molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_301/PM7_reference

2,3-Dihydrofuran

301

0

1

C1CC=CO1

3.1.0

C1=COCC1

2024.03.5

C1COC=C1

20240905

[ "PM7" ]

2,3-Dihydrofuran H=-17.27 HR=NIST S=72.54 CP=19.07

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4493999481201172, 0, 0, 1.8939000368118286, 0, 1.4788000583648682, 0.5737000107765198, 0, 2.203399896621704, -0.42250001430511475, -0.0015999999595806003, 1.3041000366210938, 1.7388999462127686, 0.9053000211715698, -0.5511000156402588, 1.7390999794006348, -0.9042999744415283, -0.5526999831199646, 2.500699996948242, 0.8852999806404114, 1.7331000566482544, 2.50219988822937, -0.8844000101089478, 1.732800006866455, 0.5198000073432922, -0.0003000000142492354, 3.269200086593628, -1.4924999475479126, -0.0019000000320374966, 1.3708000183105469 ]

[ 1, 2, 1, 1, 5, 1, 2, 7, 1, 2, 6, 1, 2, 3, 1, 3, 9, 1, 3, 8, 1, 3, 4, 1, 4, 5, 2, 4, 10, 1, 5, 11, 1 ]

-72.25768

null

NIST

kJ/mol

null

303.50736

J/mol/K

79.78888

J/mol/K

null

-104.97656

kJ/mol

MOPAC_302/PM7_reference

2,3-Dihydrothiophene

302

0

1

C1CC=CS1

3.1.0

C1=CSCC1

2024.03.5

C1CSC=C1

20240905

[ "PM7" ]

2,3-Dihydrothiophene H=21.8 HR=DS1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.534999966621399, 0, 0, 2.036900043487549, 0, 1.4156999588012695, 1.117900013923645, -0.0017000000225380063, 2.383500099182129, -0.5392000079154968, -0.0034000000450760126, 1.7711000442504883, 1.2792999744415283, -0.0020000000949949026, 3.448899984359741, 3.1077001094818115, 0.0010999999940395355, 1.5681999921798706, 1.9286999702453613, 0.8834999799728394, -0.5436999797821045, 1.9291000366210938, -0.8830999732017517, -0.5440000295639038, -0.41370001435279846, 0.8870000243186951, -0.5044999718666077, -0.4138999879360199, -0.8849999904632568, -0.5078999996185303 ]

[ 1, 11, 1, 1, 10, 1, 1, 2, 1, 1, 5, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 7, 1, 3, 4, 2, 4, 5, 1, 4, 6, 1 ]

91.2112

null

DS1962

kJ/mol

null

52.182848

kJ/mol

MOPAC_303/PM7_reference

2,3-Dimethyl butane

303

0

1

CC(C(C)C)C

3.1.0

CC(C)C(C)C

2024.03.5

CC(C)C(C)C

20240905

[ "PM7" ]

2,3-Dimethyl butane HR=NIST H=-42.49

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5360000133514404, 0, 0, 2.090100049972534, 0, 1.4457999467849731, 3.625499963760376, -0.00019999999494757503, 1.4499000310897827, 2.025599956512451, -1.2299000024795532, -0.7778000235557556, 1.5979000329971313, 1.2281999588012695, 2.2251999378204346, -0.3991999924182892, -0.8507999777793884, 0.5616999864578247, -0.40450000762939453, 0.9153000116348267, 0.44359999895095825, -0.3937999904155731, -0.06539999693632126, -1.0202000141143799, 1.8950999975204468, 0.9208999872207642, -0.5175999999046326, 1.729599952697754, -0.9225000143051147, 1.9599000215530396, 4.031199932098389, -0.9110000133514404, 0.9976999759674072, 4.025899887084961, 0.8537999987602234, 0.8938000202178955, 4.017099857330322, 0.0568000003695488, 2.471400022506714, 3.1129000186920166, -1.22160005569458, -0.9049000144004822, 1.757699966430664, -2.1591999530792236, -0.26429998874664307, 1.5827000141143799, -1.2652000188827515, -1.7790000438690186, 1.8664000034332275, 2.1586999893188477, 1.7144999504089355, 0.5109000205993652, 1.2168999910354614, 2.353600025177002, 2.040800094604492, 1.2625000476837158, 3.2267000675201416 ]

[ 1, 9, 1, 1, 2, 1, 1, 8, 1, 1, 7, 1, 2, 5, 1, 2, 10, 1, 2, 3, 1, 3, 4, 1, 3, 11, 1, 3, 6, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 17, 1, 5, 15, 1, 5, 16, 1, 6, 18, 1, 6, 19, 1, 6, 20, 1 ]

-177.77816

null

NIST

kJ/mol

null

-159.34764

kJ/mol

MOPAC_304/PM7_reference

2,3-Dimethyl hexane

304

0

1

CCCC(C(C)C)C

3.1.0

CCCC(C)C(C)C

2024.03.5

CCCC(C)C(C)C

20240905

[ "PM7" ]

2,3-Dimethyl hexane HR=NIST H=-51.13

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5293999910354614, 0, 0, 2.075200080871582, 0, 1.433899998664856, 3.6164000034332275, 0.043299999088048935, 1.455199956893921, 4.113999843597412, 0.5157999992370605, 2.845099925994873, 3.8675999641418457, -0.5210000276565552, 3.9460999965667725, 5.604899883270264, 0.8762000203132629, 2.7915000915527344, 4.1956000328063965, -1.3176000118255615, 1.054800033569336, -0.4000000059604645, -0.8781999945640564, 0.5187000036239624, -0.40059998631477356, 0.8891000151634216, 0.49939998984336853, -0.39590001106262207, -0.01140000019222498, -1.021299958229065, 1.9053000211715698, -0.8820000290870667, -0.5519000291824341, 1.9055999517440796, 0.8830999732017517, -0.5501999855041504, 1.6640000343322754, 0.8684999942779541, 1.982200026512146, 1.712499976158142, -0.8931000232696533, 1.9747999906539917, 3.954900026321411, 0.8025000095367432, 0.7067000269889832, 3.5450000762939453, 1.4438999891281128, 3.1066999435424805, 2.815700054168701, -0.8233000040054321, 3.9821999073028564, 4.466400146484375, -1.4247000217437744, 3.789099931716919, 4.131100177764893, -0.11990000307559967, 4.930699825286865, 6.222599983215332, 0.002899999963119626, 2.5569000244140625, 5.805200099945068, 1.6368000507354736, 2.029900074005127, 5.948800086975098, 1.2716000080108643, 3.753200054168701, 5.289000034332275, -1.320099949836731, 1.1171000003814697, 3.824899911880493, -2.119800090789795, 1.7015999555587769, 3.9245998859405518, -1.5749000310897827, 0.025100000202655792 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 15, 1, 3, 14, 1, 4, 16, 1, 4, 8, 1, 4, 5, 1, 5, 7, 1, 5, 17, 1, 5, 6, 1, 6, 19, 1, 6, 18, 1, 6, 20, 1, 7, 22, 1, 7, 21, 1, 7, 23, 1, 8, 26, 1, 8, 24, 1, 8, 25, 1 ]

-213.92792

null

NIST

kJ/mol

null

-199.292288

kJ/mol

MOPAC_305/PM7_reference

2,3-Dimethyl pentane

305

0

1

CCC(C(C)C)C

3.1.0

CCC(C)C(C)C

2024.03.5

CCC(C)C(C)C

20240905

[ "PM7" ]

2,3-Dimethyl pentane HR=NIST H=-47.62

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5296000242233276, 0, 0, 2.0994999408721924, 0, 1.434000015258789, 3.5576999187469482, -0.5249999761581421, 1.4271999597549438, 4.5335001945495605, 0.4472000002861023, 0.7558000087738037, 4.028299808502197, -0.83160001039505, 2.8557000160217285, 1.9779000282287598, 1.395400047302246, 2.0553998947143555, -0.40139999985694885, -0.8726000189781189, 0.5266000032424927, -0.4000999927520752, 0.8938999772071838, 0.491100013256073, -0.39489999413490295, -0.019099999219179153, -1.0214999914169312, 1.8952000141143799, -0.8859000205993652, -0.5532000064849854, 1.9071999788284302, 0.8765000104904175, -0.5577999949455261, 1.4940999746322632, -0.7111999988555908, 2.0494000911712646, 3.5666000843048096, -1.483299970626831, 0.848800003528595, 4.204400062561035, 0.7087000012397766, -0.25529998540878296, 4.628799915313721, 1.378600001335144, 1.3241000175476074, 5.53380012512207, 0.00839999970048666, 0.6751999855041504, 4.065999984741211, 0.07410000264644623, 3.470099925994873, 3.3592000007629395, -1.5408999919891357, 3.3534998893737793, 5.032599925994873, -1.268399953842163, 2.853800058364868, 2.4151999950408936, 1.4250999689102173, 3.058799982070923, 2.486299991607666, 2.1531999111175537, 1.4502999782562256, 0.9283999800682068, 1.6960999965667725, 2.144399881362915 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 7, 1, 4, 5, 1, 4, 14, 1, 4, 6, 1, 5, 15, 1, 5, 17, 1, 5, 16, 1, 6, 20, 1, 6, 19, 1, 6, 18, 1, 7, 22, 1, 7, 23, 1, 7, 21, 1 ]

-199.24208

null

NIST

kJ/mol

null

-177.447624

kJ/mol

MOPAC_306/PM7_reference

2,3-Dimethyl phenol

306

0

1

Cc1c(C)cccc1O

3.1.0

Cc1cccc(O)c1C

2024.03.5

CC1=C(C)C(=CC=C1)O

20240905

[ "PM7" ]

2,3-Dimethyl phenol H=-37.59 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3594000339508057, 0, 0, 2.126499891281128, 0, 1.1715999841690063, 3.5220000743865967, -0.003700000001117587, 1.0369999408721924, 4.106299877166748, -0.00559999980032444, -0.23170000314712524, 3.3148999214172363, -0.004999999888241291, -1.3798999786376953, 1.9301999807357788, -0.0024999999441206455, -1.2768000364303589, 1.4854999780654907, 0.008999999612569809, 2.5155999660491943, 4.3968000411987305, -0.0012000000569969416, 2.2458999156951904, -0.3763999938964844, 0.0008999999845400453, 0.9154999852180481, 5.188600063323975, -0.007499999832361937, -0.3278999924659729, 3.7853000164031982, -0.006399999838322401, -2.362600088119507, 1.2893999814987183, -0.0020000000949949026, -2.154099941253662, 1.73989999294281, -0.8996999859809875, 3.084199905395508, 1.8244999647140503, 0.8712000250816345, 3.1120998859405518, 0.3889999985694885, 0.0658000037074089, 2.4820001125335693, 4.316400051116943, 0.9534000158309937, 2.7880001068115234, 4.122700214385986, -0.802299976348877, 2.9475998878479004, 5.458199977874756, -0.14139999449253082, 2.0000998973846436 ]

[ 1, 2, 1, 1, 10, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 11, 1, 6, 12, 1, 6, 7, 1, 7, 13, 1, 8, 16, 1, 8, 14, 1, 8, 15, 1, 9, 19, 1, 9, 17, 1, 9, 18, 1 ]

-157.27656

null

NIST

kJ/mol

null

-166.088064

kJ/mol

MOPAC_307/PM7_reference

2,3-Dimethyl pyrazine

307

0

1

Cc1nccnc1C

3.1.0

Cc1nccnc1C

2024.03.5

CC1=C(C)N=CC=N1

20240905

[ "PM7" ]

