diff --git a/input/kinetics/libraries/FormicAcid/dictionary.txt b/input/kinetics/libraries/FormicAcid/dictionary.txt new file mode 100644 index 0000000000..d1289e0dea --- /dev/null +++ b/input/kinetics/libraries/FormicAcid/dictionary.txt @@ -0,0 +1,190 @@ +HOCHO +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HOCO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +OCHO +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HOC(O)OO +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 H u0 p0 c0 {5,S} + +HOCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 O u1 p2 c0 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} + +CO3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} + +HOC(O)OOH +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {7,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {5,S} + +HCO(OH)2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CO(OH)2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {1,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +DHC +multiplicity 1 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +O[CH]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +[O]CO +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {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} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O[C](O)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,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} + +[O]C(O)O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {2,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +O[CH]OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 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 {2,S} +7 H u0 p0 c0 {4,S} + +O=C(O)O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 O u0 p2 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +H +multiplicity 2 +1 H u1 p0 c0 \ No newline at end of file diff --git a/input/kinetics/libraries/FormicAcid/reactions.py b/input/kinetics/libraries/FormicAcid/reactions.py new file mode 100644 index 0000000000..355ae8b147 --- /dev/null +++ b/input/kinetics/libraries/FormicAcid/reactions.py @@ -0,0 +1,1221 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "FormicAcid" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index=1, + label="OH + CO <=> OCHO", + kinetics = Chebyshev( + coeffs = [ + [5.388, 1.727, -0.1527, -0.05968], + [2.432, 0.1733, 0.07411, 0.01318], + [0.3921, -0.04661, -0.01441, 0.001791], + [0.01330, 0.001915, -0.0002359, -0.0008834], + [-0.02258, 0.009316, 0.003324, 0.0004467], + [-0.01378, -0.003906, -0.0004662, 0.0005825], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Calculated based on Nguyen's HEAT protocal. + """, +) + +entry( + index=2, + label="H + CO2 <=> OCHO", + kinetics = Chebyshev( + coeffs = [ + [4.637, 1.908, -0.02671, -0.01287], + [4.796, 0.08414, 0.01357, 0.006043], + [-0.08730, -0.002177, 0.004252, 0.001830], + [-0.03090, -0.002453, 0.001155, 0.0005792], + [-0.04060, 0.002115, 0.001512, 0.0007442], + [-0.01958, -0.0009371, -0.00007545, -0.00009391], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Calculated based on Nguyen's HEAT protocal. + """, +) + +entry( + index=3, + label="H + CO2 <=> OH + CO", + kinetics = Chebyshev( + coeffs = [ + [3.059, -0.4682, -0.2248, -0.06454], + [8.829, 0.3524, 0.1352, 0.01461], + [0.1047, -0.001557, 0.005639, 0.004925], + [0.01399, -0.03095, -0.008608, 0.0005584], + [0.01784, 0.006885, 0.0002928, -0.0006501], + [0.0003425, -0.003347, -0.0001403, 0.0003884], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Calculated based on Nguyen's HEAT protocal. + """, +) + +entry( + index=4, + label="OCHO <=> HOCO", + kinetics = Chebyshev( + coeffs=[ + [0.420904,2.57537,0.122185,-0.0347698], + [3.58675,1.71885,-0.232939,-0.0228968], + [0.64999,-0.293929,-0.0209092,0.0510844], + [-0.0172581,-0.175944,0.0797736,-0.0274859], + [-0.106711,0.0267121,-0.0103067,-0.00999137], + [-0.0910028,0.0427277,-0.0124742,0.0123547]], + kunits='1/s', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Calculated based on Nguyen's HEAT protocal. + """, +) + +entry( + index=5, + label="OH + CO <=> HOCO", + kinetics = Chebyshev( + coeffs=[ + [10.1179,1.31016,-0.294335,-0.0623058], + [-0.209461,0.426599,0.143929,0.00526051], + [-0.141944,0.0518631,0.0213173,0.00335184], + [0.00848119,-0.0199697,-5.42516e-05,0.00254578], + [-0.0427365,0.0131247,0.00219256,-0.000506071], + [-0.0140018,3.15098e-07,0.00127432,0.000548326]], + kunits='cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Calculated based on Nguyen's HEAT protocal. + """, +) + +entry( + index=6, + label="H + CO2 <=> HOCO", + kinetics = Chebyshev( + coeffs=[ + [3.4677,0.606341,-0.0530739,0.000119584], + [5.85303,0.82429,-0.0432387,-0.00493425], + [0.182803,0.227552,0.02043,-0.00698013], + [-0.201013,0.0109382,0.0146266,-0.0029227], + [-0.0326655,0.0159478,-0.00017484,-0.000757879], + [-0.0142236,0.0138451,-0.00155517,-0.000505843]], + kunits='cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + Based on Nguyen's HEAT protocal. + """, +) + +entry( + index=7, + label="DHC <=> HOCHO", + kinetics = Chebyshev( + coeffs = [ + [-0.05729, 1.105, -0.04740, -0.02741], + [7.095, 1.504, -0.02855, -0.03402], + [-0.1435, 0.3940, 0.03444, 0.0009022], + [-0.4761, -0.01620, 0.01108, 0.009874], + [-0.08182, 0.001355, -0.009023, 0.002340], + [-0.02575, 0.003575, -0.003538, 0.0004563], + ], + kunits = 's^-1', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=8, + label="HOCHO <=> H2O + CO", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(8.02386e-07,'1/s'), n=4.85458, Ea=(29.