From df2c61f8584891ca96e609dd139abe78dfc2b042 Mon Sep 17 00:00:00 2001 From: jimchu Date: Fri, 20 Dec 2019 16:26:57 -0500 Subject: [PATCH] Add thermo of four species related to Pyracyclene formation Thermo data are calculated at the CBS-QB3 level with 1D-HR --- input/thermo/libraries/Aromatics_1dHR.py | 513 ++++++++++++++++++----- 1 file changed, 405 insertions(+), 108 deletions(-) diff --git a/input/thermo/libraries/Aromatics_1dHR.py b/input/thermo/libraries/Aromatics_1dHR.py index eef3b1d3dc..3da060bf9f 100644 --- a/input/thermo/libraries/Aromatics_1dHR.py +++ b/input/thermo/libraries/Aromatics_1dHR.py @@ -26527,6 +26527,78 @@ entry( index = 379, + label = "C14H8_15", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {8,S} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {11,S} +5 C u0 p0 c0 {2,B} {12,S} {13,B} +6 C u0 p0 c0 {1,B} {7,S} {14,B} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {3,S} {7,D} {16,S} +9 C u0 p0 c0 {3,B} {10,B} {17,S} +10 C u0 p0 c0 {4,B} {9,B} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {19,S} +12 C u0 p0 c0 {5,S} {11,D} {20,S} +13 C u0 p0 c0 {5,B} {14,B} {21,S} +14 C u0 p0 c0 {6,B} {13,B} {22,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.32012,0.0889282,-2.06974e-05,-3.11043e-08,1.58917e-11,48685.5,38.2606], Tmin=(200,'K'), Tmax=(1071.35,'K')), + NASAPolynomial(coeffs=[14.5408,0.0594099,-3.14068e-05,7.94134e-09,-7.75875e-13,42725.4,-59.0941], Tmin=(1071.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (400.753,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 1 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C 2.34039000 1.64481400 -0.61139300 +C 2.83297200 0.37345600 -0.62565300 +C 1.73427000 -0.58949100 -0.32512500 +C 1.51416300 -1.95123500 -0.18225200 +C 0.19693500 -2.46512200 0.13272000 +C -0.88201400 -1.61017600 0.30047400 +C -2.34039100 -1.64481400 0.61138800 +C -2.83297300 -0.37345600 0.62564900 +C -1.73426500 0.58949300 0.32514800 +C -1.51416200 1.95123600 0.18225800 +C -0.19693300 2.46512300 -0.13271400 +C 0.88201900 1.61017700 -0.30045100 +C 0.61452500 0.23974300 -0.14691800 +C -0.61451500 -0.23973900 0.14696700 +H 2.92102200 2.53817400 -0.79741400 +H 3.86248100 0.10825600 -0.82467000 +H 2.31804800 -2.67019100 -0.30144900 +H 0.08811300 -3.54014900 0.23176800 +H -2.92102800 -2.53817600 0.79738500 +H -3.86248700 -0.10825800 0.82464200 +H -2.31805200 2.67018900 0.30142900 +H -0.08811800 3.54014700 -0.23178700 +""", +) + +entry( + index = 380, label = "C14H9_1", molecule = """ @@ -26574,7 +26646,7 @@ ) entry( - index = 380, + index = 381, label = "C14H9_2", molecule = """ @@ -26627,7 +26699,7 @@ ) entry( - index = 381, + index = 382, label = "C14H9_3", molecule = """ @@ -26706,7 +26778,7 @@ ) entry( - index = 382, + index = 383, label = "C14H9_4", molecule = """ @@ -26781,7 +26853,7 @@ ) entry( - index = 383, + index = 384, label = "C14H9_5", molecule = """ @@ -26860,7 +26932,7 @@ ) entry( - index = 384, + index = 385, label = "C14H9_6", molecule = """ @@ -26939,7 +27011,7 @@ ) entry( - index = 385, + index = 386, label = "C14H9_7", molecule = """ @@ -27014,7 +27086,7 @@ ) entry( - index = 386, + index = 387, label = "C14H9_8", molecule = """ @@ -27089,7 +27161,7 @@ ) entry( - index = 387, + index = 388, label = "C14H9_9", molecule = """ @@ -27164,7 +27236,7 @@ ) entry( - index = 388, + index = 389, label = "C14H9_10", molecule = """ @@ -27243,7 +27315,7 @@ ) entry( - index = 389, + index = 390, label = "C14H9_11", molecule = """ @@ -27322,7 +27394,7 @@ ) entry( - index = 390, + index = 391, label = "C14H9_12", molecule = """ @@ -27401,7 +27473,7 @@ ) entry( - index = 391, + index = 392, label = "C14H9_13", molecule = """ @@ -27476,7 +27548,7 @@ ) entry( - index = 392, + index = 393, label = "C14H9_14", molecule = """ @@ -27555,7 +27627,7 @@ ) entry( - index = 393, + index = 394, label = "C14H9_15", molecule = """ @@ -27634,7 +27706,7 @@ ) entry( - index = 394, + index = 395, label = "C14H9_16", molecule = """ @@ -27709,7 +27781,7 @@ ) entry( - index = 395, + index = 396, label = "C14H9_17", molecule = """ @@ -27784,7 +27856,7 @@ ) entry( - index = 396, + index = 397, label = "C14H9_18", molecule = """ @@ -27863,7 +27935,7 @@ ) entry( - index = 397, + index = 398, label = "C14H9_19", molecule = """ @@ -27938,7 +28010,7 @@ ) entry( - index = 398, + index = 399, label = "C14H9_20", molecule = """ @@ -28017,7 +28089,7 @@ ) entry( - index = 399, + index = 400, label = "C14H9_21", molecule = """ @@ -28096,7 +28168,7 @@ ) entry( - index = 400, + index = 401, label = "C14H9_22", molecule = """ @@ -28171,7 +28243,7 @@ ) entry( - index = 401, + index = 402, label = "C14H9_23", molecule = """ @@ -28246,7 +28318,7 @@ ) entry( - index = 402, + index = 403, label = "C14H9_24", molecule = """ @@ -28321,7 +28393,7 @@ ) entry( - index = 403, + index = 404, label = "C14H9_25", molecule = """ @@ -28396,7 +28468,7 @@ ) entry( - index = 404, + index = 405, label = "C14H9_26", molecule = """ @@ -28474,7 +28546,7 @@ ) entry( - index = 405, + index = 406, label = "C14H9_27", molecule = """ @@ -28549,7 +28621,7 @@ ) entry( - index = 406, + index = 407, label = "C14H9_28", molecule = """ @@ -28605,7 +28677,7 @@ ) entry( - index = 407, + index = 408, label = "C14H9_29", molecule = """ @@ -28661,7 +28733,7 @@ ) entry( - index = 408, + index = 409, label = "C14H9_30", molecule = """ @@ -28717,7 +28789,232 @@ ) entry( - index = 409, + index = 410, + label = "C14H9_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,S} {6,B} +4 C u0 p0 c0 {2,B} {10,S} {14,B} +5 C u0 p0 c0 {3,S} {9,D} {11,S} +6 C u0 p0 c0 {3,B} {12,S} {13,B} +7 C u1 p0 c0 {1,S} {9,S} {16,S} +8 C u0 p0 c0 {1,S} {10,D} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {18,S} +10 C u0 p0 c0 {4,S} {8,D} {23,S} +11 C u0 p0 c0 {5,S} {12,D} {19,S} +12 C u0 p0 c0 {6,S} {11,D} {20,S} +13 C u0 p0 c0 {6,B} {14,B} {21,S} +14 C u0 p0 c0 {4,B} {13,B} {22,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64215,0.0927241,-2.07529e-05,-3.32764e-08,1.68311e-11,56216.5,41.8755], Tmin=(200,'K'), Tmax=(1071.57,'K')), + NASAPolynomial(coeffs=[14.9639,0.0623454,-3.29259e-05,8.32645e-09,-8.14092e-13,49985.6,-59.642], Tmin=(1071.