2,3-Dimethyl pyrazine H=30.11 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 7, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.343400001525879, 0, 0, 2.0631000995635986, 0, 1.2094000577926636, 1.4227999448776245, 0.00009999999747378752, 2.3901000022888184, 0.07429999858140945, 0.0003000000142492354, 2.4012999534606934, -0.652899980545044, 0.00019999999494757503, 1.1797000169754028, -2.1403000354766846, 0.00009999999747378752, 1.0951999425888062, -0.5611000061035156, 0.0019000000320374966, 3.7486000061035156, 1.8329999446868896, 0.00009999999747378752, -0.9778000116348267, 3.1563000679016113, -0.00019999999494757503, 1.2444000244140625, -2.5046000480651855, 0.9020000100135803, 0.5738999843597412, -2.501300096511841, -0.8597000241279602, 0.5044000148773193, -2.6328999996185303, -0.04170000180602074, 2.0741000175476074, -0.25380000472068787, -0.8845000267028809, 4.329999923706055, -0.23729999363422394, 0.8791000247001648, 4.335400104522705, -1.657099962234497, 0.014000000432133675, 3.713900089263916 ]

[ 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 5, 6, 2, 5, 8, 1, 6, 7, 1, 7, 12, 1, 7, 11, 1, 7, 13, 1, 8, 16, 1, 8, 14, 1, 8, 15, 1 ]

125.98024

null

NIST

kJ/mol

null

108.24008

kJ/mol

MOPAC_308/PM7_reference

2,3-Dimethyl quinoxaline

308

0

1

Cc1nc2ccccc2nc1C

3.1.0

Cc1nc2ccccc2nc1C

2024.03.5

CC1=NC2=C(C=CC=C2)N=C1C

20240905

[ "PM7" ]

2,3-Dimethyl quinoxaline H=41.32 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3717999458312988, 0, 0, 2.1013998985290527, 0, 1.2166999578475952, 1.4565999507904053, 0.00009999999747378752, 2.427299976348877, 0.03590000048279762, 0.0005000000237487257, 2.457900047302246, -0.6952999830245972, 0.0005000000237487257, 1.2390999794006348, -2.072000026702881, 0.0017000000225380063, 1.2548999786376953, -2.6942999362945557, 0.00279999990016222, 2.418100118637085, -1.9452999830245972, 0.002400000113993883, 3.668100118637085, -0.6255000233650208, 0.0010999999940395355, 3.6649999618530273, -4.184299945831299, 0.004699999932199717, 2.4030001163482666, -2.6222000122070312, 0.0031999999191612005, 4.9959001541137695, -0.582099974155426, -0.00039999998989515007, -0.9223999977111816, 1.923799991607666, -0.00039999998989515007, -0.9397000074386597, 3.190500020980835, -0.00019999999494757503, 1.1719000339508057, 1.9967000484466553, -0.00009999999747378752, 3.3749001026153564, -4.594299793243408, -0.8820000290870667, 2.908400058746338, -4.57919979095459, -0.0034000000450760126, 1.3705999851226807, -4.59119987487793, 0.9017000198364258, 2.892699956893921, -2.336899995803833, -0.8877999782562256, 5.582200050354004, -3.71560001373291, 0.022700000554323196, 4.929500102996826, -2.3071000576019287, 0.8744000196456909, 5.59660005569458 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 12, 1, 11, 18, 1, 11, 19, 1, 11, 17, 1, 12, 21, 1, 12, 20, 1, 12, 22, 1 ]

172.88288

null

NIST

kJ/mol

null

183.861696

kJ/mol

MOPAC_309/PM7_reference

2,3-Dimethyl-1-butene

309

0

1

CC(=C)C(C)C

3.1.0

C=C(C)C(C)C

2024.03.5

CC(C)C(=C)C

20240905

[ "PM7" ]

2,3-Dimethyl-1-butene H=-15.74 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.534500002861023, 0, 0, 2.072999954223633, 0, 1.4101999998092651, 1.6996999979019165, 0.8899000287055969, 2.3326001167297363, 2.0769999027252197, 1.2200000286102295, -0.757099986076355, 3.071500062942505, -1.0714000463485718, 1.707200050354004, -0.3944999873638153, -0.8163999915122986, 0.6152999997138977, -0.4032999873161316, 0.9355999827384949, 0.4032000005245209, -0.39559999108314514, -0.12020000070333481, -1.013700008392334, 1.876099944114685, -0.9241999983787537, -0.5327000021934509, 0.9847000241279602, 1.673799991607666, 2.149600028991699, 2.0803000926971436, 0.9045000076293945, 3.339099884033203, 1.763800024986267, 2.1566998958587646, -0.28189998865127563, 3.172300100326538, 1.2160999774932861, -0.7800999879837036, 1.719099998474121, 1.2359000444412231, -1.791599988937378, 3.8917999267578125, -1.0699000358581543, 0.9758999943733215, 2.602799892425537, -2.065700054168701, 1.674399971961975, 3.5244998931884766, -0.9613999724388123, 2.7016000747680664 ]

[ 1, 9, 1, 1, 2, 1, 1, 8, 1, 1, 7, 1, 2, 5, 1, 2, 10, 1, 2, 3, 1, 3, 6, 1, 3, 4, 2, 4, 11, 1, 4, 12, 1, 5, 15, 1, 5, 14, 1, 5, 13, 1, 6, 16, 1, 6, 17, 1, 6, 18, 1 ]

-65.85616

null

NIST

kJ/mol

null

-61.826968

kJ/mol

MOPAC_310/PM7_reference

2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane

310

0

1

CC(C(c1ccc(cc1)C(C)(C)C)(C)C)(c1ccc(cc1)C(C)(C)C)C

3.1.0

CC(C)(C)c1ccc(C(C)(C)C(C)(C)c2ccc(C(C)(C)C)cc2)cc1

2024.03.5

CC(C)(C)C1=CC=C(C=C1)C(C)(C)C(C)(C)C2=CC=C(C=C2)C(C)(C)C

20240905

[ "PM7" ]

2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane H=-33.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.391700029373169, 0, 0, -0.7215999960899353, 0, -1.1964999437332153, 2.1092000007629395, 0.0066999997943639755, -1.1979999542236328, 1.3904999494552612, -0.00009999999747378752, -2.395400047302246, 3.6242001056671143, -0.03500000014901161, -1.2002999782562256, -0.0012000000569969416, -0.0005000000237487257, -2.3940000534057617, -2.2388999462127686, -0.02019999921321869, -1.1955000162124634, 4.204999923706055, 0.6780999898910522, -2.4354000091552734, 4.21019983291626, 0.6488000154495239, 0.04859999939799309, 4.043600082397461, -1.5168999433517456, -1.218000054359436, -2.7822999954223633, 0.7383000254631042, -2.4235999584198, -2.7346999645233154, -1.5182000398635864, -1.1943999528884888, -2.7802000045776367, 0.7383999824523926, 0.033399999141693115, -2.186300039291382, -2.277899980545044, 0.030799999833106995, -4.251999855041504, -1.5394999980926514, -1.1871000528335571, -2.1988000869750977, -2.275899887084961, -2.4263999462127686, -4.966899871826172, -1.5398999452590942, 0.01360000018030405, -4.978899955749512, -1.5335999727249146, -2.3805999755859375, -6.35860013961792, -1.5367000102996826, 0.0210999995470047, -7.082699775695801, -1.5398000478744507, -1.1727999448776245, -6.370500087738037, -1.5299999713897705, -2.374000072479248, -8.597700119018555, -1.496899962425232, -1.1668000221252441, -9.016400337219238, -0.014800000004470348, -1.1787999868392944, -9.185400009155273, -2.2067999839782715, -2.400399923324585, -9.17770004272461, -2.183199882507324, 0.08349999785423279, -0.5210000276565552, -0.00559999980032444, 0.9560999870300293, 1.9154000282287598, -0.010300000198185444, 0.9538999795913696, 1.9139000177383423, -0.008899999782443047, -3.3494999408721924, -0.5235000252723694, -0.004800000227987766, -3.349400043487549, 3.8125998973846436, 1.6973999738693237, -2.520400047302246, 5.296299934387207, 0.7462999820709229, -2.375200033187866, 3.9697000980377197, 0.14720000326633453, -3.363100051879883, 3.97760009765625, 0.09709999710321426, 0.9648000001907349, 5.301499843597412, 0.7167999744415283, -0.013899999670684338, 3.819999933242798, 1.666700005531311, 0.1581999957561493, 3.6542000770568848, -2.0285000801086426, -2.10479998588562, 5.132500171661377, -1.6210999488830566, -1.2223999500274658, 3.6594998836517334, -2.047600030899048, -0.3400999903678894, -2.3489999771118164, 1.743399977684021, -2.47979998588562, -2.5638999938964844, 0.22869999706745148, -3.365799903869629, -3.8719000816345215, 0.8526999950408936, -2.3661000728607178, -2.5624001026153564, 0.22759999334812164, 0.9750999808311462, -2.345099925994873, 1.7425999641418457, 0.09019999951124191, -3.8696999549865723, 0.8547000288963318, -0.02329999953508377, -2.398200035095215, -1.7676000595092773, 0.9740999937057495, -2.6212000846862793, -3.2820000648498535, 0.08940000087022781, -1.0972000360488892, -2.394700050354004, -0.032499998807907104, -2.6328001022338867, -3.280600070953369, -2.4809000492095947, -2.4223999977111816, -1.7653000354766846, -3.36680006980896, -1.1088999509811401, -2.3907999992370605, -2.3754000663757324, -4.440299987792969, -1.538599967956543, 0.9666000008583069, -4.46150016784668, -1.5276999473571777, -3.33870005607605, -6.8769001960754395, -1.5277999639511108, 0.9778000116348267, -6.899099826812744, -1.5152000188827515, -3.325200080871582, -10.105299949645996, 0.08990000188350677, -1.1771999597549438, -8.627599716186523, 0.5135999917984009, -0.30160000920295715, -8.631500244140625, 0.49869999289512634, -2.066499948501587, -8.953100204467773, -1.6750999689102173, -3.3285000324249268, -8.795700073242188, -3.226900100708008, -2.488800048828125, -10.276599884033203, -2.272700071334839, -2.335599899291992, -10.269399642944336, -2.248199939727783, 0.027400000020861626, -8.789400100708008, -3.202399969100952, 0.1875, -8.937999725341797, -1.6349999904632568, 1 ]

[ 1, 3, 2, 1, 2, 1, 1, 27, 1, 2, 4, 2, 2, 28, 1, 3, 7, 1, 3, 8, 1, 4, 5, 1, 4, 6, 1, 5, 29, 1, 5, 7, 2, 6, 9, 1, 6, 11, 1, 6, 10, 1, 7, 30, 1, 8, 12, 1, 8, 13, 1, 8, 14, 1, 9, 33, 1, 9, 31, 1, 9, 32, 1, 10, 35, 1, 10, 36, 1, 10, 34, 1, 11, 37, 1, 11, 38, 1, 11, 39, 1, 12, 41, 1, 12, 40, 1, 12, 42, 1, 13, 17, 1, 13, 16, 1, 13, 15, 1, 14, 45, 1, 14, 44, 1, 14, 43, 1, 15, 48, 1, 15, 47, 1, 15, 46, 1, 16, 19, 2, 16, 18, 1, 17, 50, 1, 17, 49, 1, 17, 51, 1, 18, 20, 2, 18, 52, 1, 19, 53, 1, 19, 22, 1, 20, 21, 1, 20, 54, 1, 21, 22, 2, 21, 23, 1, 22, 55, 1, 23, 25, 1, 23, 24, 1, 23, 26, 1, 24, 58, 1, 24, 56, 1, 24, 57, 1, 25, 59, 1, 25, 60, 1, 25, 61, 1, 26, 62, 1, 26, 63, 1, 26, 64, 1 ]

