e-05,5.3031e-09,-6.52498e-13,35531.2,3.33396], Tmin=(496.521,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (298.97,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.23695900 -0.48669200 0.36018700 +O -1.11547700 0.22077100 1.56893800 +N -0.00751700 -0.32005000 -0.38491800 +N -0.93558700 0.50001500 0.36388300 +N 0.13091200 0.15143300 -1.59715800 +H -0.93930600 1.47427600 0.03408300 +H 0.98539000 -1.11913600 1.04844600 +H 0.99381700 -0.26088800 -1.95732600 +""", +) + +entry( + index = 107, + label = "ONN[[O]][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 N u1 p1 c0 {1,S} {8,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88324,0.00750192,0.000105945,-2.51024e-07,1.73614e-10,43297.8,11.2769], Tmin=(10,'K'), Tmax=(501.618,'K')), + NASAPolynomial(coeffs=[4.6163,0.0251148,-1.68714e-05,5.43348e-09,-6.65548e-13,42929.2,5.30422], Tmin=(501.618,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (359.969,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.94529200 1.29500700 -0.97149800 +O -0.70192300 -0.93167500 -0.26717700 +N 0.20351300 -0.38456900 0.46814600 +N 0.45442800 1.00873800 0.34675700 +N 1.39537100 -1.11620600 0.47528700 +H -0.48152000 1.41095000 0.33409300 +H 1.88988300 1.41411700 -0.81944500 +H 1.08495500 -2.05152200 0.76571600 +""", +) + +entry( + index = 108, + label = "[O]NN=N[O]", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89371,0.00782407,7.87531e-05,-2.25389e-07,1.85889e-10,41321.7,9.93352], Tmin=(10,'K'), Tmax=(421.376,'K')), + NASAPolynomial(coeffs=[4.34947,0.018525,-1.28333e-05,4.14461e-09,-5.04577e-13,41149.9,6.54556], Tmin=(421.376,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (343.566,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.72835800 -0.54308200 0.64952500 +O 1.84018800 2.05654800 -0.04163900 +N -0.60659800 -0.23332400 0.20157100 +N -0.06106000 0.97990800 0.46680900 +N 1.08251400 1.10973300 -0.07440900 +H -0.06586000 -0.88616200 -0.37906500 +""", +) + +entry( + index = 109, + label = "ON=[Np][O][N-]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {5,S} +2 N u0 p1 c0 {1,D} {4,S} +3 O u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {2,S} {7,S} +5 N u1 p2 c-1 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81777,0.0134495,0.000101796,-3.23442e-07,2.78757e-10,38936.4,11.6174], Tmin=(10,'K'), Tmax=(424.558,'K')), + NASAPolynomial(coeffs=[5.93623,0.0198572,-1.3999e-05,4.66557e-09,-5.84188e-13,38518.9,0.413419], Tmin=(424.558,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (323.731,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-O': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.97955100 0.27989800 -0.11088000 +O -1.28435100 -1.54780400 0.08897400 +N -2.09719600 0.01690200 -1.34547100 +N -1.14426300 -1.04441800 -1.16719500 +N -2.19456700 0.62309000 -2.33166700 +H -2.69963900 -0.35334300 0.56670400 +H -0.61701600 -2.24862900 0.13133700 +""", +) + +entry( + index = 110, + label = "[NH-][Np][=O][N]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,D} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,S} {6,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94681,0.00300803,7.22802e-05,-1.31377e-07,7.20602e-11,26595.6,9.54654], Tmin=(10,'K'), Tmax=(593.772,'K')), + NASAPolynomial(coeffs=[2.32196,0.02646,-1.85576e-05,6.08448e-09,-7.50732e-13,26568.1,14.6821], Tmin=(593.772,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 1, 'H-O': 1, 'N=O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.52719700 2.33555400 0.80732300 +O 1.51075000 1.07763200 0.64408900 +N 0.47829800 