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + arrheniusLow=Arrhenius(A=(0.019326,'cm^3/(mol*s)'), n=6.3478, Ea=(56.063,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')) + ), + elementary_high_p = True, +) + +entry( + index=9, + label="H + HOCO <=> HOCHO", + kinetics = Chebyshev( + coeffs = [ + [8.891, 1.959, -0.02788, -0.01461], + [-2.876, 0.04622, 0.03077, 0.01582], + [-1.084, -0.005835, -0.003577, -0.00155], + [-0.4478, -0.002435, -0.001716, -0.0009703], + [-0.1701, -0.0001163, -0.0001118, -0.00009017], + [-0.04983, -0.0002779, -0.0001883, -0.00009993], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=10, + label="H + OCHO <=> HOCHO", + kinetics = Chebyshev( + coeffs = [ + [15.92, 2.0, -0.00005003, -0.00002776], + [-1.927, 0.00008454, 0.00005882, 0.00003263], + [-0.5948, -0.00001253, -0.000008713, -0.00000483], + [-0.1942, -0.000006438, -0.000004479, -0.000002484], + [-0.05612, 0.000005194, 0.000003611, 0.000002002], + [0.006008, -0.000002801, -0.000001949, -0.000001081], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=11, + label="HOCHO <=> H2 + CO2", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(1.8036e+16,'1/s'), n=-1, Ea=(57.12,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), # "Fitted at 1e6 bar" + arrheniusLow=Arrhenius(A=(2.86299e-10,'cm^3/(mol*s)'), n=7.32655, Ea=(30.9089,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')) # "Fitted at 1e-4 bar" + ), + elementary_high_p = True, +) + +entry( + index=12, + label="OH + HCO <=> HOCHO", + kinetics = Chebyshev( + coeffs = [ + [11.64, 1.981, -0.01284, -0.006974], + [-2.313, 0.01846, 0.01261, 0.006787], + [-0.8677, -0.00132, -0.0008493, -0.0004084], + [-0.3094, -0.0008318, -0.0005785, -0.0003207], + [-0.1058, -0.0002435, -0.000173, -0.00009921], + [-0.03072, -0.0003188, -0.0002205, -0.0001212], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=13, + label="H2O + CO <=> DHC", + kinetics = Chebyshev( + coeffs = [ + [-16.32, 0.711, -0.05305, -0.00884], + [20.51, 0.9595, -0.04531, -0.01125], + [0.3948, 0.2292, 0.02868, 0.0001393], + [-0.1414, -0.02865, 0.02227, 0.004465], + [0.04388, -0.004205, 0.001356, 0.001804], + [-0.006544, 0.0009985, 0.0007011, 0.0003122], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=14, + label="H + HOCO <=> DHC", + kinetics = Chebyshev( + coeffs = [ + [7.122, 1.952, -0.03219, -0.01699], + [-2.268, 0.04953, 0.03308, 0.0171], + [-0.7048, -0.009307, -0.005978, -0.002868], + [-0.3166, -0.003328, -0.00234, -0.00132], + [-0.168, -0.0004618, -0.0003502, -0.0002207], + [-0.08127, -0.0005667, -0.0003872, -0.0002085], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=15, + label="H + OCHO <=> DHC", + kinetics = Chebyshev( + coeffs = [ + [14.32, 1.997, -0.002239, -0.00124], + [-1.34, 0.001442, 0.001001, 0.0005534], + [-0.1912, -0.001303, -0.0009037, -0.000499], + [-0.04142, -0.0003955, -0.0002748, -0.0001522], + [-0.04219, -0.0001095, -0.00007576, -0.00004162], + [-0.02, -0.00006951, -0.00004803, -0.00002634], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=16, + label="H2 + CO2 <=> DHC", + kinetics = Chebyshev( + coeffs = [ + [-19.83, 0.652, -0.0194, -0.003509], + [23.96, 1.099, -0.06154, -0.009495], + [0.326, 0.3189, 0.0213, -0.01288], + [-0.1497, -0.1112, 0.02932, 0.01057], + [0.05797, -0.02494, -0.004921, 0.006388], + [-0.00528, 0.001966, 0.004679, -0.002187], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=17, + label="OH + HCO <=> DHC", + kinetics = Chebyshev( + coeffs = [ + [9.986, 1.977, -0.01555, -0.008473], + [-1.775, 0.01917, 0.01311, 0.007062], + [-0.4947, -0.003316, -0.002234, -0.001173], + [-0.1741, -0.001685, -0.001171, -0.0006478], + [-0.1019, -0.0006591, -0.0004607, -0.0002576], + [-0.06239, -0.0005773, -0.0003993, -0.0002195], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=18, + label="H + HOCO <=> H2O + CO", + kinetics = Chebyshev( + coeffs = [ + [11.62, -0.0402, -0.02707, -0.0142], + [-2.084, 0.04523, 0.03015, 0.01553], + [-0.9314, -0.006453, -0.00401, -0.001792], + [-0.4501, -0.002296, -0.001628, -0.0009297], + [-0.2005, 0.0000179, -0.00001805, -0.00003786], + [-0.08484, -0.0002736, -0.0001841, -0.00009657], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=19, + label="H + OCHO <=> H2O + CO", + kinetics = Chebyshev( + coeffs = [ + [19.02, -0.000187, -0.0001299, -0.00007185], + [-1.171, 0.0001307, 0.0000907, 0.00005013], + [-0.3786, -0.00006145, -0.00004256, -0.00002344], + [-0.1414, -0.00002084, -0.00001449, -0.000008026], + [-0.05644, 0.000001293, 0.0000009187, 0.0000005269], + [-0.01467, -0.000004377, -0.00000303, -0.000001667], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=20, + label="H2 + CO2 <=> H2O + CO", + kinetics = Chebyshev( + coeffs = [ + [-16.83, -1.009, -0.1218, 0.004345], + [24.68, 0.9991, 0.02991, -0.0251], + [0.2019, 0.1252, 0.09434, 0.004163], + [-0.03739, -0.07801, 0.01424, 0.01375], + [-0.02653, -0.0501, -0.01687, 0.002151], + [-0.02236, -0.01356, -0.01116, -0.002793], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=21, + label="OH + HCO <=> H2O + CO", + kinetics = Chebyshev( + coeffs = [ + [14.62, -0.01874, -0.01287, -0.006992], + [-1.68, 0.01837, 0.01255, 0.006759], + [-0.7284, -0.001368, -0.0008837, -0.0004281], + [-0.3016, -0.0008572, -0.000596, -0.0003302], + [-0.1324, -0.0002546, -0.0001805, -0.0001033], + [-0.06638, -0.0003249, -0.0002247, -0.0001234], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=22, + label="H + OCHO <=> H + HOCO", + kinetics = Chebyshev( + coeffs = [ + [15.74, -0.00005110, -0.00003556, -0.00001973], + [-2.304, 0.00006780, 0.00004717, 0.00002617], + [-0.5025, -0.00001445, -0.00001005, -0.000005575], + [-0.1259, -0.000004860, -0.000003381, -0.000001876], + [-0.03337, 0.000004344, 0.000003020, 0.000001674], + [-0.004068, -0.000001114, -0.0000007750, -0.0000004298], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=23, + label="H2 + CO2 <=> H + HOCO", + kinetics = Chebyshev( + coeffs = [ + [-29.53, -0.04019, -0.02707, -0.0142], + [32.11, 0.04516, 0.0301, 0.01551], + [-0.8388, -0.006567, -0.004089, -0.001836], + [-0.4164, -0.002302, -0.001633, -0.000933], + [-0.1897, 0.00001976, -0.00001659, -0.0000369], + [-0.08169, -0.0002816, -0.0001895, -0.00009936], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=24, + label="OH + HCO <=> H + HOCO", + kinetics = Chebyshev( + coeffs = [ + [10.84, -0.01816, -0.01248, -0.006779], + [-3.293, 0.01813, 0.01239, 0.006677], + [-1.132, -0.001064, -0.0006753, -0.0003159], + [-0.4248, -0.0006782, -0.0004713, -0.0002608], + [-0.1703, -0.0001173, -0.00008513, -0.00005043], + [-0.07713, -0.0002142, -0.0001478, -0.0000809], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=25, + label="H2 + CO2 <=> H + OCHO", + kinetics = Chebyshev( + coeffs = [ + [-27.38, -0.0002866, -0.000199, -0.0001100], + [36.27, 0.0001673, 0.0001160, 0.00006404], + [-0.4730, -0.0001037, -0.00007183, -0.00003954], + [-0.1704, -0.00003458, -0.00002404, -0.00001332], + [-0.06662, -0.000003033, -0.000002076, -0.000001121], + [-0.01812, -0.000006496, -0.000004493, -0.000002468], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=26, + label="OH + HCO <=> H + OCHO", + kinetics = Chebyshev( + coeffs = [ + [16.67, -0.00001718, -0.00001195, -0.000006631], + [0.5377, 0.00002599, 0.00001808, 0.00001003], + [0.08324, -0.00001008, -0.000007013, -0.000003891], + [0.04499, 0.000000264, 0.0000001835, 0.0000001016], + [0.01633, 0.000001546, 0.000001075, 0.0000005963], + [0.006718, -0.0000003296, -0.0000002292, -0.0000001270], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=27, + label="OH + HCO <=> H2 + CO2", + kinetics = Chebyshev( + coeffs = [ + [13.59, -0.01884, -0.01294, -0.007032], + [-1.678, 0.01838, 0.01256, 0.006763], + [-0.7243, -0.001424, -0.0009219, -0.0004491], + [-0.3006, -0.0008813, -0.0006127, -0.0003394], + [-0.1330, -0.0002660, -0.0001884, -0.0001076], + [-0.06674, -0.0003317, -0.0002294, -0.0001260], + ], + kunits = 'cm^3/(mol*s)', + Tmin=(300,'K'), + Tmax=(3000,'K'), + Pmin=(0.01,'bar'), + Pmax=(100,'bar') + ), + shortDesc=u"""FormicAcid""", + longDesc= + u""" + From the pressure-dependent kinetic network of the singlet CH2O2 PES calculated at + the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=28, + label = 'HOCHO + OH <=> HOCO + H2O', + kinetics = Arrhenius( + A = (30703.2, 'cm^3/(mol*s)'), + n = 2.52013, + Ea = (29.3851, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc=u"""CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc= + u""" + Calculated at the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index=29, + label = 'HOCHO + OH <=> OCHO + H2O', + kinetics = Arrhenius( + A = (0.0765648, 'cm^3/(mol*s)'), + n = 4.05778, + Ea = (41.3556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc=u"""CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc= + u""" + Calculated at the CCSD(T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + H_abs reaction, ARC couldn't caluclate the reversed reaction rate. + """, +) + +entry( + index = 30, + label = "O[CH]O <=> [O]CO", + kinetics = Chebyshev( + coeffs = [ + [-3.263e+00, 2.508e+00, -3.981e-02, -2.895e-02], + [ 6.742e+00, 1.623e+00, -1.532e-02, -2.171e-02], + [ 1.358e-01, -4.110e-02, -3.889e-02, 2.964e-02], + [-9.837e-02, -1.858e-01, 3.196e-02, 1.486e-02], + [-3.340e-02, -2.708e-02, 2.709e-02, -1.041e-02], + [-2.395e-02, 3.246e-02, -1.629e-03, -6.735e-03], + ], + kunits = '1/s', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 31, + label = "H + HOCHO <=> [O]CO", + kinetics = Chebyshev( + coeffs = [ + [ 6.678e+00, 1.511e+00, -8.362e-02, -1.392e-02], + [ 2.017e+00, 5.578e-01, 6.967e-02, 4.345e-03], + [-2.708e-01, -2.456e-02, 2.279e-02, 1.029e-02], + [-1.133e-01, -2.994e-02, -9.507e-04, 1.516e-03], + [ 2.983e-03, -1.883e-02, -6.767e-03, -1.709e-03], + [ 1.890e-02, -3.352e-03, -3.930e-03, -1.316e-03], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 32, + label = "OH + CH2O <=> [O]CO", + kinetics = Chebyshev( + coeffs = [ + [-3.794e+00, 1.999e+00, -9.837e-04, -5.451e-04], + [ 9.509e+00, 5.474e-04, 3.802e-04, 2.104e-04], + [ 3.300e-03, 5.541e-04, 3.855e-04, 2.138e-04], + [-1.867e-02, 1.715e-04, 1.193e-04, 6.612e-05], + [ 3.244e-02, -1.409e-04, -9.790e-05, -5.418e-05], + [ 1.812e-02, -8.475e-05, -5.888e-05, -3.259e-05], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 33, + label = "H + HOCHO <=> O[CH]O", + kinetics = Chebyshev( + coeffs = [ + [ 6.919e+00, 7.616e-01, -8.212e-02, -6.470e-03], + [ 2.947e+00, 9.417e-01, -3.805e-02, -1.510e-02], + [-8.917e-02, 2.060e-01, 5.011e-02, 2.063e-04], + [-1.341e-01, -1.281e-02, 2.149e-02, 6.413e-03], + [-1.739e-02, -6.379e-03, 1.350e-04, 1.080e-03], + [-9.173e-03, 2.179e-03, 9.040e-04, -7.113e-04], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 34, + label = "OH + CH2O <=> O[CH]O", + kinetics = Chebyshev( + coeffs = [ + [-4.225e+00, 1.988e+00, -8.480e-03, -4.657e-03], + [ 9.526e+00, 1.004e-02, 6.912e-03, 3.770e-03], + [ 3.734e-01, -2.259e-03, -1.538e-03, -8.233e-04], + [ 1.696e-01, -8.566e-05, -6.527e-05, -4.137e-05], + [ 4.325e-02, 1.286e-04, 8.887e-05, 4.877e-05], + [ 2.101e-03, 7.872e-05, 5.487e-05, 3.053e-05], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 35, + label = "OH + CH2O <=> H + HOCHO", + kinetics = Chebyshev( + coeffs = [ + [ 3.160e-01, -1.797e-03, -1.246e-03, -6.877e-04], + [ 9.798e+00, 8.284e-04, 5.711e-04, 3.121e-04], + [ 2.623e-01, 4.407e-04, 3.087e-04, 1.731e-04], + [ 1.005e-01, 1.382e-04, 9.580e-05, 5.281e-05], + [ 3.925e-02, -1.385e-04, -9.626e-05, -5.334e-05], + [ 