-139.3272

null

NIST

kJ/mol

null

-127.155944

kJ/mol

MOPAC_311/PM7_reference

2,3-Dimethyl-2,3-butanediol

311

0

1

CC(C(O)(C)C)(O)C

3.1.0

CC(C)(O)C(C)(C)O

2024.03.5

CC(C)(C(C)(C)O)O

20240905

[ "PM7" ]

2,3-Dimethyl-2,3-butanediol H=-129.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5291999578475952, 0, 0, 2.116499900817871, 0, 1.451300024986267, 3.6456000804901123, 0.0006000000284984708, 1.4493999481201172, 1.569700002670288, -1.156999945640564, 2.288300037384033, 2.077199935913086, 1.1549999713897705, -0.8391000032424927, 2, -1.2319999933242798, -0.5288000106811523, 1.6449999809265137, 1.2304999828338623, 1.982699990272522, -0.38040000200271606, 0.7968000173568726, 0.6553000211715698, -0.3952000141143799, -0.9524000287055969, 0.3716999888420105, -0.41269999742507935, 0.1639000028371811, -0.9986000061035156, 4.025199890136719, -0.7932999730110168, 0.7900000214576721, 4.04010009765625, 0.954800009727478, 1.0815000534057617, 4.059999942779541, -0.16779999434947968, 2.446700096130371, 0.505299985408783, -1.0170999765396118, 2.5088000297546387, 1.6775000095367432, -2.1054000854492188, 1.7426999807357788, 2.0941998958587646, -1.2598999738693237, 3.2418999671936035, 1.9817999601364136, 2.1029000282287598, -0.29019999504089355, 3.1393001079559326, 1.0084999799728394, -1.0669000148773193, 1.5461000204086304, 1.2640999555587769, -1.7879999876022339, 1.6972999572753906, -1.354699969291687, -1.4455000162124634, 1.948699951171875, 1.3522000312805176, 2.899199962615967 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 5, 1, 4, 12, 1, 4, 13, 1, 4, 14, 1, 5, 16, 1, 5, 15, 1, 5, 17, 1, 6, 20, 1, 6, 19, 1, 6, 18, 1, 7, 21, 1, 8, 22, 1 ]

-540.5728

null

NIST

kJ/mol

null

-537.033136

kJ/mol

MOPAC_312/PM7_reference

2,3-Dimethyl-2-butanethiol

312

0

1

CC(C(S)(C)C)C

3.1.0

CC(C)C(C)(C)S

2024.03.5

CC(C)C(C)(C)S

20240905

[ "PM7" ]

2,3-Dimethyl-2-butanethiol H=-35.34 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "S", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.019999999552965164, 0.019500000402331352, 0.01269999984651804, 1.5009000301361084, 0.0989999994635582, -0.03909999877214432, -0.7200999855995178, 1.7644000053405762, 0.041600000113248825, -0.5471000075340271, -0.6662999987602234, -1.2475999593734741, -0.5439000129699707, -0.6863999962806702, 1.2877000570297241, -0.13050000369548798, -2.1677000522613525, 1.3167999982833862, -0.05350000038743019, -0.02590000070631504, 2.58270001411438, 1.9204000234603882, 0.6632999777793884, 0.8047999739646912, 1.944100022315979, -0.9054999947547913, 0.0006000000284984708, 1.868299961090088, 0.5681999921798706, -0.9591000080108643, -0.31130000948905945, 2.183000087738037, -1.1618000268936157, -1.6411999464035034, -0.7551000118255615, -1.2467000484466553, -0.14630000293254852, -1.6852999925613403, -1.3395999670028687, -0.26080000400543213, -0.14149999618530273, -2.166300058364868, -1.6644999980926514, -0.6498000025749207, 1.2747999429702759, -0.5188999772071838, -2.7207000255584717, 0.45660001039505005, 0.9578999876976013, -2.283799886703491, 1.3286000490188599, -0.5192000269889832, -2.6596999168395996, 2.2163000106811523, 1.0392999649047852, -0.03269999846816063, 2.6554999351501465, -0.38179999589920044, 1.0157999992370605, 2.676500082015991, -0.44190001487731934, -0.557200014591217, 3.459399938583374 ]

[ 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 5, 1, 2, 10, 1, 2, 9, 1, 2, 8, 1, 3, 11, 1, 4, 14, 1, 4, 13, 1, 4, 12, 1, 5, 15, 1, 5, 6, 1, 5, 7, 1, 6, 16, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 20, 1, 7, 21, 1 ]

-147.86256

null

NIST

kJ/mol

null

-139.109632

kJ/mol

MOPAC_313/PM7_reference

2,3-Dimethyl-2-butene

313

0

1

CC(=C(C)C)C

3.1.0

CC(C)=C(C)C

2024.03.5

CC(=C(C)C)C

20240905

[ "PM7" ]

2,3-Dimethyl-2-butene H=-16.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4967000484466553, 0, 0, 2.2464001178741455, 0, 1.1136000156402588, 3.7430999279022217, 0.0010999999940395355, 1.111199975013733, 2.06030011177063, 0.0013000000035390258, -1.3866000175476074, 1.682800054550171, -0.00039999998989515007, 2.4999001026153564, -0.3926999866962433, 0.8902000188827515, -0.5112000107765198, -0.39309999346733093, -0.8823000192642212, -0.524399995803833, -0.4381999969482422, -0.00839999970048666, 1.0056999921798706, 4.136000156402588, 0.8914999961853027, 1.6217999458312988, 4.137899875640869, -0.8812000155448914, 1.6341999769210815, 4.178999900817871, -0.006599999964237213, 0.10450000315904617, 1.7300000190734863, -0.8849999904632568, -1.9464000463485718, 1.7279000282287598, 0.8876000046730042, -1.945199966430664, 3.157099962234497, 0.0035000001080334187, -1.4133000373840332, 2.0132999420166016, -0.887499988079071, 3.058300018310547, 2.015000104904175, 0.8853999972343445, 3.059299945831299, 0.5860000252723694, 0.001500000013038516, 2.526599884033203 ]

[ 1, 8, 1, 1, 7, 1, 1, 2, 1, 1, 9, 1, 2, 5, 1, 2, 3, 2, 3, 4, 1, 3, 6, 1, 4, 12, 1, 4, 10, 1, 4, 11, 1, 5, 13, 1, 5, 14, 1, 5, 15, 1, 6, 18, 1, 6, 16, 1, 6, 17, 1 ]

-70.2912

null

NIST

kJ/mol

null

-85.600456

kJ/mol

MOPAC_314/PM7_reference

2,3-Dimethylbenzoic acid

314

0

1

OC(=O)c1cccc(c1C)C

3.1.0

Cc1cccc(C(=O)O)c1C

2024.03.5

CC1=CC=CC(=C1C)C(=O)O

20240905

[ "PM7" ]

2,3-Dimethylbenzoic acid H=-82.65 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.13940000534057617, -0.10159999877214432, 0.16089999675750732, 1.5108000040054321, -0.004900000058114529, -0.13279999792575836, 2.107100009918213, 1.2664999961853027, -0.1581999957561493, 1.3309999704360962, 2.402400016784668, 0.08470000326633453, -0.030400000512599945, 2.297100067138672, 0.35740000009536743, -0.6269000172615051, 1.0432000160217285, 0.39969998598098755, -0.5116999745368958, -1.4164999723434448, 0.22599999606609344, -1.812600016593933, -1.313099980354309, 0.6252999901771545, -0.062199998646974564, -2.510499954223633, -0.01119999960064888, 2.2876999378204346, -1.2421000003814697, -0.41110000014305115, 3.5583999156951904, 1.4793000221252441, -0.4361000061035156, 1.7973999977111816, 3.387700080871582, 0.05939999967813492, -0.6226000189781189, 3.1914000511169434, 0.5382000207901001, -1.694700002670288, 0.953499972820282, 0.6191999912261963, -2.2683000564575195, -2.1891000270843506, 0.6789000034332275, 1.8497999906539917, -1.8107000589370728, -1.2518999576568604, 3.3403000831604004, -1.0648000240325928, -0.661899983882904, 2.270900011062622, -1.9321999549865723, 0.4507000148296356, 4.120299816131592, 0.5475999712944031, -0.5881999731063843, 4.049499988555908, 2.0069000720977783, 0.3953999876976013, 3.7037999629974365, 2.0873000621795654, -1.3416999578475952 ]

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 12, 1, 4, 5, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 10, 16, 1, 10, 17, 1, 10, 18, 1, 11, 21, 1, 11, 19, 1, 11, 20, 1 ]

-345.8076

null

NIST

kJ/mol

null

-348.44352

kJ/mol

MOPAC_315/PM7_reference

2,3-Dithiabutane

315

0

1

CSSC

3.1.0

CSSC

2024.03.5

CSSC

20240905

[ "PM7" ]

2,3-Dithiabutane D=1.98 H=-5.6 HR=C&P1970 DR=MCC1974 I=8.71 IR=RDSH1977

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 16, 16, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "S", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.816499948501587, 0, 0, 2.490000009536743, 0, 1.8702000379562378, 2.5829999446868896, -1.704800009727478, 2.4904000759124756, 3.0092999935150146, -1.6663000583648682, 3.502000093460083, 3.2323999404907227, -2.338099956512451, 1.876099944114685, 1.6002999544143677, -2.181299924850464, 2.5580999851226807, -0.41769999265670776, 0.864799976348877, 0.5270000100135803, -0.33149999380111694, 0.050700001418590546, -1.0458999872207642, -0.41999998688697815, -0.9088000059127808, 0.4415000081062317 ]

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 8, 1, 2, 3, 1, 3, 4, 1, 4, 6, 1, 4, 7, 1, 4, 5, 1 ]

-23.4304

null

C&P1970

kJ/mol

8.71

null

RDSH1977

eV

null

1.98

MCC1974

D

-27.580928

kJ/mol

MOPAC_316/PM7_reference

2,3-Naphthalenediol

316

0

1

Oc1cc2ccccc2cc1O

3.1.0

Oc1cc2ccccc2cc1O

2024.03.5

C1=CC2=C(C=C1)C=C(C(=C2)O)O

20240905

[ "PM7" ]

2,3-Naphthalenediol H=-46.08 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3738000392913818, 0, 0, 2.0864999294281006, 0, 1.2213000059127808, 1.4115999937057495, -0.00009999999747378752, 2.4179000854492188, -0.006800000090152025, -0.0003000000142492354, 2.4428000450134277, -0.7188000082969666, -0.00019999999494757503, 1.2228000164031982, -2.1445000171661377, -0.00039999998989515007, 1.2360999584197998, -2.8136000633239746, -0.0007999999797903001, 2.430299997329712, -2.089099884033203, -0.0008999999845400453, 3.6714999675750732, -0.7202000021934509, -0.000699999975040555, 3.6772000789642334, -4.163700103759766, -0.0010000000474974513, 2.5462000370025635, -2.8547000885009766, -0.00139999995008111, 4.789599895477295, -0.5552999973297119, 0, -0.9358999729156494, 1.9294999837875366, 0, -0.9352999925613403, 3.174299955368042, 0.00009999999747378752, 1.197100043296814, 1.9535000324249268, -0.00009999999747378752, 3.3615000247955322, -2.676500082015991, -0.00019999999494757503, 0.2896000146865845, -0.1582999974489212, -0.0008999999845400453, 4.606299877166748, -4.601500034332275, -0.0010000000474974513, 1.6561000347137451, -2.2957000732421875, -0.001500000013038516, 5.60890007019043 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 17, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 12, 1, 10, 18, 1, 11, 19, 1, 12, 20, 1 ]