0.41170000 0.39072600 +N -0.79012800 1.09396600 0.46636500 +N 0.36477000 -0.80431100 0.06817700 +H 1.32109600 -1.17294300 0.04873700 +H 0.47536900 2.37818300 0.89759100 +""", +) + +entry( + index = 111, + label = "[O]N[Np][=[N-]]O", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,D} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p2 c-1 {1,D} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86466,0.00949545,0.000101714,-2.8877e-07,2.32423e-10,33989.6,10.7536], Tmin=(10,'K'), Tmax=(443.448,'K')), + NASAPolynomial(coeffs=[5.33636,0.0198523,-1.32561e-05,4.24719e-09,-5.19338e-13,33626.7,2.23034], Tmin=(443.448,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (282.594,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'N=N': 1, 'H-N': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.07938000 1.07868600 0.14170600 +O 1.51141500 0.63122000 -0.23257300 +N -0.78462800 -0.31030600 0.08335000 +N 0.89672400 -0.37349000 0.16174100 +N -1.48096600 -1.22069500 0.03721300 +H 1.13496500 -1.29993100 -0.23406400 +H -0.19813000 1.49451700 0.04262700 +""", +) + +entry( + index = 112, + label = "NO[N]NO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82253,0.0148528,0.000119496,-4.06439e-07,3.98883e-10,29596.9,11.1965], Tmin=(10,'K'), Tmax=(352.966,'K')), + NASAPolynomial(coeffs=[4.3048,0.0283245,-1.82312e-05,5.69424e-09,-6.82794e-13,29444.9,7.70098], Tmin=(352.966,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (246.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.43955200 2.10191000 -0.73778300 +O -1.26625400 -0.29380000 0.44383000 +N -1.64525200 -0.06755300 -0.94035400 +N -0.96314300 3.29644900 -1.33126200 +N -1.08200900 1.00905100 -1.52841000 +H -1.30271900 -0.88235300 -1.43994100 +H 0.05187700 3.19742300 -1.37282400 +H -1.29624000 3.27417500 -2.29623400 +H -2.01408600 0.07453400 0.92810500 +""", +) + +entry( + index = 113, + label = "[O][N-][NHp][O]N", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {9,S} +4 N u0 p2 c-1 {1,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {4,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39963,0.0553316,-0.000141535,2.15847e-07,-1.26403e-10,10476.2,12.2627], Tmin=(10,'K'), Tmax=(506.843,'K')), + NASAPolynomial(coeffs=[6.07961,0.0230633,-1.31332e-05,3.67725e-09,-4.03037e-13,10347.3,2.56323], Tmin=(506.843,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (87.0775,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.26363000 0.91409500 -0.29491600 +O -0.72697000 -0.87800800 -1.63514500 +N 0.52872600 0.27877200 0.77542300 +N -0.24105800 1.19052600 1.50073700 +N -1.21532400 -0.97340200 -0.58953400 +H 1.26939600 -0.04853400 1.38723500 +H 0.24351500 2.08279900 1.59811300 +H -1.10811600 1.34263600 0.99639300 +H 0.82310800 0.59492900 -1.09559000 +""", +) + +entry( + index = 114, + label = "[NH]O[N]NO", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 O u0 p2 c0 {1,S} {7,S} +5 N u1 p1 c0 {3,S} {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=[3.88805,0.00694118,0.000103016,-2.31549e-07,1.51885e-10,50118.9,11.2806], Tmin=(10,'K'), Tmax=(528.695,'K')), + NASAPolynomial(coeffs=[4.60533,0.0254189,-1.72294e-05,5.59689e-09,-6.91298e-13,49709,5.11784], Tmin=(528.