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (463.189,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 2 + +Geometry: +C -0.75240700 -2.34404300 -0.13927100 +H -1.30818500 -3.24375900 -0.38267100 +C 0.62180500 -2.37531600 -0.18437000 +C 1.41501600 -1.21491600 0.08987000 +C 2.76526500 -0.80224100 -0.13906800 +C 2.83058600 0.59093300 -0.10320000 +C 1.49163400 1.13562300 0.13043100 +C 0.83264200 2.36379400 -0.02496200 +C -0.58142300 2.41395600 -0.08097000 +C -1.34193800 1.24374500 0.07214200 +C -2.70902100 0.81039900 -0.26710200 +C -2.81044300 -0.53893100 -0.20120700 +C -1.52714500 -1.14299000 0.38088900 +C -0.66249200 0.06284600 0.39325900 +C 0.68811600 0.00061700 0.33762500 +H 1.10646000 -3.29432500 -0.50015700 +H 3.59811400 -1.45361200 -0.36638700 +H 3.72569700 1.17258300 -0.28067900 +H 1.39044200 3.27770000 -0.20126300 +H -1.05919600 3.35837400 -0.31785900 +H -3.51225600 1.47367400 -0.56407400 +H -3.70936600 -1.10943500 -0.39655300 +H -1.79288600 -1.40206500 1.42525300 +""", +) + +entry( + index = 411, + label = "C14H9_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {7,B} {8,S} +3 C u0 p0 c0 {1,B} {9,S} {10,B} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {1,B} {4,B} {14,B} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {2,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 C u0 p0 c0 {3,S} {8,D} {19,S} +10 C u0 p0 c0 {3,B} {12,B} {20,S} +11 C u0 p0 c0 {4,S} {13,D} {15,S} +12 C u0 p0 c0 {10,B} {14,B} {21,S} +13 C u0 p0 c0 {11,D} {22,S} {23,S} +14 C u1 p0 c0 {5,B} {12,B} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.16875,0.104433,-5.07937e-05,-6.99204e-09,9.09612e-12,66552.5,45.6379], Tmin=(200,'K'), Tmax=(1063.58,'K')), + NASAPolynomial(coeffs=[16.1589,0.0588762,-3.01122e-05,7.35414e-09,-6.95284e-13,60481.2,-61.8988], Tmin=(1063.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (548.992,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C 3.70804500 0.82146900 -0.00000900 +H 4.78953600 0.89078700 -0.00001400 +C 3.10197000 -0.36993100 -0.00001500 +C 1.66388100 -0.64848700 -0.00001000 +C 1.24654900 -1.97901900 -0.00001600 +C -0.10958800 -2.39005800 -0.00001100 +C -1.09587500 -1.42833100 0.00000000 +C -2.56499800 -1.41729300 0.00000900 +C -2.99625800 -0.12664700 0.00001900 +C -1.82976900 0.77207900 0.00001900 +C -1.64799600 2.13907500 0.00002600 +C -0.31171400 2.64630300 0.00002200 +C 0.73319400 1.77063100 0.00001100 +C 0.64327100 0.36814700 0.00000200 +C -0.69039800 -0.07041000 0.00000700 +H 3.72609000 -1.26087800 -0.00002600 +H 2.01163100 -2.74826600 -0.00002500 +H -0.34209400 -3.44974200 -0.00001700 +H -3.19223200 -2.29815500 0.00000600 +H -4.02763600 0.19854700 0.00002700 +H -2.48218700 2.83320400 0.00003500 +H -0.14578100 3.71838200 0.00002800 +H 3.15481500 1.75397900 0.00000200 +""", +) + +entry( + index = 412, + label = "C14H9_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {9,B} +3 C u0 p0 c0 {2,B} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {8,S} {14,B} +6 C u0 p0 c0 {4,B} {10,B} {11,S} +7 C u0 p0 c0 {4,B} {12,S} {13,B} +8 C u1 p0 c0 {1,S} {5,S} {17,S} +9 C u0 p0 c0 {2,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} +11 C u0 p0 c0 {6,S} {12,D} {20,S} +12 C u0 p0 c0 {7,S} {11,D} {21,S} +13 C u0 p0 c0 {7,B} {14,B} {22,S} +14 C u0 p0 c0 {5,B} {13,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64867,0.0933286,-2.28894e-05,-3.12041e-08,1.62128e-11,48555,41.5575], Tmin=(200,'K'), Tmax=(1068.62,'K')), + NASAPolynomial(coeffs=[14.785,0.0623404,-3.27477e-05,8.23223e-09,-8.00305e-13,42444.9,-58.7527], Tmin=(1068.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (399.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C -2.39382000 -1.38047200 -0.13535600 +H -3.09855600 -2.19640800 -0.23171100 +C -2.83234900 0.08911600 -0.11482400 +C -1.51672800 0.85116100 0.03406900 +C -1.08303800 2.17177600 0.12668400 +C 0.30921900 2.48092100 0.26400700 +C 1.26902900 1.46714900 0.30873400 +C 2.72828600 1.28568000 0.43208900 +C 3.02932000 -0.06199900 0.40420000 +C 1.79775700 -0.82959800 0.26261200 +C 1.36217800 -2.16781300 0.16911200 +C -0.00316500 -2.49600600 0.03342400 +C -1.01015300 -1.47826200 -0.01536800 +C -0.53197200 -0.13475100 0.08216500 +C 0.78435800 0.15659300 0.21196100 +H -3.37094700 0.35481400 -1.03358600 +H -3.52735600 0.28375100 0.71215300 +H -1.78623700 2.99755200 0.09729600 +H 0.59217900 3.52644100 0.33191900 +H 3.45683900 2.07951800 0.52967800 +H 4.02691400 -0.47366700 0.47682200 +H 2.07817300 -2.98329300 0.20006600 +H -0.27993100 -3.54220300 -0.03396000 +""", +) + +entry( + index = 413, label = "C14H10_1", molecule = """ @@ -28793,7 +29090,7 @@ ) entry( - index = 410, + index = 414, label = "C14H10_2", molecule = """ @@ -28869,7 +29166,7 @@ ) entry( - index = 411, + index = 415, label = "C14H10_3", molecule = """ @@ -28948,7 +29245,7 @@ ) entry( - index = 412, + index = 416, label = "C14H10_4", molecule = """ @@ -29028,7 +29325,7 @@ ) entry( - index = 413, + index = 417, label = "C14H10_5", molecule = """ @@ -29108,7 +29405,7 @@ ) entry( - index = 414, + index = 418, label = "C14H10_6", molecule = """ @@ -29188,7 +29485,7 @@ ) entry( - index = 415, + index = 419, label = "C14H10_7", molecule = """ @@ -29264,7 +29561,7 @@ ) entry( - index = 416, + index = 420, label = "C14H10_8", molecule = """ @@ -29340,7 +29637,7 @@ ) entry( - index = 417, + index = 421, label = "C14H10_9", molecule = """ @@ -29420,7 +29717,7 @@ ) entry( - index = 418, + index = 422, label = "C14H10_10", molecule = """ @@ -29496,7 +29793,7 @@ ) entry( - index = 419, + index = 423, label = "C14H10_11", molecule = """ @@ -29576,7 +29873,7 @@ ) entry( - index = 420, + index = 424, label = "C14H10_12", molecule = """ @@ -29656,7 +29953,7 @@ ) entry( - index = 421, + index = 425, label = "C14H10_13", molecule = """ @@ -29732,7 +30029,7 @@ ) entry( - index = 422, + index = 426, label = "C14H11_1", molecule = """ @@ -29815,7 +30112,7 @@ ) entry( - index = 423, + index = 427, label = "C14H11_2", molecule = """ @@ -29898,7 +30195,7 @@ ) entry( - index = 424, + index = 428, label = "C14H11_3", molecule = """ @@ -29981,7 +30278,7 @@ ) entry( - index = 425, + index = 429, label = "C14H11_4", molecule = """ @@ -30060,7 +30357,7 @@ ) entry( - index = 426, + index = 430, label = "C14H11_5", molecule = """ @@ -30143,7 +30440,7 @@ ) entry( - index = 427, + index = 431, label = "C14H11_6", molecule = """ @@ -30226,7 +30523,7 @@ ) entry( - index = 428, + index = 432, label = "C14H11_7", molecule = """ @@ -30305,7 +30602,7 @@ ) entry( - index = 429, + index = 433, label = "C14H11_8", molecule = """ @@ -30384,7 +30681,7 @@ ) entry( - index = 430, + index = 434, label = "C14H11_9", molecule = """ @@ -30463,7 +30760,7 @@ ) entry( - index = 431, + index = 435, label = "C14H11_10", molecule = """ @@ -30542,7 +30839,7 @@ ) entry( - index = 432, + index = 436, label = "C14H11_11", molecule = """ @@ -30625,7 +30922,7 @@ ) entry( - index = 433, + index = 437, label = "C14H11_12", molecule = """ @@ -30704,7 +31001,7 @@ ) entry( - index = 434, + index = 438, label = "C14H11_13", molecule = """ @@ -30786,7 +31083,7 @@ ) entry( - index = 435, + index = 439, label = "C14H11_14", molecule = """ @@ -30865,7 +31162,7 @@ ) entry( - index = 436, + index = 440, label = "C14H11_15", molecule = """ @@ -30948,7 +31245,7 @@ ) entry( - index = 437, + index = 441, label = "C14H11_16", molecule = """ @@ -31032,7 +31329,7 @@ ) entry( - index = 438, + index = 442, label = "C14H11_17", molecule = """ @@ -31114,7 +31411,7 @@ ) entry( - index = 439, + index = 443, label = "C14H11_18", molecule = """ @@ -31193,7 +31490,7 @@ ) entry( - index = 440, + index = 444, label = "C14H11_19", molecule = """ @@ -31277,7 +31574,7 @@ ) entry( - index = 441, + index = 445, label = "C14H11_20", molecule = """ @@ -31356,7 +31653,7 @@ ) entry( - index = 442, + index = 446, label = "C14H11_21", molecule = """ @@ -31439,7 +31736,7 @@ ) entry( - index = 443, + index = 447, label = "C14H11_22", molecule = """ @@ -31518,7 +31815,7 @@ ) entry( - index = 444, + index = 448, label = "C14H11_23", molecule = """ @@ -31601,7 +31898,7 @@ ) entry( - index = 445, + index = 449, label = "C14H11_24", molecule = """ @@ -31680,7 +31977,7 @@ ) entry( - index = 446, + index = 450, label = "C14H11_25", molecule = """ @@ -31764,7 +32061,7 @@ ) entry( - index = 447, + index = 451, label = "C14H11_26", molecule = """ @@ -31847,7 +32144,7 @@ ) entry( - index = 448, + index = 452, label = "C14H11_27", molecule = """ @@ -31926,7 +32223,7 @@ ) entry( - index = 449, + index = 453, label = "C14H11_28", molecule = """ @@ -32009,7 +32306,7 @@ ) entry( - index = 450, + index = 454, label = "C14H11_29", molecule = """ @@ -32092,7 +32389,7 @@ ) entry( - index = 451, + index = 455, label = "C14H11_30", molecule = """ @@ -32176,7 +32473,7 @@ ) entry( - index = 452, + index = 456, label = "C14H11_31", molecule = """ @@ -32255,7 +32552,7 @@ ) entry( - index = 453, + index = 457, label = "C14H11_32", molecule = """ @@ -32334,7 +32631,7 @@ ) entry( - index = 454, + index = 458, label = "C14H11_33", molecule = """ @@ -32413,7 +32710,7 @@ ) entry( - index = 455, + index = 459, label = "C14H11_34", molecule = """ @@ -32492,7 +32789,7 @@ ) entry( - index = 456, + index = 460, label = "C14H11_35", molecule = """ @@ -32575,7 +32872,7 @@ ) entry( - index = 457, + index = 461, label = "C14H11_36", molecule = """ @@ -32654,7 +32951,7 @@ ) entry( - index = 458, + index = 462, label = "C14H11_37", molecule = """ @@ -32737,7 +33034,7 @@ ) entry( - index = 459, + index = 463, label = "C14H11_38", molecule = """ @@ -32816,7 +33113,7 @@ ) entry( - index = 460, + index = 464, label = "C14H11_39", molecule = """ @@ -32895,7 +33192,7 @@ ) entry( - index = 461, + index = 465, label = "C14H11_40", molecule = """ @@ -32974,7 +33271,7 @@ ) entry( - index = 462, + index = 466, label = "C15H12", molecule = """ @@ -33059,7 +33356,7 @@ ) entry( - index = 463, + index = 467, label = "C16H9_1", molecule = """ @@ -33138,7 +33435,7 @@ ) entry( - index = 464, + index = 468, label = "C16H9_2", molecule = """ @@ -33217,7 +33514,7 @@ ) entry( - index = 465, + index = 469, label = "C16H10_1", molecule = """ @@ -33297,7 +33594,7 @@ ) entry( - index = 466, + index = 470, label = "C16H10_2", molecule = """ @@ -33377,7 +33674,7 @@ ) entry( - index = 467, + index = 471, label = "C16H10_3", molecule = """ @@ -33457,7 +33754,7 @@ ) entry( - index = 468, + index = 472, label = "C16H10_4", molecule = """ @@ -33537,7 +33834,7 @@ ) entry( - index = 469, + index = 473, label = "C16H10_5", molecule = """ @@ -33617,7 +33914,7 @@ ) entry( - index = 470, + index = 474, label = "C16H10_6", molecule = """ @@ -33697,7 +33994,7 @@ ) entry( - index = 471, + index = 475, label = "C16H10_7", molecule = """ @@ -33777,7 +34074,7 @@ ) entry( - index = 472, + index = 476, label = "C16H10_8", molecule = """ @@ -33857,7 +34154,7 @@ ) entry( - index = 473, + index = 477, label = "C16H11_1", molecule = """ @@ -33940,7 +34237,7 @@ ) entry( - index = 474, + index = 478, label = "C16H11_2", molecule = """ @@ -34023,7 +34320,7 @@ ) entry( - index = 475, + index = 479, label = "C16H11_3", molecule = """ @@ -34109,7 +34406,7 @@ ) entry( - index = 476, + index = 480, label = "C16H11_4", molecule = """ @@ -34192,7 +34489,7 @@ ) entry( - index = 477, + index = 481, label = "C16H11_5", molecule = """ @@ -34278,7 +34575,7 @@ ) entry( - index = 478, + index = 482, label = "C16H11_6", molecule = """ @@ -34361,7 +34658,7 @@ ) entry( - index = 479, + index = 483, label = "C16H11_7", molecule = """ @@ -34444,7 +34741,7 @@ ) entry( - index = 480, + index = 484, label = "C16H11_8", molecule = """ @@ -34530,7 +34827,7 @@ ) entry( - index = 481, + index = 485, label = "C16H12_1", molecule = """ @@ -34582,7 +34879,7 @@ ) entry( - index = 482, + index = 486, label = "C16H12_2", molecule = """ @@ -34634,7 +34931,7 @@ ) entry( - index = 483, + index = 487, label = "C16H12_3", molecule = """ @@ -34718,7 +35015,7 @@ ) entry( - index = 484, + index = 488, label = "C18H10_1", molecule = """ @@ -34802,7 +35099,7 @@ ) entry( - index = 485, + index = 489, label = "C18H10_2", molecule = """ @@ -34886,7 +35183,7 @@ ) entry( - index = 486, + index = 490, label = "C18H12", molecule = """ @@ -34974,7 +35271,7 @@ ) entry( - index = 487, + index = 491, label = "C20H12", molecule = """