-192.79872

null

NIST

kJ/mol

null

-185.51856

kJ/mol

MOPAC_317/PM7_reference

2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane

317

0

1

CC(CC(C(c1ccc(cc1)C(C)(C)C)(CC(C)C)C)(c1ccc(cc1)C(C)(C)C)C)C

3.1.0

CC(C)CC(C)(c1ccc(C(C)(C)C)cc1)C(C)(CC(C)C)c1ccc(C(C)(C)C)cc1

2024.03.5

CC(C)CC(C)(C1=CC=C(C=C1)C(C)(C)C)C(C)(CC(C)C)C2=CC=C(C=C2)C(C)(C)C

20240905

[ "PM7" ]

2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane H=-60.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5374000072479248, 0, 0, 2.0613999366760254, 0, 1.4523999691009521, 3.349100112915039, 0.8222000002861023, 1.757699966430664, 3.0322000980377197, 2.3596999645233154, 1.9977999925613403, 4.346499919891357, 3.142699956893921, 2.270699977874756, 4.136300086975098, 4.664299964904785, 2.4342000484466553, 5.141900062561035, 5.439300060272217, 1.5705000162124634, 2.029400110244751, -1.232800006866455, -0.7716000080108643, 4.338799953460693, 0.6176000237464905, 0.5995000004768372, 2.156399965286255, 2.522900104522705, 3.2562999725341797, 4.294600009918213, 5.079800128936768, 3.9028000831604004, 3.970400094985962, 0.2703999876976013, 3.0388998985290527, 5.354100227355957, 0.2800999879837036, 3.233799934387207, 5.921299934387207, -0.20430000126361847, 4.40939998626709, 5.123499870300293, -0.7239000201225281, 5.429900169372559, 3.7397000789642334, -0.7294999957084656, 5.242400169372559, 3.174299955368042, -0.24420000612735748, 4.067399978637695, 2.336899995803833, 2.9398000240325928, 0.7828999757766724, 3.0678000450134277, 3.288800001144409, -0.3580999970436096, 2.4370999336242676, 3.786600112915039, -1.4930000305175781, 1.051300048828125, 3.957900047302246, -1.524899959564209, 0.32440000772476196, 3.656399965286255, -0.3723999857902527, 0.9560999870300293, 3.151099920272827, 0.7612000107765198, 0.3610999882221222, 4.5019001960754395, -2.759200096130371, 1.1201000213623047, 4.116700172424316, -4.042600154876709, 0.31610000133514404, 6.035200119018555, -2.629300117492676, -1.072100043296814, 3.953000068664551, -2.8859000205993652, 5.733500003814697, -1.2131999731063843, 6.727799892425537, 4.89709997177124, -2.3477001190185547, 7.347599983215332, 5.7758002281188965, -0.016300000250339508, 7.696100234985352, 7.160399913787842, -1.7508000135421753, 6.515100002288818, -0.3910999894142151, -0.04969999939203262, -1.0214999914169312, -0.3959999978542328, 0.9156000018119812, 0.4528000056743622, -0.4027999937534332, -0.8539999723434448, 0.5519000291824341, 1.884600043296814, 0.9204000234603882, -0.5285999774932861, 2.246999979019165, -1.0528000593185425, 1.747499942779541, 1.2518999576568604, 0.3571000099182129, 2.1177000999450684, 5.0725998878479, 2.9530999660491943, 1.4606000185012817, 4.826200008392334, 2.735599994659424, 3.18179988861084, 3.1070001125335693, 4.936399936676025, 2.0943000316619873, 5.026700019836426, 6.519700050354004, 1.7058000564575195, 4.99370002746582, 5.228000164031982, 0.5058000087738037, 6.174200057983398, 5.183199882507324, 1.827299952507019, 3.1205999851226807, -1.312000036239624, -0.7570000290870667, 1.716599941253662, -1.1895999908447266, -1.8198000192642212, 1.628100037574768, -2.157900094985962, -0.3450999855995178, 5.2530999183654785, 1.2085000276565552, 0.7095999717712402, 3.898699998855591, 0.8952999711036682, -0.3659000098705292, 4.634300231933594, -0.43700000643730164, 0.5325999855995178, 2.720900058746338, 2.276599884033203, 4.164599895477295, 1.2718000411987305, 1.8795000314712524, 3.2390999794006348, 1.8135000467300415, 3.5585999488830566, 3.365000009536743, 4.09689998626709, 6.148200035095215, 4.035099983215332, 5.308499813079834, 4.884300231933594, 4.267000198364258, 3.6005001068115234, 4.53249979019165, 4.5493998527526855, 6.01800012588501, 0.675000011920929, 2.46589994430542, 7.002999782562256, -0.16699999570846558, 4.522500038146973, 3.0826001167297363, -1.111299991607666, 6.021399974822998, 2.0899999141693115, -0.26660001277923584, 3.969099998474121, 4.151199817657471, 3.175600051879883, -0.36739999055862427, 3.04229998588562, 4.045199871063232, -2.3594000339508057, -0.7522000074386597, 3.8124001026153564, -0.34610000252723694, 0.34549999237060547, 2.9156999588012695, 1.6311999559402466, 0.5565999746322632, 4.4045000076293945, -4.936200141906738, 1.287600040435791, 3.0350000858306885, -4.090099811553955, 2.093100070953369, 4.61359977722168, -4.107500076293945, -0.1687999963760376, 6.493500232696533, -3.4960999488830566, 1.3243999481201172, 6.455599784851074, -2.5476999282836914, -0.23749999701976776, 6.341100215911865, -1.7348999977111816, -1.5263999700546265, 4.249899864196777, -3.836899995803833, -1.7257000207901, 4.326499938964844, -2.0915000438690186, -1.0781999826431274, 2.8582000732421875, -2.8422000408172607, 5.402200222015381, -2.781899929046631, 8.217000007629395, 4.731100082397461, -3.1531999111175537, 6.623600006103516, 3.9191999435424805, -1.9958000183105469, 7.690700054168701, 6.2108001708984375, -0.3001999855041504, 8.658900260925293, 4.770699977874756, 0.37619999051094055, 7.8850998878479, 6.375100135803223, 0.8037999868392944, 7.285900115966797, 7.1803998947143555, -2.5114998817443848, 5.726900100708008, 7.549699783325195, -2.2109999656677246, 7.429599761962891, 7.859799861907959, -0.9563000202178955, 6.236299991607666 ]

[ 1, 33, 1, 1, 2, 1, 1, 34, 1, 1, 35, 1, 2, 9, 1, 2, 36, 1, 2, 3, 1, 3, 37, 1, 3, 4, 1, 3, 38, 1, 4, 10, 1, 4, 5, 1, 4, 13, 1, 5, 19, 1, 5, 6, 1, 5, 11, 1, 6, 39, 1, 6, 7, 1, 6, 40, 1, 7, 8, 1, 7, 41, 1, 7, 12, 1, 8, 43, 1, 8, 42, 1, 8, 44, 1, 9, 46, 1, 9, 45, 1, 9, 47, 1, 10, 49, 1, 10, 50, 1, 10, 48, 1, 11, 52, 1, 11, 53, 1, 11, 51, 1, 12, 54, 1, 12, 55, 1, 12, 56, 1, 13, 14, 2, 13, 18, 1, 14, 57, 1, 14, 15, 1, 15, 58, 1, 15, 16, 2, 16, 17, 1, 16, 29, 1, 17, 18, 2, 17, 59, 1, 18, 60, 1, 19, 20, 2, 19, 24, 1, 20, 21, 1, 20, 61, 1, 21, 62, 1, 21, 22, 2, 22, 25, 1, 22, 23, 1, 23, 63, 1, 23, 24, 2, 24, 64, 1, 25, 26, 1, 25, 28, 1, 25, 27, 1, 26, 65, 1, 26, 67, 1, 26, 66, 1, 27, 68, 1, 27, 69, 1, 27, 70, 1, 28, 71, 1, 28, 73, 1, 28, 72, 1, 29, 32, 1, 29, 30, 1, 29, 31, 1, 30, 75, 1, 30, 76, 1, 30, 74, 1, 31, 79, 1, 31, 78, 1, 31, 77, 1, 32, 80, 1, 32, 82, 1, 32, 81, 1 ]

-253.5504

null

NIST

kJ/mol

null

-247.893632

kJ/mol

MOPAC_318/PM7_reference

2,4,5-Trimethyl-acetophenone

318

0

1

Cc1cc(C(=O)C)c(cc1C)C

3.1.0

CC(=O)c1cc(C)c(C)cc1C

2024.03.5

CC1=CC(=C(C=C1C)C(=O)C)C

20240905

[ "PM7" ]

2,4,5-Trimethyl-acetophenone H=-45.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.15770000219345093, -0.07129999995231628, -0.027300000190734863, 1.534500002861023, 0.05860000103712082, -0.22110000252723694, 2.1120998859405518, 1.32669997215271, -0.13590000569820404, 1.3305000066757202, 2.4528000354766846, 0.12210000306367874, -0.05550000071525574, 2.3159000873565674, 0.29440000653266907, -0.6317999958992004, 1.048200011253357, 0.22220000624656677, -0.48510000109672546, -1.409600019454956, -0.09619999676942825, -0.8335000276565552, -2.030900001525879, 1.2252999544143677, -0.7093999981880188, -1.9630999565124512, -1.142300009727478, 2.374799966812134, -1.1361000537872314, -0.5152999758720398, -0.9187999963760376, 3.5039000511169434, 0.5529999732971191, 1.9803999662399292, 3.7932000160217285, 0.2011999934911728, 3.18530011177063, 1.437000036239624, -0.2784999907016754, -1.7072999477386475, 0.9333999752998352, 0.3529999852180481, 0.03959999978542328, -2.0710999965667725, 1.8898999691009521, -1.212399959564209, -3.0552000999450684, 1.101699948310852, -1.6083999872207642, -1.4491000175476074, 1.742799997329712, 3.421099901199341, -0.8802000284194946, -0.7265999913215637, 2.3770999908447266, -1.8460999727249146, 0.32409998774528503, 1.993499994277954, -1.6792999505996704, -1.3976999521255493, -0.6791999936103821, 3.968600034713745, 1.520900011062622, -0.7850000262260437, 4.27370023727417, -0.22210000455379486, -1.9882999658584595, 3.2546000480651855, 0.5720999836921692, 1.6826000213623047, 4.426400184631348, -0.6488000154495239, 1.6984000205993652, 4.326700210571289, 1.1205999851226807, 3.0769999027252197, 3.7342000007629395, 0.18880000710487366 ]

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 12, 1, 4, 5, 1, 5, 6, 2, 5, 11, 1, 6, 14, 1, 7, 9, 2, 7, 8, 1, 8, 16, 1, 8, 17, 1, 8, 15, 1, 10, 20, 1, 10, 18, 1, 10, 19, 1, 11, 22, 1, 11, 23, 1, 11, 21, 1, 12, 24, 1, 12, 26, 1, 12, 25, 1 ]

-189.1168

null

NIST

kJ/mol

null

-200.551672

kJ/mol

MOPAC_319/PM7_reference

2,4,5-Trimethylbenzoic acid

319

0

1

Cc1cc(C(=O)O)c(cc1C)C

3.1.0

Cc1cc(C)c(C(=O)O)cc1C

2024.03.5

CC1=CC(=C(C=C1C)C(=O)O)C

20240905

[ "PM7" ]