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (416.676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 3, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.32773700 -0.21841100 0.07569200 +O 1.78396700 2.15982400 -0.55220200 +N 0.54613700 2.01532600 0.16058300 +N 0.26728900 0.96284700 0.90584000 +N 1.60101000 -0.50230300 -0.31024800 +H 0.41279800 2.86645900 0.69787200 +H 2.10800900 1.23390100 -0.61941900 +H 1.45594300 -1.37478100 -0.83166800 +""", +) + +entry( + index = 115, + label = "[O][N-][NHp][O][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u1 p1 c0 {1,S} {7,S} +4 N u0 p2 c-1 {1,S} {6,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.41281,0.0548513,-0.000145684,2.21877e-07,-1.30583e-10,28403.3,12.6377], Tmin=(10,'K'), Tmax=(486.697,'K')), + NASAPolynomial(coeffs=[6.68207,0.0196899,-1.17588e-05,3.42076e-09,-3.8626e-13,28183.3,0.228634], Tmin=(486.697,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (236.135,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.52433100 -0.60153500 -1.04386200 +O 0.14383400 2.24319800 -0.62780100 +N 0.06843600 -0.61765300 0.25238100 +N 1.08039800 -1.43089600 0.45808300 +N 0.32519000 1.93959800 0.47949000 +H -0.66274400 -0.68742900 0.95551700 +H 1.55695100 -1.51787100 -0.44445700 +H -0.47050400 0.32756300 -1.31933400 +""", +) + +entry( + index = 116, + label = "[O-][NHp][NO][NH]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u1 p1 c0 {1,S} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59201,0.0363113,-6.07826e-05,8.40082e-08,-4.87512e-11,14153.2,10.8827], Tmin=(10,'K'), Tmax=(529.609,'K')), + NASAPolynomial(coeffs=[4.02631,0.0266814,-1.55236e-05,4.39821e-09,-4.85214e-13,14196.2,9.90422], Tmin=(529.609,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (117.652,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 3, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -1.97797900 0.31673600 0.74146400 +O -0.05342500 -0.56605000 -0.98625400 +N 0.78177900 -0.90380800 -0.10462300 +N -1.11751000 -0.02910000 1.72666600 +N 1.92044200 -1.40202400 -0.26041300 +H 0.45668500 -0.73556700 0.87520100 +H -1.62621400 0.21530600 2.58130200 +H 2.05643700 -1.48925700 -1.27666200 +H -1.48379100 0.07958800 -0.07869300 +""", +) + +entry( + index = 117, + label = "[NH]ON=N[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u1 p1 c0 {1,S} {6,S} +4 N u0 p1 c0 {2,D} {5,S} +5 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83906,0.0131989,4.34469e-05,-1.33335e-07,1.03636e-10,55832.5,10.3154], Tmin=(10,'K'), Tmax=(468.238,'K')), + NASAPolynomial(coeffs=[4.74888,0.0180599,-1.25956e-05,4.07835e-09,-4.96279e-13,55608.8,5.13754], Tmin=(468.238,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (464.202,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 3, 'H-N': 1, 'N=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.53464700 -0.71818000 -0.32587000 +O -2.47682800 0.64761700 0.14911000 +N -0.32209000 0.15862800 0.39966500 +N 1.76789500 -0.64576300 0.24352900 +N -1.44545000 0.08432700 -0.12907800 +H 2.25875700 -1.31112500 -0.36926700 +""", +) + +entry( + index = 118, + label = "[O-][NHp][[N]O][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {5,S} {6,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90536,0.00600527,0.000101069,-2.26127e-07,1.50862e-10,56292.8,11.7268], Tmin=(10,'K'), Tmax=(506.374,'K')), + NASAPolynomial(coeffs=[3.69847,0.0269083,-1.79295e-05,5.68747e-09,-6.86559e-13,56066.7,10.1448], Tmin=(506.374,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (468.018,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.54589000 0.63807400 0.84729600 +O 0.55857300 -1.98781700 0.53938500 +N -0.14774900 -1.00495500 0.00448700 +N -0.28553900 0.24052500 0.96434800 +N -1.36893200 -1.61134900 -0.37379400 +H 0.29079800 -0.61985700 -0.84331700 +H -1.65506900 -2.06118700 0.50667000 +H -2.02318600 -0.02493800 0.26650300 +""", +) + +entry( + index = 