1.606e-02, -7.905e-05, -5.492e-05, -3.039e-05], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the doublet CH3O2 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 36, + label = "O[C](O)O <=> [O]C(O)O", + kinetics = Chebyshev( + coeffs = [ + [-2.353e+00, 3.617e+00, -1.585e-01, -2.995e-02], + [ 6.817e+00, 3.862e-01, 1.406e-01, 1.211e-02], + [-1.817e-01, 4.256e-02, 3.099e-02, 1.528e-02], + [-1.028e-01, -4.070e-02, -8.814e-03, 3.993e-03], + [-4.527e-02, -2.106e-02, -1.029e-02, -2.305e-03], + [-3.803e-02, 6.337e-03, -6.571e-04, -2.129e-03], + ], + kunits = '1/s', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pVTZ-F12//B2PLYP-D3/def2-TZVP level of theory. + """, +) + +entry( + index = 37, + label = "OH + HOCHO <=> [O]C(O)O", + kinetics = Chebyshev( + coeffs = [ + [-1.187e+01, 1.985e+00, -1.028e-02, -5.627e-03], + [ 1.632e+01, 6.465e-03, 4.453e-03, 2.429e-03], + [-5.463e-02, 7.211e-03, 4.951e-03, 2.687e-03], + [ 2.838e-02, -7.815e-04, -5.237e-04, -2.723e-04], + [ 3.661e-02, -1.732e-03, -1.179e-03, -6.302e-04], + [-6.361e-03, 6.712e-04, 4.549e-04, 2.414e-04], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + +entry( + index = 38, + label = "H + O=C(O)O <=> [O]C(O)O", + kinetics = Chebyshev( + coeffs = [ + [ 3.201e+00, 1.648e+00, -1.495e-01, -3.074e-02], + [ 5.271e+00, 3.678e-01, 1.387e-01, 1.526e-02], + [-2.407e-01, 2.690e-02, 2.574e-02, 1.521e-02], + [-3.930e-02, -4.126e-02, -1.137e-02, 2.302e-03], + [ 1.976e-02, -1.811e-02, -1.020e-02, -3.122e-03], + [-1.857e-03, 7.537e-03, 3.198e-04, -1.897e-03], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + +entry( + index = 39, + label = "OH + HOCHO <=> O[C](O)O", + kinetics = Chebyshev( + coeffs = [ + [-1.348e+01, 1.985e+00, -1.051e-02, -5.758e-03], + [ 1.689e+01, 6.231e-03, 4.290e-03, 2.338e-03], + [ 3.916e-01, 7.044e-03, 4.835e-03, 2.622e-03], + [ 6.973e-02, -8.127e-04, -5.453e-04, -2.842e-04], + [-7.473e-03, -1.706e-03, -1.161e-03, -6.205e-04], + [-9.800e-03, 7.061e-04, 4.792e-04, 2.549e-04], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + +entry( + index = 40, + label = "H + O=C(O)O <=> O[C](O)O", + kinetics = Chebyshev( + coeffs = [ + [ 9.773e+00, 1.886e+00, -5.947e-02, -1.793e-02], + [-4.793e-01, 1.359e-01, 6.881e-02, 1.886e-02], + [ 3.453e-02, -1.778e-02, -7.556e-03, -6.586e-04], + [ 3.256e-02, -4.239e-03, -2.468e-03, -8.271e-04], + [-9.001e-05, -1.531e-03, -6.284e-04, -7.294e-05], + [-6.643e-03, -4.835e-04, -1.945e-04, -4.952e-05], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + +entry( + index = 41, + label = "OH + HOCHO <=> O[CH]OO", + kinetics = Chebyshev( + coeffs = [ + [-1.419e+01, 1.492e+00, -1.553e-01, -3.404e-02], + [ 1.878e+01, 5.057e-01, 1.081e-01, 8.756e-03], + [-9.685e-02, 4.333e-02, 5.102e-02, 1.522e-02], + [ 3.389e-02, -4.685e-02, -5.648e-03, 6.717e-03], + [ 3.642e-02, -2.055e-02, -1.004e-02, -1.042e-03], + [ 7.043e-03, 6.069e-03, -1.753e-03, -2.392e-03], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + +entry( + index = 42, + label = "H + O=C(O)O <=> OH + HOCHO", + kinetics = Chebyshev( + coeffs = [ + [-1.178e+01, -1.514e-02, -1.045e-02, -5.725e-03], + [ 2.033e+01, 6.300e-03, 4.337e-03, 2.365e-03], + [ 3.555e-02, 7.030e-03, 4.826e-03, 2.618e-03], + [ 2.403e-02, -8.282e-04, -5.560e-04, -2.900e-04], + [ 1.725e-02, -1.708e-03, -1.163e-03, -6.216e-04], + [ 1.103e-02, 7.036e-04, 4.775e-04, 2.539e-04], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.01, 'bar'), + Pmax = (100, 'bar'), + ), + shortDesc = u"""ccsd(t)_l/aug-cc-pvtz//B2PLYP-D3/def2-TZVP""", + longDesc = + u""" + From the pressure-dependent kinetic network of the singlet CH3O3 PES calculated at + the ccsd(t)_l/aug-cc-pvtz-f12//b2plyp-d3/def2-tzvp level of theory. + """, +) + + +entry( + index = 43, + label = "HOCHO + HOCHO <=> HOCHO + CO + H2O", + kinetics = Arrhenius(A=(4.79e-01, '(cm^3/(mol*s))'), n=3.40, Ea=(104.59, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = """ccsd(t)-f12/aug-cc-pvtz//wb97xd/def2tzvp""", + longDesc = + """ + + TS method summary for TS0 in HOCHO + HOCHO <=> HOCHO + CO + H2O: + + The method that generated the best TS guess and its output used for the optimization: user guess 0 + + + TS external symmetry: 1, TS optical isomers: 2 + + Optimized TS geometry: + C -5.31806600 0.95127700 -0.06259500 + H -6.50508100 1.09039000 -0.54026300 + O -4.34825500 1.36904000 0.38136900 + O -5.25710500 -0.77504500 -0.38224100 + H -4.39736300 -1.08534800 -0.67872700 + C -7.90086200 -0.00547300 -1.78732000 + H -8.84606200 -0.03244500 -2.34730600 + O -7.66242600 1.05094000 -1.14742800 + O -7.17500800 -1.02113300 -1.85083000 + H -6.08134000 -0.96262100 -1.09028200 + + + No rotors considered for this TS. + """, +) + +entry( + index=44, + label="HOCHO + HO2 <=> OCHO + H2O2", + degeneracy=1, + kinetics=Arrhenius(A=(3.7E+01, 'cm^3/(mol*s)'), n=2.98, Ea=(25348, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=45, + label="HOCO + O2 <=> HOC(O)OO", + degeneracy=1, + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius=[ + Arrhenius(A=(4.49E-09, 'cm^3/(mol*s)'), n=0.00, Ea=(-17910.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.68E-06, 'cm^3/(mol*s)'), n=0.00, Ea=(-10760.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.51E-11, 'cm^3/(mol*s)'), n=0.00, Ea=(-24300.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.70E-12, 'cm^3/(mol*s)'), n=5.21, Ea=(4355.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.71E+00, 'cm^3/(mol*s)'), n=2.17, Ea=(-2871.0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=46, + label="HOC(O)OO <=> CO2 + HO2", + degeneracy=1, + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius=[ + Arrhenius(A=(8.16E+07, 's^-1'), n=0.00, Ea=(2680.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.42E+08, 's^-1'), n=0.11, Ea=(3091.