2,4,5-Trimethylbenzoic acid H=-92.30 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.019200000911951065, 0.008700000122189522, -0.0649000033736229, 1.3798999786376953, 0.01889999955892563, -0.03180000185966492, 2.083199977874756, 1.2180999517440796, 0.00430000014603138, 1.3725999593734741, 2.430999994277954, 0.002899999963119626, -0.020400000736117363, 2.418600082397461, -0.025299999862909317, -0.7322999835014343, 1.2157000303268433, -0.05739999935030937, -0.7328000068664551, -1.2692999839782715, -0.10890000313520432, 0.12759999930858612, -2.327399969100952, -0.1680999994277954, -1.9205000400543213, -1.482699990272522, -0.10040000081062317, 3.5731000900268555, 1.2001999616622925, 0.04439999908208847, -2.218400001525879, 1.2396999597549438, -0.08290000259876251, 2.0989999771118164, 3.7323999404907227, 0.027400000020861626, 1.9246000051498413, -0.9301999807357788, -0.0348999984562397, -0.5662999749183655, 3.3601999282836914, -0.02280000038444996, -0.33730000257492065, -3.198899984359741, -0.19990000128746033, 4.005799770355225, 1.7177000045776367, -0.8245000243186951, 3.982800006866455, 0.18029999732971191, 0.04470000043511391, 3.956700086593628, 1.6979000568389893, 0.947700023651123, -2.6389999389648438, 2.2518999576568604, -0.05849999934434891, -2.6459999084472656, 0.6825000047683716, 0.769599974155426, -2.6145999431610107, 0.7376000285148621, -0.9836000204086304, 1.4242000579833984, 4.598299980163574, 0.05739999935030937, 2.733099937438965, 3.849299907684326, -0.8652999997138977, 2.7588000297546387, 3.8078999519348145, 0.904699981212616 ]

[ 1, 7, 1, 1, 6, 2, 1, 2, 1, 2, 13, 1, 2, 3, 2, 3, 4, 1, 3, 10, 1, 4, 5, 2, 4, 12, 1, 5, 6, 1, 5, 14, 1, 6, 11, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 16, 1, 10, 17, 1, 10, 18, 1, 11, 21, 1, 11, 19, 1, 11, 20, 1, 12, 23, 1, 12, 22, 1, 12, 24, 1 ]

-386.1832

null

NIST

kJ/mol

null

-397.0616

kJ/mol

MOPAC_320/PM7_reference

2,4,6-Tribromoaniline

320

0

1

Brc1cc(Br)c(c(c1)Br)N

3.1.0

Nc1c(Br)cc(Br)cc1Br

2024.03.5

C1=C(C=C(C(=C1Br)N)Br)Br

20240905

[ "PM7" ]

2,4,6-Tribromoaniline H=38.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 6, 6, 7, 35, 35, 35, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "Br", "Br", "Br", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4144999980926514, 0, 0, 2.1512999534606934, 0, 1.1725000143051147, 1.475100040435791, 0.00039999998989515007, 2.3880999088287354, 0.08529999852180481, 0.0007999999797903001, 2.4486000537872314, -0.6334999799728394, 0.00019999999494757503, 1.2651000022888184, -0.7192000150680542, -0.0005000000237487257, -1.163699984550476, 2.3496999740600586, 0, -1.6433000564575195, -2.521699905395508, 0.0005000000237487257, 1.3654999732971191, 2.4684998989105225, 0.0006000000284984708, 3.996799945831299, 3.2464001178741455, -0.00019999999494757503, 1.143399953842163, -0.4311999976634979, 0.0010999999940395355, 3.4147000312805176, -1.7170000076293945, -0.0003000000142492354, -1.1682000160217285, -0.27709999680519104, -0.0005000000237487257, -2.0580999851226807 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 12, 1, 6, 9, 1, 7, 14, 1, 7, 13, 1 ]

158.992

null

NIST

kJ/mol

null

138.791648

kJ/mol

MOPAC_321/PM7_reference

2,4,6-Trimethoxy-s-triazine

321

0

1

CO[C]1=[N]=[C](=[N]=[C](=[N]=1)OC)OC

3.1.0

null

2024.03.5

COC=1=[N]=C(=[N]=C(=[N]1)OC)OC

20240905

[ "PM7" ]

2,4,6-Trimethoxy-s-triazine H=-70.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 7, 6, 7, 6, 7, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "N", "C", "N", "C", "N", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3628000020980835, 0, 0, 1.9318000078201294, 0, 1.2395999431610107, 1.2503000497817993, -0.0005000000237487257, 2.419800043106079, -0.10760000348091125, -0.0010000000474974513, 2.2929999828338623, -0.7888000011444092, -0.00019999999494757503, 1.1125999689102173, -0.6848999857902527, 0.0005000000237487257, -1.1470999717712402, 0.10899999737739563, 0.004100000020116568, -2.345400094985962, 3.2678000926971436, 0.0003000000142492354, 1.2201999425888062, 3.908099889755249, 0.0013000000035390258, 2.507200002670288, -0.7590000033378601, -0.0026000000070780516, 3.4595000743865967, -2.193700075149536, -0.002400000113993883, 3.369999885559082, 0.7305999994277954, 0.9053000211715698, -2.395900011062622, 0.7372999787330627, -0.8924000263214111, -2.397700071334839, -0.6699000000953674, 0.002300000051036477, -3.1177000999450684, 3.637200117111206, -0.8950999975204468, 3.0766000747680664, 3.6428000926971436, 0.9025999903678894, 3.0713999271392822, 4.966599941253662, -0.0031999999191612005, 2.2191998958587646, -2.55049991607666, -0.8982999920845032, 2.849299907684326, -2.549999952316284, 0.8992999792098999, 2.8592000007629395, -2.4739999771118164, -0.008500000461935997, 4.430500030517578 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 2, 2, 3, 2, 3, 9, 1, 3, 4, 2, 4, 5, 2, 5, 6, 2, 5, 11, 1, 7, 8, 1, 8, 15, 1, 8, 14, 1, 8, 13, 1, 9, 10, 1, 10, 18, 1, 10, 17, 1, 10, 16, 1, 11, 12, 1, 12, 19, 1, 12, 20, 1, 12, 21, 1 ]

-293.2984

null

NIST

kJ/mol

null

-306.574232

kJ/mol

MOPAC_322/PM7_reference

2,4,6-Trimethyl phenol

322

0

1

Cc1cc(C)c(c(c1)C)O

3.1.0

Cc1cc(C)c(O)c(C)c1

2024.03.5

CC1=CC(=C(C(=C1)C)O)C

20240905

[ "PM7" ]

2,4,6-Trimethyl phenol H=-42.29 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.388800024986267, 0, 0, 2.101099967956543, 0, 1.2059999704360962, 1.4177000522613525, 0.00009999999747378752, 2.418600082397461, 0.019700000062584877, 0.0005000000237487257, 2.4518001079559326, -0.6676999926567078, 0.00019999999494757503, 1.2376999855041504, -2.027600049972534, 0.0012000000569969416, 1.1440000534057617, 3.592600107192993, 0.0005000000237487257, 1.1741000413894653, -0.7922000288963318, -0.000699999975040555, -1.2582999467849731, -0.6850000023841858, 0.0019000000320374966, 3.76419997215271, 3.978800058364868, 0.8899000287055969, 0.6547999978065491, 1.929900050163269, -0.0006000000284984708, -0.9438999891281128, 3.9797000885009766, -0.8819000124931335, 0.6438000202178955, 1.972000002861023, 0.0003000000142492354, 3.3548998832702637, -2.4546000957489014, 0.00039999998989515007, 2.036400079727173, 4.038599967956543, -0.005400000140070915, 2.177000045776367, -1.4452999830245972, 0.8855999708175659, -1.3121000528335571, -1.4594000577926636, -0.8770999908447266, -1.3028000593185425, -0.1670999974012375, -0.010300000198185444, -2.158799886703491, -0.42170000076293945, 0.8942000269889832, 4.353899955749512, -0.40560001134872437, -0.8784000277519226, 4.364799976348877, -1.7798000574111938, -0.010300000198185444, 3.677299976348877 ]

[ 1, 9, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 8, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 15, 1, 8, 13, 1, 8, 11, 1, 8, 16, 1, 9, 19, 1, 9, 17, 1, 9, 18, 1, 10, 22, 1, 10, 20, 1, 10, 21, 1 ]

-176.94136

null

NIST

kJ/mol

null

-202.656224

kJ/mol

MOPAC_323/PM7_reference

2,4,6-Trimethyl-acetophenone

323

0

1

Cc1cc(C)c(c(c1)C)C(=O)C

3.1.0

CC(=O)c1c(C)cc(C)cc1C

2024.03.5

CC1=CC(=C(C(=C1)C)C(=O)C)C

20240905

[ "PM7" ]

2,4,6-Trimethyl-acetophenone H=-49.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.002099999925121665, 0.007000000216066837, 0.0044999998062849045, 1.3782999515533447, 0.07119999825954437, -0.20229999721050262, 2.0322000980377197, 1.3005000352859497, -0.10729999840259552, 1.3097000122070312, 2.458400011062622, 0.18150000274181366, -0.07249999791383743, 2.3903000354766846, 0.3714999854564667, -0.7340999841690063, 1.1663000583648682, 0.2784000039100647, -0.6992999911308289, -1.3006000518798828, -0.08410000056028366, -0.8659999966621399, -2.0517001152038574, 1.2075999975204468, -1.1059999465942383, -1.745300054550171, -1.1279000043869019, 2.150099992752075, -1.1628999710083008, -0.5259000062942505, -2.2132999897003174, 1.0989999771118164, 0.4537000060081482, 2.002500057220459, 3.775399923324585, 0.28220000863075256, 3.1061999797821045, 1.3550000190734863, -0.26350000500679016, -0.5906999707221985, -1.455899953842163, 2.0855000019073486, -0.24250000715255737, -2.95770001411438, 1.2065999507904053, -1.9048999547958374, -2.3891000747680664, 1.3324999809265137, 3.206399917602539, -0.9581000208854675, -0.7459999918937683, 2.125699996948242, -1.882200002670288, 0.30489999055862427, 1.732300043106079, -1.670699954032898, -1.4115999937057495, -2.7046000957489014, 0.8058000206947327, -0.49000000953674316, -2.5034000873565674, 0.35830000042915344, 1.2129000425338745, -2.6500000953674316, 2.059999942779541, 0.7572000026702881, 1.6299999952316284, 4.478400230407715, -0.4779999852180481, 1.8366999626159668, 4.240799903869629, 1.2649999856948853, 3.088900089263916, 3.6974000930786133, 0.14249999821186066, -0.6327000260353088, 3.2959001064300537, 0.5873000025749207 ]

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 12, 1, 4, 5, 1, 5, 6, 2, 5, 26, 1, 6, 11, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 8, 16, 1, 8, 14, 1, 10, 19, 1, 10, 17, 1, 10, 18, 1, 11, 20, 1, 11, 22, 1, 11, 21, 1, 12, 23, 1, 12, 25, 1, 12, 24, 1 ]

-205.016

null

NIST

kJ/mol

null

-204.999264

kJ/mol

MOPAC_324/PM7_reference

2,4,6-Trimethyl-benzonitrile

324

0

1

N#Cc1c(C)cc(cc1C)C

3.1.0

Cc1cc(C)c(C#N)c(C)c1

2024.03.5

CC1=CC(=C(C#N)C(=C1)C)C

20240905

[ "PM7" ]