119, + label = "NO[N]ON", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {5,S} +5 N u1 p1 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81899,0.0188535,0.000157123,-8.23173e-07,1.23682e-09,38537.3,10.9952], Tmin=(10,'K'), Tmax=(234.269,'K')), + NASAPolynomial(coeffs=[4.34673,0.0280057,-1.77738e-05,5.48501e-09,-6.52234e-13,38462.7,8.1513], Tmin=(234.269,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (320.443,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 4, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.68590600 1.44385500 1.61929800 +O 0.88748900 2.37780600 0.40990200 +N -1.56833900 2.55825500 1.20416700 +N 1.85825900 2.16796200 -0.60141400 +N 0.27449200 1.15773500 0.72985100 +H -1.14771800 3.37415000 1.64945800 +H -2.39591700 2.32614600 1.75122100 +H 1.34607300 1.79864300 -1.40300700 +H 2.45506500 1.41336700 -0.25954100 +""", +) + +entry( + index = 120, + label = "[NH]O[N]ON", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82185,0.014125,0.000104321,-3.36741e-07,3.05333e-10,59092.3,11.5082], Tmin=(10,'K'), Tmax=(389.739,'K')), + NASAPolynomial(coeffs=[4.74779,0.025112,-1.6827e-05,5.38437e-09,-6.55009e-13,58864.5,5.91714], Tmin=(389.739,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (491.33,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 4, 'H-N': 3} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.70679200 0.88016500 -0.68640300 +O 1.20446500 -0.08715500 0.10220500 +N -1.37702500 0.30806900 0.44774300 +N 0.66468900 0.88907100 -0.75023500 +N 1.40181300 0.41682300 1.37226600 +H -1.14776600 -0.68538200 0.43402100 +H -0.92616500 0.71093100 1.27041600 +H 1.89557100 -0.38387000 1.79192100 +""", +) + +entry( + index = 121, + label = "[N]1N[N]1", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {3,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08232,-0.0060512,4.73736e-05,-6.66215e-08,3.02238e-11,73984.7,7.27864], Tmin=(10,'K'), Tmax=(707.141,'K')), + NASAPolynomial(coeffs=[2.60914,0.0109761,-7.18705e-06,2.2028e-09,-2.5488e-13,73975.7,12.3384], Tmin=(707.141,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (615.155,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N-N': 3} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.32181600 -0.00377000 0.32097100 +N -0.73757900 0.75383800 -0.08180600 +N -0.78035300 -0.71195800 -0.05613600 +H 1.20960200 -0.03864200 -0.19094900 +""", +) + +entry( + index = 122, + label = "N1=N[N]1", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99977,-0.000393549,2.49013e-05,-5.12354e-08,3.27209e-11,65959.2,5.90792], Tmin=(10,'K'), Tmax=(516.906,'K')), + NASAPolynomial(coeffs=[3.79769,0.00531829,-3.71091e-06,1.19113e-09,-1.43441e-13,65924.7,6.21346], Tmin=(516.906,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (548.412,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N=N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +N -0.52700000 -0.53610500 -0.02346100 +N -0.34189900 0.66973400 -0.01579900 +N 0.86889900 -0.13362900 0.03926000 +""", +) + +entry( + index = 123, + label = "[N-][NHp]=[N]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 N u1 p2 c-1 {1,S} +3 N u1 p1 c0 {1,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06236,-0.00464774,4.14859e-05,-5.88734e-08,2.69621e-11,77668.6,6.56607], Tmin=(10,'K'), Tmax=(691.736,'K')), + NASAPolynomial(coeffs=[2.57344,0.0108118,-6.89082e-06,2.06524e-09,-2.35298e-13,77710.7,12.0159], Tmin=(691.736,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (645.781,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'N=N': 1, 