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.35E+10, 's^-1'), n=-0.31, Ea=(4084.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.04E+12, 's^-1'), n=-0.40, Ea=(4916.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.22E+12, 's^-1'), n=-0.33, Ea=(5655.0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=47, + label="HOCO + O2 <=> CO2 + HO2", + degeneracy=1, + kinetics=Arrhenius(A=(1.79E+16, 'cm^3/(mol*s)'), n=-1.23, Ea=(909.6, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=48, + label="HOCO + HO2 <=> HOCOO + OH", + degeneracy=1, + kinetics=Arrhenius(A=(7.28E+12, 'cm^3/(mol*s)'), n=0.02, Ea=(118.6, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=49, + label="HOCO + HO2 <=> H2O + CO3", + degeneracy=1, + kinetics=Arrhenius(A=(9.23E+08, 'cm^3/(mol*s)'), n=0.68, Ea=(-549.0, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=50, + label="HOCO + HO2 <=> H2O2 + CO2", + degeneracy=1, + kinetics=Arrhenius(A=(3.31E+11, 'cm^3/(mol*s)'), n=0.16, Ea=(-196.5, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=51, + label="HOCO + HO2 <=> HOC(O)OOH", + degeneracy=1, + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius=[ + Arrhenius(A=(2.63E+96, 'cm^3/(mol*s)'), n=-27.42, Ea=(55100.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.81E+15, 'cm^3/(mol*s)'), n=-3.25, Ea=(15410.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.31E+18, 'cm^3/(mol*s)'), n=-3.72, Ea=(6721.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.59E+28, 'cm^3/(mol*s)'), n=-5.94, Ea=(4270.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11E+32, 'cm^3/(mol*s)'), n=-6.34, Ea=(5754.0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), + +entry( + index=52, + label="HOC(O)OOH <=> HOCOO + OH", + degeneracy=1, + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius=[ + Arrhenius(A=(1.23E+46, 's^-1'), n=-10.57, Ea=(60710.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.29E+48, 's^-1'), n=-10.80, Ea=(62760.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.84E+46, 's^-1'), n=-9.84, Ea=(63380.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.69E+40, 's^-1'), n=-7.79, Ea=(62080.0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.29E+32, 's^-1'), n=-5.22, Ea=(59410.0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""Yin2021""", + longDesc= + u""" + CCSD(T)-F12/CBS//M06-2X/6311++G(d,p) + """, +), \ No newline at end of file diff --git a/input/thermo/libraries/formic_acid.py b/input/thermo/libraries/formic_acid.py new file mode 100644 index 0000000000..45f81ff5be --- /dev/null +++ b/input/thermo/libraries/formic_acid.py @@ -0,0 +1,994 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "formic_acid" +shortDesc = u"" +longDesc = u""" +Thermodynamic properties are calculated at the CCSD(T)-F12/cc-pVTZ-F12//B2PLYP-D3/aug-cc-pVTZ LOT. +""" +entry( + index = 0, + label = "DHC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p1 c+1 {3,D} {4,S} +3 C u0 p1 c-1 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07335,-0.00551665,5.35174e-05,-7.42433e-08,3.36234e-11,-26056.1,6.51176], Tmin=(10,'K'), Tmax=(669.93,'K')), + NASAPolynomial(coeffs=[1.39698,0.0166722,-1.00661e-05,2.86469e-09,-3.13776e-13,-25836.8,17.3117], Tmin=(669.93,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-216.634,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (103.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2, 'C-O': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 76.57 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 3], invalidation reason: Another conformer for DHC exists which is 3.74 kJ/mol lower.Another conformer for DHC exists which is 3.74 kJ/mol lower. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.78982700 -0.69533800 0.24542900 +C -0.29640200 0.46228900 0.60519900 +O -0.87328500 1.39980900 -0.15486200 +H -1.44656600 -0.59221300 -0.47698800 +H -0.50625500 2.25078100 0.11425000 +""", +) + +entry( + index = 1, + label = "O=C1OOO1", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9588,0.00225325,4.9986e-05,-8.93951e-08,4.71859e-11,-19013.3,7.89072], Tmin=(10,'K'), Tmax=(629.161,'K')), + NASAPolynomial(coeffs=[2.92159,0.0191089,-1.46647e-05,5.03245e-09,-6.36001e-13,-19085.9,10.8], Tmin=(629.161,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.105,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=O': 1, 'O-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 1.69896900 -0.10715400 -0.38756400 +C 0.52638500 -0.03319900 -0.41099400 +O -0.35389500 0.78723700 0.23965400 +O -1.44808700 0.09133100 -0.45044800 +O -0.42337200 -0.73821500 -1.09821000 +""", +) + +entry( + index = 2, + label = "[O]C[=O]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96887,0.00169203,3.94826e-05,-6.91081e-08,3.59659e-11,-38527.7,8.4465], Tmin=(10,'K'), Tmax=(634.15,'K')), + NASAPolynomial(coeffs=[3.02302,0.0154686,-1.15787e-05,3.99334e-09,-5.09425e-13,-38564.8,11.3406], Tmin=(634.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-320.352,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (103.