2,4,6-Trimethyl-benzonitrile H=25.43 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.402899980545044, 0, 0, 2.087899923324585, 0, 1.2168999910354614, 1.3890000581741333, 0.0008999999845400453, 2.4228999614715576, -0.009700000286102295, 0.002400000113993883, 2.4189999103546143, -0.7092000246047974, 0.002899999963119626, 1.2165000438690186, -2.1982998847961426, 0.0052999998442828655, 1.2110999822616577, 2.187000036239624, -0.0003000000142492354, -1.2661999464035034, 2.118499994277954, 0.00009999999747378752, 3.7221999168395996, -0.7202000021934509, -0.00009999999747378752, -1.2209999561309814, -1.3149000406265259, -0.00019999999494757503, -2.2155001163482666, 3.175600051879883, -0.000699999975040555, 1.2187000513076782, -0.5501999855041504, 0.0034000000450760126, 3.3626999855041504, -2.597399950027466, 0.8919000029563904, 0.6916000247001648, -2.6005001068115234, -0.8762999773025513, 0.685699999332428, -2.63100004196167, 0.002899999963119626, 2.2204999923706055, 2.8413000106811523, 0.8837000131607056, -1.3287999629974365, 2.835400104522705, -0.8883000016212463, -1.3321000337600708, 1.565600037574768, 0.003700000001117587, -2.1733999252319336, 1.8619999885559082, 0.8855999708175659, 4.323800086975098, 1.8598999977111816, -0.8848000168800354, 4.32390022277832, 3.2100000381469727, -0.0012000000569969416, 3.6010000705718994 ]

[ 1, 10, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 13, 1, 6, 7, 1, 7, 15, 1, 7, 14, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 22, 1, 9, 20, 1, 9, 21, 1, 10, 11, 3 ]

106.39912

null

NIST

kJ/mol

null

96.068824

kJ/mol

MOPAC_325/PM7_reference

2,4,6-Trimethylbenzoic acid

325

0

1

OC(=O)c1c(C)cc(cc1C)C

3.1.0

Cc1cc(C)c(C(=O)O)c(C)c1

2024.03.5

CC1=CC(=C(C(=C1)C)C(=O)O)C

20240905

[ "PM7" ]

2,4,6-Trimethylbenzoic acid H=-89.44 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.02879999950528145, 0.018400000408291817, -0.01899999938905239, 1.3717000484466553, 0.009800000116229057, -0.02370000071823597, 2.0632998943328857, 1.2223999500274658, 0.0007999999797903001, 1.3659000396728516, 2.430500030517578, 0.023900000378489494, -0.03099999949336052, 2.432499885559082, 0.027499999850988388, -0.7353000044822693, 1.230299949645996, 0.007400000002235174, -0.7882000207901001, -1.2379000186920166, -0.01510000042617321, -0.4560999870300293, -2.0299999713897705, -1.0738999843597412, -1.6269999742507935, -1.6130000352859497, 0.7644000053405762, 2.1280999183654785, -1.273300051689148, -0.040800001472234726, -2.2244999408721924, 1.2431000471115112, 0.007199999876320362, 2.101599931716919, 3.7269999980926514, 0.03819999843835831, 3.150099992752075, 1.2235000133514404, 0.0003000000142492354, -0.5702999830245972, 3.3761000633239746, 0.04650000110268593, -0.9749000072479248, -2.870800018310547, -1.1060999631881714, 1.8823000192642212, -1.8652000427246094, -0.940500020980835, 1.882699966430664, -1.9000999927520752, 0.8299999833106995, 3.2167999744415283, -1.1305999755859375, -0.03849999979138374, -2.629699945449829, 0.656000018119812, 0.8517000079154968, -2.631700038909912, 0.7972000241279602, -0.9129999876022339, -2.64490008354187, 2.253999948501587, 0.08969999849796295, 1.899399995803833, 4.305300235748291, -0.8765000104904175, 3.1900999546051025, 3.600100040435791, 0.1039000004529953, 1.8006999492645264, 4.353300094604492, 0.8914999961853027 ]

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 14, 1, 6, 11, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 16, 1, 10, 18, 1, 10, 17, 1, 11, 20, 1, 11, 21, 1, 11, 19, 1, 12, 22, 1, 12, 23, 1, 12, 24, 1 ]

-374.21696

null

NIST

kJ/mol

null

-397.39632

kJ/mol

MOPAC_326/PM7_reference

2,4,6-Trimethylbenzonitrile, N-oxide

326

0

1

[O][N][C]c1c(C)cc(cc1C)C

3.1.0

Cc1cc(C)c([C-2][N-][O-])c(C)c1

2024.03.5

CC1=CC(=C([C][N][O])C(=C1)C)C

20240905

[ "PM7" ]

2,4,6-Trimethylbenzonitrile, N-oxide H=32.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 7, 8, 6, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "O", "C", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.3931000232696533, 0, 0, 2.1005001068115234, 0, 1.2041000127792358, 1.4104000329971313, -0.00009999999747378752, 2.4170000553131104, 0.016599999740719795, 0.0008999999845400453, 2.4363999366760254, -0.6940000057220459, -0.00019999999494757503, 1.2232999801635742, -3.2588000297546387, -0.008799999952316284, 1.2417000532150269, -4.450900077819824, -0.014600000344216824, 1.2509000301361084, -0.75, -0.0017000000225380063, -1.2877000570297241, 1.9341000318527222, -0.0010999999940395355, -0.9429000020027161, 3.5913000106811523, -0.011900000274181366, 1.1856000423431396, 1.9634000062942505, -0.00139999995008111, 3.3529999256134033, -0.7149999737739563, -0.0003000000142492354, 3.734600067138672, -1.3766000270843506, -0.902400016784668, -1.3824000358581543, -1.4206000566482544, 0.8686000108718872, -1.361299991607666, -0.09059999883174896, 0.025299999862909317, -2.165299892425537, -0.04360000044107437, 0.043699998408555984, 4.602399826049805, -1.3277000188827515, -0.9086999893188477, 3.845099925994873, -1.3967000246047974, 0.8611000180244446, 3.811199903488159, -2.100800037384033, -0.0031999999191612005, 1.233299970626831, 3.9702000617980957, -1.0154999494552612, 0.9366999864578247, 3.9971001148223877, 0.682699978351593, 0.43619999289512634, 4.03000020980835, 0.2678999900817871, 2.1528000831604004 ]

[ 1, 9, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 13, 1, 6, 20, 1, 7, 20, 1, 7, 8, 1, 9, 16, 1, 9, 14, 1, 9, 15, 1, 11, 22, 1, 11, 21, 1, 11, 23, 1, 13, 19, 1, 13, 18, 1, 13, 17, 1 ]

136.8168

null

NIST

kJ/mol

null

86.069064

kJ/mol

MOPAC_327/PM7_reference

2,4,6-Trimethylnitrosobenzene

327

0

1

O=Nc1c(C)cc(cc1C)C

3.1.0

Cc1cc(C)c(N=O)c(C)c1

2024.03.5

CC1=CC(=C(C(=C1)C)N=O)C

20240905

[ "PM7" ]

2,4,6-Trimethylnitrosobenzene H=25.67 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "O", "H", "H", "H", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3942999839782715, 0, 0, 2.101599931716919, 0, 1.2030999660491943, 1.3986999988555908, -0.0005000000237487257, 2.422300100326538, -0.014999999664723873, -0.00009999999747378752, 2.4217000007629395, -0.6998000144958496, 0, 1.2106000185012817, 2.001199960708618, -0.0008999999845400453, 3.71560001373291, 3.1900999546051025, -0.002099999925121665, 3.8015999794006348, -1.4078999757766724, 0.883400022983551, -1.3632999658584595, -1.4048000574111938, -0.8858000040054321, -1.364400029182434, -0.10270000249147415, 0.0003000000142492354, -2.166800022125244, -0.7563999891281128, -0.00009999999747378752, -1.2836999893188477, 1.9349000453948975, 0.00009999999747378752, -0.9435999989509583, 3.587899923324585, 0, 1.1699999570846558, -0.7760999798774719, 0.0010999999940395355, 3.7016000747680664, -1.7869999408721924, 0.00039999998989515007, 1.20169997215271, 4.001299858093262, -0.8833000063896179, 1.6872999668121338, 3.9981000423431396, 0.0010999999940395355, 0.1517000049352646, 4.001999855041504, 0.8812999725341797, 1.6898000240325928, -0.5278000235557556, 0.8873000144958496, 4.309999942779541, -0.5138999819755554, -0.8730000257492065, 4.321499824523926, -1.8631999492645264, -0.008200000040233135, 3.559000015258789 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 15, 1, 6, 16, 1, 7, 8, 2, 9, 12, 1, 10, 12, 1, 11, 12, 1, 14, 18, 1, 14, 17, 1, 14, 19, 1, 15, 22, 1, 15, 20, 1, 15, 21, 1 ]

107.40328

null

NIST

kJ/mol

null

48.107632

kJ/mol

MOPAC_328/PM7_reference

2,4,6-Trimethylphenyl isocyanide

328

0

1

Cc1cc(C)cc(c1[N]#[C])C

3.1.0

[C-]#[N+]c1c(C)cc(C)cc1C

2024.03.5

CC1=CC(=C(C(=C1)C)[N]#[C])C

20240905

[ "PM7" ]

2,4,6-Trimethylphenyl isocyanide H=56.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.405900001525879, 0, 0, 2.0824999809265137, 0, 1.22160005569458, 1.3825000524520874, 0.00039999998989515007, 2.42549991607666, -0.014999999664723873, 0.00039999998989515007, 2.416800022125244, -0.7164000272750854, 0.00019999999494757503, 1.2158000469207764, -2.2060999870300293, 0.000699999975040555, 1.2165000438690186, 2.2035999298095703, -0.0003000000142492354, -1.2585999965667725, 2.109499931335449, 0.0007999999797903001, 3.7274999618530273, -0.6988999843597412, -0.00019999999494757503, -1.195199966430664, -1.3006999492645264, -0.0003000000142492354, -2.2102999687194824, 3.1712000370025635, -0.00019999999494757503, 1.226199984550476, -0.5583000183105469, 0.000699999975040555, 3.359999895095825, -2.605799913406372, 0.890500009059906, 0.7049999833106995, -2.607100009918213, -0.8791999816894531, 0.6891999840736389, -2.63070011138916, -0.008200000040233135, 2.2293999195098877, 2.857100009918213, 0.8842999935150146, -1.3134000301361084, 2.8505001068115234, -0.8894000053405762, -1.3172999620437622, 1.5878000259399414, 0.00430000014603138, -2.168100118637085, 1.8517999649047852, 0.8873999714851379, 4.326200008392334, 1.8508000373840332, -0.8844000101089478, 4.327600002288818, 3.200700044631958, 0.00019999999494757503, 3.6057000160217285 ]

[ 1, 10, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 13, 1, 6, 7, 1, 7, 15, 1, 7, 14, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 22, 1, 9, 20, 1, 9, 21, 1, 10, 11, 3 ]

236.8144

null

NIST

kJ/mol

null

172.962376

kJ/mol

MOPAC_329/PM7_reference

2,4,6-Trinitroanisole

329

0

1

COc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O

3.1.0

COc1c([N+2](=O)=O)cc([N+2](=O)=O)cc1[N+2](=O)=O

2024.03.5

COC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

2,4,6-Trinitroanisole H=-5.8,0.8 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 8, 7, 1, 7, 1, 7, 8, 8, 8, 8, 8, 8, 6, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "N", "H", "N", "H", "N", "O", "O", "O", "O", "O", "O", "C", "H", "H", "H" ]