'N-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +N 0.00340800 -0.01194000 -0.00014200 +N 1.26835200 -0.16609900 -0.00872000 +N -0.98883100 -0.81154900 -0.00294600 +H -0.28368000 0.99221800 0.01184000 +""", +) + +entry( + index = 124, + label = "[NH]NN[O]O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {8,S} +4 O u0 p2 c0 {1,S} {7,S} +5 N u1 p1 c0 {2,S} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88617,0.00682764,0.000110481,-2.33518e-07,1.44996e-10,22114.5,10.7117], Tmin=(10,'K'), Tmax=(554.343,'K')), + NASAPolynomial(coeffs=[4.31168,0.0293611,-1.97743e-05,6.44951e-09,-8.02159e-13,21673.9,5.36158], Tmin=(554.343,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (183.827,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.01010800 -1.10998700 2.04885500 +O -0.49748800 -1.62058900 0.41095200 +N -1.02814200 -0.57717500 1.21153200 +N -1.69448000 0.34595500 0.33827100 +N -2.69087500 -0.18893100 -0.37131200 +H -1.01581200 0.97915400 -0.07795400 +H -1.24159500 -1.93779100 -0.13381600 +H -2.77672900 -1.29995200 1.47489800 +H -2.97130700 0.49777700 -1.07095700 +""", +) + +entry( + index = 125, + label = "N[N]N[O]O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {9,S} +5 O u0 p2 c0 {1,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84522,0.00990643,0.000124974,-3.05049e-07,2.1336e-10,17860,10.7546], Tmin=(10,'K'), Tmax=(507.076,'K')), + NASAPolynomial(coeffs=[5.79075,0.0263067,-1.74529e-05,5.67366e-09,-7.06648e-13,17254.5,-1.3348], Tmin=(507.076,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (148.456,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'H-O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.93431400 1.87125900 0.54272500 +O -3.85980900 0.91584000 -1.35744600 +N -3.08332400 0.65783000 -0.11647900 +N -1.87756200 -0.71403500 -1.43212600 +N -1.82188100 0.23829700 -0.47530700 +H -1.12272800 -1.38008700 -1.35155900 +H -2.79044400 -1.08412900 -1.67246300 +H -4.76263400 0.87428400 -1.01840200 +H -2.28748500 2.37431100 0.01649500 +""", +) + +entry( + index = 126, + label = "[O-]N[[NH2p]N][O]", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 O u0 p3 c-1 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30988,0.0689153,-0.000248158,4.77549e-07,-3.34778e-10,9332.29,12.3268], Tmin=(10,'K'), Tmax=(445.847,'K')), + NASAPolynomial(coeffs=[5.68088,0.0233248,-1.29561e-05,3.51588e-09,-3.73308e-13,9362.57,5.51397], Tmin=(445.847,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (77.5776,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.63245500 0.29948100 -0.71700000 +O 1.39446500 -1.50967900 -0.61527300 +N -0.41421900 0.75231600 0.31100900 +N 1.67036700 -0.37969000 -0.91422400 +N -1.39915600 -0.24634300 0.03179200 +H -0.23762200 0.87229400 1.30583700 +H -0.73516000 1.63557200 -0.06722600 +H -2.04163500 -0.36946500 0.81009200 +H -0.90498300 -1.12208500 -0.10908000 +""", +) + +entry( + index = 127, + label = "[NH-][Np]1[[O]]NO1", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 N u0 p2 c-1 {1,S} {7,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92237,0.00491643,8.4323e-05,-1.87412e-07,1.24418e-10,28884,10.6801], Tmin=(10,'K'), Tmax=(507.335,'K')), + NASAPolynomial(coeffs=[3.66245,0.0227763,-1.52281e-05,4.83074e-09,-5.82487e-13,28706.9,9.75235], Tmin=(507.335,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (240.134,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 3, 'H-N': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.15637700 -1.69331700 -0.43431200 +O -0.83515100 -0.67720800 0.99343600 +N -0.21456000 0.08362500 