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'H-O': 1} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 2, max scan energy: 33.72 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.49052300 0.83432000 -0.92320200 +C -0.32015100 -0.14009300 -0.13752900 +O -1.19378700 -1.01499700 -0.17822400 +O 0.72010700 -0.22944700 0.67921700 +H 1.28435300 0.55021700 0.55973900 +""", +) + +entry( + index = 3, + label = "[O]OC[=O]O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88492,0.00720949,8.56618e-05,-2.06726e-07,1.40058e-10,-36327.1,10.0503], Tmin=(10,'K'), Tmax=(527.147,'K')), + NASAPolynomial(coeffs=[5.45622,0.0188774,-1.46672e-05,5.05104e-09,-6.39e-13,-36820.6,0.36677], Tmin=(527.147,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-302.076,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (124.717,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'O-O': 1, 'C-O': 2, 'H-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.16 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 40.62 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.97154800 -0.51314500 -0.06349200 +O 0.67270200 -0.69642200 0.09340900 +C -0.06751500 0.43319400 -0.33328700 +O 0.38354600 1.43317000 -0.77936900 +O -1.33426100 0.09614400 -0.11405700 +H -1.88307700 0.84402600 -0.39292900 +""", +) + +entry( + index = 4, + label = "O[C]1OOO1", + molecule = +""" +multiplicity 2 +1 C u1 p0 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 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90463,0.00589849,7.81231e-05,-1.80117e-07,1.18554e-10,9650.5,9.9171], Tmin=(10,'K'), Tmax=(534.789,'K')), + NASAPolynomial(coeffs=[4.86565,0.0187317,-1.40288e-05,4.76438e-09,-5.9818e-13,9261.41,3.2054], Tmin=(534.789,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (80.2075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 2, 'C-O': 3, 'H-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 1, max scan energy: 17.33 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.25547800 -0.10084000 0.43121100 +C 0.11531600 -0.08069300 -0.27714900 +O -0.61842800 1.10069200 -0.25205800 +O -1.80956900 0.29758000 0.05355500 +O -0.92934600 -0.86996000 0.19234100 +H 1.98655100 -0.34677900 -0.14790000 +""", +) + +entry( + index = 5, + label = "[C]1OO1", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u2 p0 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.02353,-0.00205332,2.01618e-05,-3.30115e-08,1.81491e-11,26414.8,6.69132], Tmin=(10,'K'), Tmax=(543.095,'K')), + NASAPolynomial(coeffs=[3.37855,0.00442935,-2.52748e-06,7.13421e-10,-7.88855e-14,26459.3,9.17402], Tmin=(543.095,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (219.626,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'O-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.14871100 0.61738500 -0.01032400 +O -0.83209300 -0.52801300 -0.05350100 +O 0.98080500 -0.08937200 0.06382500 +""", +) + +entry( + index = 6, + label = "[O][C]1OO1", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u1 p2 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16232,0.0926311,-0.000549637,1.29378e-06,-1.05934e-09,-11777,15.6206], Tmin=(10,'K'), Tmax=(388.93,'K')), + NASAPolynomial(coeffs=[6.54607,0.00420699,-1.79705e-06,2.3099e-10,7.54724e-15,-11634.7,7.70545], Tmin=(388.93,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-97.9559,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'O-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.36797300 -0.75525400 0.27943300 +C 2.09070800 0.09366700 0.09443800 +O -1.48598500 0.87122900 -0.31715400 +O -1.97269600 -0.20964100 -0.05671800 +""", +) + +entry( + index = 7, + label = "[O]C1[O]OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92232,0.00476147,7.29026e-05,-1.60404e-07,1.02914e-10,-35594.7,10.2387], Tmin=(10,'K'), Tmax=(537.749,'K')), + NASAPolynomial(coeffs=[4.23929,0.0190827,-1.35694e-05,4.4765e-09,-5.53349e-13,-35870,6.66386], Tmin=(537.749,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-295.978,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: Another conformer for [O]C1[O]OO1[323] exists which is 2.67 kJ/mol lower.Another conformer for [O]C1[O]OO1[323] exists which is 2.67 kJ/mol lower. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.13168800 1.56944100 -0.39826200 +C -0.01896600 0.42541800 -0.10941300 +O 0.89006200 -0.49985100 0.15169600 +O -1.33292400 -0.07273100 -0.01693000 +O -1.42331600 -1.35383600 0.30862600 +H 1.75345400 -0.06844100 0.06428200 +""", +) + +entry( + index = 8, + label = "[O]C1OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93632,0.00523728,2.95862e-05,-5.9734e-08,3.43164e-11,-10291.8,8.67808], Tmin=(10,'K'), Tmax=(582.122,'K')), + NASAPolynomial(coeffs=[3.53284,0.0141503,-9.20351e-06,2.81019e-09,-3.26242e-13,-10348.9,9.51273], Tmin=(582.122,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-85.5835,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'O-O': 1, 'C-H': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.46439500 -0.59205100 0.49694800 +C 0.52222200 -0.00147300 0.10219500 +O -0.75496200 -0.63074200 0.07987000 +O -1.66656300 0.20632300 -0.39733900 +H 0.43413300 1.02117600 -0.28168700 +""", +) + +entry( + index = 9, + label = "O[CH]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93294,0.00398729,5.80929e-05,-1.24559e-07,7.73948e-11,-23332.1,8.04999], Tmin=(10,'K'), Tmax=(565.246,'K')), + NASAPolynomial(coeffs=[4.70854,0.0139186,-9.18191e-06,3.04904e-09,-3.89996e-13,-23666.1,2.5716], Tmin=(565.246,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-194.02,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2, 'C-O': 2, 'C-H': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 1, max scan energy: 16.17 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.26385900 0.10555800 0.39811000 +C -0.00644600 0.35447800 -0.11540000 +O 0.53122600 1.49114500 0.39520100 +H -1.67487300 -0.58879300 -0.12800600 +H 0.70490700 -0.46880000 -0.10152200 +H -0.17687700 2.14325200 0.47561800 +""", +) + +entry( + index = 10, + label = "CH2O3[20]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94605,0.00299625,6.16257e-05,-1.13518e-07,6.16657e-11,-75640.7,6.85646], Tmin=(10,'K'), Tmax=(617.147,'K')), + NASAPolynomial(coeffs=[3.10828,0.0217263,-1.62249e-05,5.50008e-09,-6.9305e-13,-75790.5,8.44184], Tmin=(617.147,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-628.937,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (124.717,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'H-O': 