[ -0.018200000748038292, 0.0026000000070780516, 0.05510000139474869, 1.392799973487854, 0.0272000003606081, 0.10249999910593033, 2.043600082397461, 1.2733999490737915, -0.15360000729560852, 1.3169000148773193, 2.4384000301361084, -0.35269999504089355, -0.08250000327825546, 2.385499954223633, -0.3255999982357025, -0.7501000165939331, 1.1786999702453613, -0.12720000743865967, 2.2523999214172363, -0.9298999905586243, 0.4147999882698059, 3.499000072479248, 1.3596999645233154, -0.1949000060558319, 1.8342000246047974, 3.4024999141693115, -0.5245000123977661, -0.8495000004768372, 3.606600046157837, -0.5175999999046326, -1.8564000129699707, 1.1526999473571777, -0.11909999698400497, -0.8051000237464905, -1.2167999744415283, 0.14749999344348907, -0.4796999990940094, -2.160599946975708, -0.5504999756813049, -1.7670999765396118, -1.2095999717712402, 0.892300009727478, 3.9907000064849854, 2.4347000122070312, 0.10480000078678131, 4.1346001625061035, 0.3840000033378601, -0.5382999777793884, -2.0643999576568604, 3.5225000381469727, -0.48500001430511475, -0.23270000517368317, 4.6402997970581055, -0.7010999917984009, 1.8367999792099, -2.2155001163482666, 0.8737999796867371, 1.0848000049591064, -2.156399965286255, 1.6634999513626099, 1.5099999904632568, -2.833400011062622, 0.02539999969303608, 2.790600061416626, -2.6026999950408936, 1.2745000123977661 ]

[ 1, 6, 2, 1, 2, 1, 1, 12, 1, 2, 3, 2, 2, 7, 1, 3, 4, 1, 3, 8, 1, 4, 9, 1, 4, 5, 2, 5, 10, 1, 5, 6, 1, 6, 11, 1, 7, 19, 1, 8, 16, 2, 8, 15, 2, 10, 18, 2, 10, 17, 2, 12, 13, 2, 12, 14, 2, 19, 21, 1, 19, 22, 1, 19, 20, 1 ]

-24.2672

3.3472000000000004

C&P1970

kJ/mol

null

-66.349872

kJ/mol

MOPAC_330/PM7_reference

2,4,6-Trinitrophenetole

330

0

1

CCOc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O

3.1.0

CCOc1c([N+2](=O)=O)cc([N+2](=O)=O)cc1[N+2](=O)=O

2024.03.5

CCOC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

2,4,6-Trinitrophenetole H=-20.1,1.1 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 8, 7, 1, 7, 1, 7, 8, 8, 8, 8, 8, 8, 6, 1, 1, 6, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "N", "H", "N", "H", "N", "O", "O", "O", "O", "O", "O", "C", "H", "H", "C", "H", "H", "H" ]

[ 0.031700000166893005, -0.006899999920278788, 0.08709999918937683, 1.4430999755859375, 0.03629999980330467, 0.10270000249147415, 2.0631000995635986, 1.320199966430664, -0.002400000113993883, 1.315999984741211, 2.4874000549316406, -0.02979999966919422, -0.08139999955892563, 2.4042999744415283, 0.023399999365210533, -0.7232000231742859, 1.1685999631881714, 0.0794999971985817, 2.3292999267578125, -0.9341999888420105, 0.2231999933719635, 3.515199899673462, 1.4371999502182007, -0.061000000685453415, 1.8163000345230103, 3.4737000465393066, -0.08449999988079071, -0.8686000108718872, 3.626800060272217, 0.007199999876320362, -1.8276000022888184, 1.1191999912261963, 0.11069999635219574, -0.7297000288963318, -1.2440999746322632, 0.02319999970495701, -1.6434999704360962, -1.384600043296814, 0.8145999908447266, -0.4350000023841858, -2.050299882888794, -0.8406999707221985, 4.150300025939941, 0.565500020980835, -0.6176999807357788, 4.002399921417236, 2.434299945831299, 0.4453999996185303, -2.0808000564575195, 3.5216000080108643, 0.06800000369548798, -0.27000001072883606, 4.684800148010254, -0.06840000301599503, 2.0325000286102295, -2.2662999629974365, 0.6705999970436096, 1.3651000261306763, -2.7809998989105225, -0.04050000011920929, 3.058799982070923, -2.6919000148773193, 0.5598000288009644, 1.5585999488830566, -2.2692999839782715, 2.1034998893737793, 2.2165000438690186, -1.674299955368042, 2.753700017929077, 0.5394999980926514, -1.8819999694824219, 2.229099988937378, 1.5515999794006348, -3.2932000160217285, 2.5106000900268555 ]

[ 1, 12, 1, 1, 6, 2, 1, 2, 1, 2, 3, 2, 2, 7, 1, 3, 8, 1, 3, 4, 1, 4, 9, 1, 4, 5, 2, 5, 10, 1, 5, 6, 1, 6, 11, 1, 7, 19, 1, 8, 15, 2, 8, 16, 2, 10, 18, 2, 10, 17, 2, 12, 14, 2, 12, 13, 2, 19, 20, 1, 19, 21, 1, 19, 22, 1, 22, 24, 1, 22, 25, 1, 22, 23, 1 ]

-84.0984

4.6024

C&P1970

kJ/mol

null

-103.40756

kJ/mol

MOPAC_331/PM7_reference

2,4,6-Trinitrotoluene

331

0

1

O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C

3.1.0

Cc1c([N+2](=O)=O)cc([N+2](=O)=O)cc1[N+2](=O)=O

2024.03.5

CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

2,4,6-Trinitrotoluene H=12.9 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 1, 7, 1, 7, 8, 8, 8, 8, 8, 8, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "H", "N", "H", "N", "O", "O", "O", "O", "O", "O", "H", "H", "H" ]

[ 0, 0, 0, 1.4104000329971313, 0, 0, 2.039799928665161, 0, 1.2623000144958496, 1.3180999755859375, -0.05689999833703041, 2.4558000564575195, -0.07559999823570251, -0.08129999786615372, 2.4017999172210693, -0.7458999752998352, -0.049800001084804535, 1.1790000200271606, 2.1865999698638916, -0.017999999225139618, -1.253999948501587, 3.4951000213623047, 0.06719999760389328, 1.3876999616622925, 1.8407000303268433, -0.08410000056028366, 3.4307000637054443, -0.8432000279426575, -0.1371999979019165, 3.6421000957489014, -1.8518999814987183, -0.06549999862909317, 1.1469999551773071, -0.762499988079071, 0.06499999761581421, -1.24590003490448, -1.8767000436782837, -0.4268999993801117, -1.2409000396728516, -0.259799987077713, 0.6173999905586243, -2.2065000534057617, 3.9914000034332275, -0.4368000030517578, 2.379199981689453, 4.126200199127197, 0.6341999769210815, 0.5152999758720398, -2.0571999549865723, -0.15219999849796295, 3.5536999702453613, -0.2224999964237213, -0.16380000114440918, 4.688899993896484, 3.1726999282836914, -0.5083000063896179, -1.1714999675750732, 1.6754000186920166, -0.5138999819755554, -2.098099946975708, 2.3982999324798584, 1.0162999629974365, -1.6026999950408936 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 10, 1, 6, 11, 1, 7, 20, 1, 7, 21, 1, 7, 19, 1, 8, 16, 2, 8, 15, 2, 10, 17, 2, 10, 18, 2, 12, 14, 2, 12, 13, 2 ]

53.9736

null

C&P1970

kJ/mol

null

45.078416

kJ/mol

MOPAC_332/PM7_reference

2,4-Bipyridyl

332

0

1

n1ccc(cc1)c1ccccn1

3.1.0

c1ccc(-c2ccncc2)nc1

2024.03.5

C1=CC=NC(=C1)C2=CC=NC=C2

20240905

[ "PM7" ]

2,4-Bipyridyl H=67.93 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 7, 6, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "N", "C", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3911999464035034, 0, 0, 2.078200101852417, 0, 1.2131999731063843, 1.3451000452041626, 0.00019999999494757503, 2.411099910736084, -0.009999999776482582, 0.00019999999494757503, 2.407900094985962, -0.6625000238418579, 0.00009999999747378752, 1.236199975013733, 1.9918999671936035, 0.0007999999797903001, 3.7386999130249023, 1.2137000560760498, -0.009399999864399433, 4.901599884033203, 1.8539999723434448, -0.008500000461935997, 6.145699977874756, 3.1939001083374023, 0.002099999925121665, 6.2733001708984375, 3.9409000873565674, 0.012500000186264515, 5.154799938201904, 3.384000062942505, 0.012400000356137753, 3.869800090789795, -0.5630000233650208, -0.00009999999747378752, -0.9280999898910522, 1.9433000087738037, -0.00009999999747378752, -0.9401000142097473, 3.164799928665161, -0.0005000000237487257, 1.2226999998092651, -1.7574000358581543, 0.00009999999747378752, 1.3043999671936035, 0.12330000102519989, -0.017899999395012856, 4.837100028991699, 1.2855000495910645, -0.016499999910593033, 7.082799911499023, 5.026199817657471, 0.021199999377131462, 5.307199954986572, 4.0370001792907715, 0.0215000007301569, 3.0023000240325928 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 6, 16, 1, 7, 12, 2, 7, 8, 1, 8, 17, 1, 8, 9, 2, 9, 10, 1, 9, 18, 1, 10, 11, 2, 11, 12, 1, 11, 19, 1, 12, 20, 1 ]

284.21912

null

NIST

kJ/mol

null

278.641848

kJ/mol

MOPAC_333/PM7_reference

2,4-Dimethyl 3-pentanone

333

0

1

CC(C(=O)C(C)C)C

3.1.0

CC(C)C(=O)C(C)C

2024.03.5

CC(C)C(=O)C(C)C

20240905

[ "PM7" ]

2,4-Dimethyl 3-pentanone H=-74.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5299999713897705, 0, 0, 2.0028998851776123, 0, 1.4474999904632568, 2.830699920654297, 1.187600016593933, 1.9186999797821045, 2.0625998973846436, 1.8895000219345093, 3.039900064468384, 4.181099891662598, 0.6653000116348267, 2.411799907684326, 2.085599899291992, -1.2482000589370728, -0.6873000264167786, 1.7294000387191772, -0.9056000113487244, 2.1923000812530518, -0.39489999413490295, -0.871399998664856, 0.5418999791145325, -0.4049000144004822, 0.8968999981880188, 0.48100000619888306, -0.3971000015735626, -0.03970000147819519, -1.0202000141143799, 1.896399974822998, 0.9068999886512756, -0.5353000164031982, 2.9993999004364014, 1.906999945640564, 1.0835000276565552, 1.0981999635696411, 2.2743000984191895, 2.6910998821258545, 1.858299970626831, 1.1985000371932983, 3.870800018310547, 2.6322999000549316, 2.7328999042510986, 3.4451000690460205, 4.049099922180176, -0.06700000166893005, 3.22160005569458, 4.741099834442139, 0.17059999704360962, 1.6109000444412231, 4.803400039672852, 1.4782999753952026, 2.8015999794006348, 3.1805999279022217, -1.2409000396728516, -0.7160999774932861, 1.7773000001907349, -2.1610000133514404, -0.15690000355243683, 1.7249000072479248, -1.3286000490188599, -1.718500018119812 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 7, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 8, 2, 4, 13, 1, 4, 6, 1, 4, 5, 1, 5, 14, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 19, 1, 6, 17, 1, 7, 22, 1, 7, 20, 1, 7, 21, 1 ]