0.27909400 +N 0.98681200 -0.47065900 -0.40165900 +N -0.34890900 1.30834100 -0.00524900 +H 1.30528300 0.17987100 -1.12695300 +H -1.16419300 1.63637500 0.51771600 +""", +) + +entry( + index = 128, + label = "[O-][Np]1[[O]]NN1", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 O u1 p2 c0 {1,S} +5 O u0 p3 c-1 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9507,0.00271178,7.08082e-05,-1.23034e-07,6.43736e-11,61344.9,9.1109], Tmin=(10,'K'), Tmax=(617.52,'K')), + NASAPolynomial(coeffs=[1.79658,0.0285424,-2.07868e-05,6.99749e-09,-8.78735e-13,61384.5,16.6313], Tmin=(617.52,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (510.027,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 3, 'N-O': 2, 'H-N': 2} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 1.33626700 0.36898700 0.93944200 +O 1.21813700 -0.93357300 -0.66999800 +N 0.50260000 -0.11108700 0.05301500 +N -0.86216900 -0.38863300 0.43369600 +N -0.51620700 0.69328700 -0.57909000 +H -1.13511900 -1.18376000 -0.15334400 +H -0.54350900 1.55477700 -0.02372200 +""", +) + +entry( + index = 129, + label = "[NH]NNOO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 O u0 p2 c0 {1,S} {5,S} +4 N u1 p1 c0 {2,S} {8,S} +5 O u0 p2 c0 {3,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89183,0.00665674,0.000110659,-2.39651e-07,1.5384e-10,34347.3,10.8259], Tmin=(10,'K'), Tmax=(531.464,'K')), + NASAPolynomial(coeffs=[3.99564,0.0292769,-1.92316e-05,6.13457e-09,-7.49901e-13,34005.8,7.28145], Tmin=(531.464,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (285.544,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'O-O': 1, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.04558600 -0.93205900 0.55211200 +O 1.98993700 -0.32891400 -0.39723700 +N -0.19959400 -1.10972800 -0.06204900 +N -0.91641200 0.08922500 -0.13423400 +N -0.34441500 1.13507700 -0.75633300 +H -0.00588200 -1.41561200 -1.01654400 +H -1.47177400 0.23405700 0.70413700 +H -0.91382500 1.95178900 -0.52097800 +H 1.57169600 0.54290100 -0.54419100 +""", +) + +entry( + index = 130, + label = "N[N]NOO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {4,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85447,0.0101842,0.000126653,-3.38988e-07,2.65238e-10,30933.1,11.1329], Tmin=(10,'K'), Tmax=(443.248,'K')), + NASAPolynomial(coeffs=[4.62571,0.0281234,-1.83156e-05,5.78463e-09,-6.99345e-13,30620.2,5.28053], Tmin=(443.248,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (257.18,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'O-O': 1, 'H-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.50284100 2.36202500 1.57829600 +O 0.32067900 3.26140300 1.38030200 +N 1.88567200 1.83780200 0.39069500 +N 1.35030100 0.58034100 -1.35059900 +N 0.93144500 0.96016700 -0.10075000 +H 2.08676600 2.59334600 -0.27481100 +H 0.77640400 -0.18749600 -1.67295900 +H 2.34277700 0.34730100 -1.40410500 +H -0.38664700 2.59869200 1.37110400 +""", +) + +entry( + index = 131, + label = "[O-]O[Np][=[N]]N", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,D} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u1 p1 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p3 c-1 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63273,0.0463684,0.000248821,-3.19102e-06,7.99744e-09,36447,11.3686], Tmin=(10,'K'), Tmax=(167.812,'K')), + NASAPolynomial(coeffs=[7.57149,0.0137485,-7.23112e-06,1.77325e-09,-1.63992e-13,36228.6,-3.17361], Tmin=(167.