2, 'C-O': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 44.00 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 6], rotor symmetry: 1, max scan energy: 44.00 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.62733600 1.44401200 0.23764000 +C 0.03063800 0.40692200 0.10049800 +O -1.27020700 0.21576800 0.34845400 +O 0.55768300 -0.74682700 -0.32530500 +H -1.61600800 1.06611200 0.65249700 +H 1.49362800 -0.57146800 -0.49371100 +""", +) + +entry( + index = 11, + label = "C2H4O3[183]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92374,0.0044405,9.92695e-05,-1.8914e-07,1.08907e-10,-67674.2,10.2514], Tmin=(10,'K'), Tmax=(569.557,'K')), + NASAPolynomial(coeffs=[2.28908,0.0333374,-2.27034e-05,7.31907e-09,-8.93064e-13,-67770.5,14.7376], Tmin=(569.557,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-562.707,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'H-O': 1, 'C-H': 3, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 1, max scan energy: 25.04 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.84273600 0.80564200 0.59027800 +C 1.58279400 -0.19083500 -0.03942700 +O 0.35680200 -0.59234100 -0.38294400 +C -0.70769300 0.30827600 0.03350700 +O -0.84723000 0.36286600 1.40437300 +H 2.32859700 -0.90161300 -0.40996300 +H -0.49407200 1.28248400 -0.40747200 +H -1.60610300 -0.13109000 -0.38428600 +H -0.10633500 0.87990500 1.74773400 +""", +) + +entry( + index = 12, + label = "CH2O4[194]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {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=[3.85404,0.00959427,0.00010179,-2.6977e-07,1.99028e-10,-63896.8,9.16176], Tmin=(10,'K'), Tmax=(490.885,'K')), + NASAPolynomial(coeffs=[6.17327,0.0190312,-1.36304e-05,4.57166e-09,-5.76383e-13,-64465.9,-3.85431], Tmin=(490.885,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-531.3,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (149.66,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'O-O': 1, 'H-O': 2, 'C-O': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 1, max scan energy: 36.90 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [2, 4, 5, 7], rotor symmetry: 1, max scan energy: 13.84 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.22532000 1.14212400 0.42977700 +C 0.37536100 0.04990500 -0.06283500 +O 1.46072100 -0.71698300 -0.00378500 +O -0.55376500 -0.60152400 -0.77752500 +O -1.74840600 0.19689500 -0.86571800 +H 2.11929900 -0.23249300 0.51434800 +H -1.47982300 0.99058700 -0.35171900 +""", +) + +entry( + index = 13, + label = "[O]C[[O]]O[222]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u1 p2 c0 {4,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94547,0.00319543,6.16641e-05,-1.21967e-07,7.1897e-11,-10258.9,9.8819], Tmin=(10,'K'), Tmax=(569.247,'K')), + NASAPolynomial(coeffs=[3.47466,0.0190356,-1.3098e-05,4.26377e-09,-5.25052e-13,-10408.4,10.1046], Tmin=(569.247,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-85.3198,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-H': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.83633100 1.32959800 0.30960400 +C -0.34906800 0.05785900 0.24481300 +O -0.44550300 -0.31103400 -1.07739600 +O 0.92882600 -0.14457400 0.73046000 +H -1.03690100 -0.49735300 0.91296400 +H 1.54993300 0.25726300 0.10679800 +""", +) + +entry( + index = 14, + label = "OC1OO1[239]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0955,-0.00811778,0.000106168,-1.74792e-07,8.97178e-11,-28933.5,8.10056], Tmin=(10,'K'), Tmax=(650.132,'K')), + NASAPolynomial(coeffs=[3.05265,0.0215236,-1.58069e-05,5.23388e-09,-6.38612e-13,-29288.7,8.90783], Tmin=(650.132,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-240.572,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'H-O': 1, 'C-H': 1, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 1, max scan energy: 26.02 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.08900000 0.44632000 -0.00610100 +C -0.24765200 0.26502000 0.00223000 +O -0.78833000 -0.75358100 0.76819600 +O -0.79834000 -0.75006600 -0.76126700 +H 1.50999700 -0.42577800 -0.01086200 +H -0.76467500 1.21808600 0.00780500 +""", +) + +entry( + index = 15, + label = "[O]O[C]1OO1[268]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u1 p2 c0 {3,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86872,0.014298,7.12427e-06,-2.99464e-08,1.7165e-11,65677.5,10.8387], Tmin=(10,'K'), Tmax=(728.917,'K')), + NASAPolynomial(coeffs=[6.04348,0.0121154,-8.45172e-06,2.653e-09,-3.10647e-13,65101.3,-0.742717], Tmin=(728.917,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (546.066,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 2, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [O]O[C]1OO1[268] exists which is 1.60 kJ/mol lower.Another conformer for [O]O[C]1OO1[268] exists which is 1.60 kJ/mol lower. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 2.00068600 0.09623500 -0.03518900 +O 0.83328800 -0.15390900 0.54986400 +C -0.23828500 0.10068600 -0.31905500 +O -1.26708100 -0.75989700 -0.35214800 +O -1.32875700 0.72020600 0.15758300 +""", +) + +entry( + index = 16, + label = "OC1[O]OO1[283]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84606,0.00998608,0.000101388,-2.68274e-07,1.95365e-10,-54677.9,8.26505], Tmin=(10,'K'), Tmax=(502.184,'K')), + NASAPolynomial(coeffs=[6.68619,0.0178346,-1.30697e-05,4.49808e-09,-5.77985e-13,-55347.3,-7.30618], Tmin=(502.184,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-454.655,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (149.66,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'H-O': 2, 'C-O': 4} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 1, max scan energy: 16.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 1, max scan energy: 16.87 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 1.36902900 -0.00830400 -0.20727200 +C 0.04188400 0.12816000 -0.03901400 +O -0.29380500 1.40144000 -0.31163000 +O -0.80012800 -0.89573400 -0.45391600 +O -0.57405800 -0.51965800 1.02420500 +H 1.59526700 -0.92582400 -0.00843100 +H -1.24779400 1.48451300 -0.18685900 +""", +) + +entry( + index = 17, + label = "O1OC12OO2[297]", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94698,0.00292556,5.4325e-05,-1.01803e-07,5.5408e-11,-1582.16,7.12897], Tmin=(10,'K'), Tmax=(626.885,'K')), + NASAPolynomial(coeffs=[3.60176,0.018385,-1.43864e-05,5.00229e-09,-6.38218e-13,-1799.36,6.55567], Tmin=(626.885,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-13.1793,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 2, 'C-O': 4} + +External symmetry: 4, optical isomers: 1 + +Geometry: +O 1.09233900 -0.57132100 0.52937300 +O 1.08036900 0.58654100 -0.53723300 +C 0.00000000 0.00000000 0.00000000 +O -1.08471200 -0.54091800 -0.57502500 +O -1.08799500 0.52569800 0.58288500 +""", +) + +entry( + index = 18, + label = "O[C][O]O[18]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,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=[3.84601,0.0109214,9.43581e-05,-2.86388e-07,2.37473e-10,-47720.4,8.74115], Tmin=(10,'K'), Tmax=(442.516,'K')), + NASAPolynomial(coeffs=[6.07727,0.0164138,-1.12432e-05,3.74861e-09,-4.72884e-13,-48169.1,-3.04319], Tmin=(442.516,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-396.782,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (149.66,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 3, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 1, max scan energy: 14.26 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 4], dihedral: [1, 2, 4, 7], rotor symmetry: 1, max scan energy: 14.26 kJ/mol + + +External symmetry: 3, optical isomers: 2 + +Geometry: +O 0.24202700 1.23907400 -0.39432000 +C 0.08011600 0.01448500 0.19516600 +O 0.78631900 -0.96162300 -0.45431100 +O -1.24121900 -0.31599200 0.33003100 +H -0.28367200 1.87629400 0.10366800 +H 1.70172600 -0.66537200 -0.52262000 +H -1.28529800 -1.18686500 0.74238500 +""", +) + +entry( + index = 19, + label = "[CH]1OO1[168]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07697,-0.00572596,4.68985e-05,-6.67202e-08,3.06201e-11,27222.5,7.05763], Tmin=(10,'K'), Tmax=(696.583,'K')), + NASAPolynomial(coeffs=[2.58418,0.0111392,-7.27659e-06,2.21944e-09,-2.55876e-13,27229.3,12.2755], Tmin=(696.583,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (226.35,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 1, 'O-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.26094900 -0.00466700 0.34185400 +O -0.74949600 -0.77643400 -0.12724200 +O -0.75615100 0.77383400 -0.10099800 +H 1.25294500 0.00736100 -0.11713600 +""", +) + +entry( + index = 20, + label = "CH2O4[297]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u1 p2 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86599,0.00866231,0.000100342,-2.5293e-07,1.80068e-10,-35062.7,11.0388], Tmin=(10,'K'), Tmax=(502.257,'K')), + NASAPolynomial(coeffs=[5.69077,0.0206559,-1.46986e-05,4.9207e-09,-6.18227e-13,-35580.5,0.161199], Tmin=(502.257,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-291.561,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2, 'C-O': 4} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 5], dihedral: [1, 2, 5, 7], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.74299200 1.27405400 -0.36399300 +C 0.10017900 0.24657500 0.07105800 +O 0.59910600 0.80407900 1.18576800 +O -0.69840700 -0.87000700 0.27412600 +O 1.06543300 -0.02158500 -0.85651400 +H -1.09964500 -0.78943500 1.14957500 +H 0.71053500 -0.66552700 -1.48436800 +""", +) + +entry( + index = 21, + label = "O[C]1OO1[262]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {4,S} {5,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93537,0.00417763,5.42901e-05,-1.31746e-07,9.21733e-11,-945.911,9.66795], Tmin=(10,'K'), Tmax=(500.046,'K')), + NASAPolynomial(coeffs=[4.45112,0.0126538,-8.9382e-06,2.94887e-09,-3.6476e-13,-1155.04,5.96183], Tmin=(500.046,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-7.8807,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (103.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +lot: qbs +Bond corrections: {'O-O': 1, 'C-O': 3, 'H-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 1, max scan energy: 8.51 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.12098400 0.08488700 0.46174100 +C -0.21583100 -0.07414000 0.49745000 +O -0.82952400 -0.17769200 1.68732900 +O -1.09909000 0.95805500 0.67101500 +H 1.42219500 -0.00452400 -0.44992500 +""", +) + +entry( + index = 22, + label = "OO[C]1OO1[266]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80238,0.0193202,-2.90836e-06,-1.79305e-08,1.16996e-11,11141,11.4911], Tmin=(10,'K'), Tmax=(742.511,'K')), + NASAPolynomial(coeffs=[6.24867,0.0143622,-9.49925e-06,2.89769e-09,-3.33483e-13,10551.2,-1.10856], Tmin=(742.511,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (92.616,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +lot: qbs +Bond corrections: {'O-O': 2, 'C-O': 3, 'H-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 1, max scan energy: 20.57 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[1, 2]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.72065500 -0.34247800 -0.33672600 +O 0.48268500 -0.64589200 0.37697300 +C 0.72880800 -1.73239800 1.14470900 +O 1.04906900 -1.66451300 2.47364900 +O -0.29067500 -2.18015900 1.88999400 +H 1.84463500 0.57342900 -0.04503800 +""", +)