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (304.789,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N=N': 1, 'H-N': 2, 'O-O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.17899000 -1.37853100 -0.19821100 +O 2.68033700 -0.38921500 -0.67993100 +N -0.09460900 0.26147100 0.06917300 +N -1.40749800 0.21316800 0.58893100 +N 0.38935300 1.20549300 -0.42454500 +H -2.02762200 0.84446100 0.08468900 +H -1.72116500 -0.74869700 0.55848200 +""", +) + +entry( + index = 132, + label = "[NH]NN1OO1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +5 N u1 p1 c0 {2,S} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88858,0.00735016,9.5386e-05,-2.3675e-07,1.70248e-10,62588.9,10.7966], Tmin=(10,'K'), Tmax=(484.607,'K')), + NASAPolynomial(coeffs=[4.64799,0.0220939,-1.52883e-05,4.97537e-09,-6.10478e-13,62268.6,5.13736], Tmin=(484.607,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (520.371,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2, 'O-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.12589800 1.07386300 -0.16910000 +O 1.76886000 0.13896200 -1.10201000 +N 0.29391600 0.19123600 -0.87867700 +N -0.09939900 -0.81464300 -0.03730100 +N -1.03211300 -1.69356600 -0.39971100 +H 0.55449100 -1.07937800 0.69548200 +H -1.47219000 -1.29152800 -1.23516600 +""", +) + +entry( + index = 133, + label = "[NH]ONN=O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {6,D} +4 N u1 p1 c0 {2,S} {7,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {3,D} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85965,0.0108711,7.96765e-05,-2.29121e-07,1.87222e-10,43987.4,10.9771], Tmin=(10,'K'), Tmax=(424.459,'K')), + NASAPolynomial(coeffs=[4.25215,0.0224599,-1.53026e-05,4.90893e-09,-5.95524e-13,43816.4,7.79765], Tmin=(424.459,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (365.728,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'N-O': 2, 'H-N': 2, 'N=O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.70996300 -0.56512100 0.11234600 +O -2.54057000 -1.15970600 0.66723700 +N -0.57611900 -1.00694100 -0.17375900 +N -1.37318000 -1.10034900 0.94605500 +N 0.73142400 0.80709800 0.15696400 +H -0.99328000 -0.52116800 -0.97332600 +H 1.72757500 0.95245900 0.37471600 +""", +) + +entry( + index = 134, + label = "[O]NNN=O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79006,0.0183925,2.1405e-05,-8.34566e-08,6.66684e-11,29140.7,11.1146], Tmin=(10,'K'), Tmax=(463.732,'K')), + NASAPolynomial(coeffs=[4.34925,0.0214757,-1.41428e-05,4.41403e-09,-5.24185e-13,29003.9,7.92992], Tmin=(463.732,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (242.276,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 2, 'N=O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.70065100 0.90613700 -0.30598600 +O 2.25509400 0.37073000 0.10296000 +N 0.24827200 -0.33241000 -0.24494800 +N -1.09915400 -0.14533300 0.06188300 +N 1.16218200 0.27828600 0.59101100 +H 0.47215200 -0.31775600 -1.24128400 +H -1.38806600 -0.62083100 0.91478900 +""", +) + +entry( + index = 135, + label = "[O][N]NN=O", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {6,D} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {2,S} +6 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89236,0.00793017,7.4839e-05,-2.08589e-07,1.67412e-10,46480.3,9.36356], Tmin=(10,'K'), Tmax=(430.777,'K')), + NASAPolynomial(coeffs=[4.22183,0.0190604,-1.3327e-05,4.32141e-09,-5.26746e-13,46320.3,6.52337], Tmin=(430.777,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (386.454,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 1, 'N=O': 1, 'N-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O -1.95794900 0.87449100 -0.16802400 +O 1.95123000 -0.89452900 -0.21521900 +N -0.00107600 -0.00320800 -0.25773200 +N -1.03911200 0.54651200 -0.91935100 +N 1.08352700 -0.41404700 -0.94497800 +H -0.03662200 -0.10922100 0.77173900 +""", +) + +entry( + index = 136, + label = "O[N]NN=O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {6,D} +4 O u0 p2 c0 {2,S} {7,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {3,D} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85787,0.0108526,8.78655e-05,-2.6204e-07,2.21751e-10,26685.4,9.93722], Tmin=(10,'K'), Tmax=(414.013,'K')), + NASAPolynomial(coeffs=[4.5184,0.0218444,-1.49042e-05,4.80344e-09,-5.85608e-13,26481.8,5.53485], Tmin=(414.013,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.875,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 1, 'H-O': 1, 'N=O': 1, 'N-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.98272700 1.00552100 -1.14563600 +O 0.01944500 -2.58223800 -3.22459900 +N -0.33239100 -0.82117500 -2.07384800 +N -0.02049200 0.01442800 -1.08251500 +N 0.43047900 -1.91943000 -2.28609000 +H -1.14077200 -0.65279700 -2.68432700 +H -0.73439900 1.59291000 -0.42171800 +""", +) + +entry( + index = 137, + label = "[NH]N1NO1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 N u1 p1 c0 {1,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96082,0.00218394,5.5106e-05,-9.7521e-08,5.21601e-11,64607.9,8.91545], Tmin=(10,'K'), Tmax=(605.733,'K')), + NASAPolynomial(coeffs=[2.5057,0.0211197,-1.48816e-05,4.92659e-09,-6.13638e-13,64613.1,13.7937], Tmin=(605.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (537.162,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'N-O': 2, 'H-N': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.90147800 1.08768900 -0.03466000 +N 0.23159600 0.36669100 -0.45579300 +N -1.08278500 -0.29758700 -0.51073700 +N 1.11867900 0.12759900 0.48895300 +H -1.13760600 -0.81586600 0.38109900 +H 1.66942900 -0.65827400 0.12127800 +""", +) + +entry( + index = 138, + label = "[O-][NHp][[N]]N", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 O u0 p3 c-1 {1,S} +4 N u2 p1 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95123,0.00290016,6.85954e-05,-1.32271e-07,7.81037e-11,61960.5,9.87824], Tmin=(10,'K'), Tmax=(548.897,'K')), + NASAPolynomial(coeffs=[2.74318,0.0225097,-1.45233e-05,4.54747e-09,-5.47381e-13,61930.4,13.4989], Tmin=(548.897,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (515.15,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.67020400 -1.15507900 0.70541700 +N -0.48833300 0.06062000 0.21807100 +N 0.84301800 0.36330800 -0.34442000 +N -1.45701600 0.18748600 -0.81659200 +H -0.64786900 0.82187400 0.90257800 +H 0.94543500 -0.34895500 -1.06899100 +H 1.47496900 0.07074600 0.40393800 +""", +) + +entry( + index = 139, + label = "[O-][NHp][[NH]][NH]", + molecule = +""" +multiplicity 3 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 N u1 p1 c0 {1,S} {7,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94059,0.00342789,7.05729e-05,-1.34851e-07,7.73022e-11,67824.3,9.5663], Tmin=(10,'K'), Tmax=(581.241,'K')), + NASAPolynomial(coeffs=[3.1664,0.0227238,-1.52712e-05,4.95486e-09,-6.13424e-13,67678.4,10.8516], Tmin=(581.241,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (563.898,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 2, 'H-N': 3, 'N-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.26439000 -0.79785500 1.13440400 +N -0.12818800 -0.44551000 -0.13955900 +N -1.13045400 0.63240200 -0.24854600 +N 1.11313800 0.05828900 -0.58618500 +H -0.42765900 -1.17147200 -0.80229800 +H -0.69679300 1.36130700 0.33775000 +H 1.53434500 0.36283700 0.30443400 +""", +)