-311.2896

null

NIST

kJ/mol

null

-308.406824

kJ/mol

MOPAC_334/PM7_reference

2,4-Dimethyl hexane

334

0

1

CCC(CC(C)C)C

3.1.0

CCC(C)CC(C)C

2024.03.5

CCC(C)CC(C)C

20240905

[ "PM7" ]

2,4-Dimethyl hexane HR=NIST H=-52.44

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5292999744415283, 0, 0, 2.10509991645813, 0, 1.4315999746322632, 3.6078999042510986, -0.33550000190734863, 1.3737000226974487, 4.193299770355225, -0.7050999999046326, 2.749799966812134, 3.7112998962402344, -2.088200092315674, 3.2037999629974365, 5.726600170135498, -0.6880000233650208, 2.6772000789642334, 1.881600022315979, 1.3624000549316406, 2.0992000102996826, -0.40049999952316284, -0.8644999861717224, 0.5406000018119812, -0.4025000035762787, 0.9017999768257141, 0.4740999937057495, -0.3944000005722046, -0.03739999979734421, -1.021299958229065, 1.8941999673843384, -0.8881999850273132, -0.5504999756813049, 1.9082000255584717, 0.8758999705314636, -0.5580999851226807, 1.579200029373169, -0.7853000164031982, 2.0243000984191895, 3.780400037765503, -1.1717000007629395, 0.6704999804496765, 4.158699989318848, 0.5260999798774719, 0.9527000188827515, 3.8626999855041504, 0.05420000106096268, 3.498699903488159, 2.618299961090088, -2.131500005722046, 3.2627999782562256, 4.032800197601318, -2.871799945831299, 2.5095999240875244, 4.105299949645996, -2.3394999504089355, 4.193999767303467, 6.100100040435791, -1.4049999713897705, 1.9386999607086182, 6.1016998291015625, 0.30239999294281006, 2.398900032043457, 6.17080020904541, -0.9488000273704529, 3.643699884414673, 2.2883999347686768, 1.3804999589920044, 3.115999937057495, 2.363600015640259, 2.168800115585327, 1.5369999408721924, 0.8147000074386597, 1.5990999937057495, 2.1709001064300537 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 8, 1, 4, 15, 1, 4, 16, 1, 4, 5, 1, 5, 7, 1, 5, 6, 1, 5, 17, 1, 6, 19, 1, 6, 18, 1, 6, 20, 1, 7, 21, 1, 7, 22, 1, 7, 23, 1, 8, 25, 1, 8, 26, 1, 8, 24, 1 ]

-219.40896

null

NIST

kJ/mol

null

-203.296376

kJ/mol

MOPAC_335/PM7_reference

2,4-Dimethyl pentane

335

0

1

CC(CC(C)C)C

3.1.0

CC(C)CC(C)C

2024.03.5

CC(C)CC(C)C

20240905

[ "PM7" ]

2,4-Dimethyl pentane HR=NIST H=-48.30

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5331000089645386, 0, 0, 2.100399971008301, 0, 1.4342999458312988, 2.2651000022888184, 1.4170000553131104, 2.0199999809265137, 0.9843000173568726, 1.8910000324249268, 2.717099905014038, 2.0401999950408936, -1.236199975013733, -0.758899986743927, 3.4260001182556152, 1.4318000078201294, 3.026599884033203, -0.4004000127315521, -0.8999999761581421, 0.47839999198913574, -0.4023999869823456, 0.8673999905586243, 0.5331000089645386, -0.39309999346733093, 0.03229999914765358, -1.0220999717712402, 1.8925000429153442, 0.9132999777793884, -0.5324000120162964, 1.4637999534606934, -0.6137999892234802, 2.0950000286102295, 3.085599899291992, -0.5060999989509583, 1.4312000274658203, 2.5064001083374023, 2.1273000240325928, 1.1928999423980713, 0.1274999976158142, 1.8774000406265259, 2.035599946975708, 0.7348999977111816, 1.2520999908447266, 3.5710999965667725, 1.0928000211715698, 2.914599895477295, 3.0910000801086426, 3.13100004196167, -1.2267999649047852, -0.853600025177002, 1.7569999694824219, -2.161900043487549, -0.24690000712871552, 1.6233999729156494, -1.2781000137329102, -1.7706999778747559, 3.257200002670288, 0.7179999947547913, 3.8396999835968018, 4.374800205230713, 1.1725000143051147, 2.5459001064300537, 3.5459001064300537, 2.422800064086914, 3.477099895477295 ]

[ 1, 10, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 6, 1, 2, 11, 1, 2, 3, 1, 3, 13, 1, 3, 4, 1, 3, 12, 1, 4, 14, 1, 4, 5, 1, 4, 7, 1, 5, 15, 1, 5, 17, 1, 5, 16, 1, 6, 20, 1, 6, 18, 1, 6, 19, 1, 7, 22, 1, 7, 23, 1, 7, 21, 1 ]

-202.0872

null

NIST

kJ/mol

null

-179.644224

kJ/mol

MOPAC_336/PM7_reference

2,4-Dimethyl phenol

336

0

1

Cc1ccc(c(c1)C)O

3.1.0

Cc1ccc(O)c(C)c1

2024.03.5

CC1=CC=C(C(=C1)C)O

20240905

[ "PM7" ]

2,4-Dimethyl phenol H=-38.95 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.361199975013733, 0, 0, 2.134399890899658, 0, 1.1653000116348267, 3.5246999263763428, 0.000699999975040555, 1.0270999670028687, 4.119500160217285, 0.0015999999595806003, -0.23350000381469727, 3.3201000690460205, 0.00139999995008111, -1.3833999633789062, 1.937000036239624, 0.0005000000237487257, -1.2752000093460083, 1.5255999565124512, -0.0003000000142492354, 2.524199962615967, 4.147900104522705, 0.0006000000284984708, 1.919700026512146, -0.37130001187324524, -0.00009999999747378752, 0.9165999889373779, 5.604700088500977, 0.0031999999191612005, -0.3718000054359436, 3.7869999408721924, 0.0020000000949949026, -2.3666999340057373, 1.295699954032898, 0.0003000000142492354, -2.153599977493286, 1.8391000032424927, -0.8859000205993652, 3.099600076675415, 1.837499976158142, 0.8865000009536743, 3.0987000465393066, 0.42750000953674316, -0.0003000000142492354, 2.5167999267578125, 5.954699993133545, -0.8787999749183655, -0.9282000064849854, 5.9532999992370605, 0.8930000066757202, -0.9164000153541565, 6.121699810028076, -0.003000000026077032, 0.5964000225067139 ]

[ 1, 2, 1, 1, 10, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 11, 1, 6, 12, 1, 6, 7, 1, 7, 13, 1, 8, 16, 1, 8, 15, 1, 8, 14, 1, 11, 17, 1, 11, 18, 1, 11, 19, 1 ]

-162.9668

null

NIST

kJ/mol

null

-166.075512

kJ/mol

MOPAC_337/PM7_reference

2,4-Dimethylbenzoic acid

337

0

1

Cc1ccc(c(c1)C)C(=O)O

3.1.0

Cc1ccc(C(=O)O)c(C)c1

2024.03.5

CC1=CC=C(C(=C1)C)C(=O)O

20240905

[ "PM7" ]

2,4-Dimethylbenzoic acid H=-84.85 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3997999429702759, 0, 0, 2.103800058364868, 0, 1.1964000463485718, 1.409999966621399, 0.0005000000237487257, 2.4114999771118164, 0.014800000004470348, 0.0006000000284984708, 2.4149999618530273, -0.7028999924659729, 0.00009999999747378752, 1.2161999940872192, -0.7276999950408936, 0, -1.2699999809265137, 0.12080000340938568, -0.0019000000320374966, -2.339400053024292, -1.9179999828338623, 0.0013000000035390258, -1.4693000316619873, -2.188499927520752, 0.0005000000237487257, 1.2520999908447266, 2.149899959564209, 0.0008999999845400453, 3.704699993133545, 1.9433000087738037, -0.00009999999747378752, -0.9501000046730042, 3.1905999183654785, -0.00019999999494757503, 1.187999963760376, -0.5203999876976013, 0.0010000000474974513, 3.3619000911712646, -0.3546999990940094, -0.0019000000320374966, -3.2060999870300293, -2.6047000885009766, 0.8788999915122986, 0.7268999814987183, -2.6006999015808105, -0.0012000000569969416, 2.268199920654297, -2.605600118637085, -0.8754000067710876, 0.7236999869346619, 1.9014999866485596, 0.8884000182151794, 4.3069000244140625, 3.240600109100342, -0.0032999999821186066, 3.575200080871582, 1.8952000141143799, -0.8813999891281128, 4.311699867248535 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 14, 1, 6, 10, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 18, 1, 10, 16, 1, 10, 17, 1, 11, 20, 1, 11, 19, 1, 11, 21, 1 ]

-355.0124

null

NIST

kJ/mol

null

-361.501784

kJ/mol

MOPAC_338/PM7_reference

2,4-Dinitrotoluene

338

0

1

O=N(=O)c1ccc(c(c1)N(=O)=O)C

3.1.0

Cc1ccc([N+2](=O)=O)cc1[N+2](=O)=O

2024.03.5

CC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

2,4-Dinitrotoluene H=7.93 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "N", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4041999578475952, 0, 0, 2.1240999698638916, 0, 1.205399990081787, 1.4336999654769897, 0.00039999998989515007, 2.4110000133514404, 0.03150000050663948, 0.0019000000320374966, 2.439500093460083, -0.6628999710083008, 0.002099999925121665, 1.243299961090088, -0.866599977016449, -0.00279999990016222, -1.2024999856948853, 2.2095000743865967, 0.0052999998442828655, -1.2161999940872192, 2.172300100326538, -0.0008999999845400453, 3.665800094604492, 3.4228999614715576, -0.002199999988079071, -1.0825999975204468, 1.6650999784469604, 0.01940000057220459, -2.3059000968933105, 1.5300999879837036, -0.0032999999821186066, 4.702899932861328, 3.3894999027252197, 0.0005000000237487257, 3.614500045776367, 3.2300000190734863, -0.0003000000142492354, 1.1969000101089478, -0.4991999864578247, 0.003000000026077032, 3.4000000953674316, -1.7552000284194946, 0.003599999938160181, 1.2573000192642212, -1.5434000492095947, -0.8743000030517578, -1.2098000049591064, -1.5018999576568604, 0.8988000154495239, -1.2417999505996704, -0.33629998564720154, -0.033399999141693115, -2.169300079345703 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 15, 1, 6, 16, 1, 7, 19, 1, 7, 18, 1, 7, 17, 1, 8, 11, 2, 8, 10, 2, 9, 13, 2, 9, 12, 2 ]

33.17912

null

NIST

kJ/mol

null

36.710416

kJ/mol

MOPAC_339/PM7_reference

2,4-Hexanedione

339

0

1

CCC(=O)CC(=O)C

3.1.0

CCC(=O)CC(C)=O

2024.03.5

CCC(=O)CC(=O)C

20240905

[ "PM7" ]

2,4-Hexanedione H=-105.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.3950999975204468, -0.40630000829696655, -0.10840000212192535, 1.414199948310852, 0.43650001287460327, -0.8043000102043152, 1.968400001525879, 1.6145000457763672, -0.034699998795986176, 3.430299997329712, 1.3558000326156616, 0.2944999933242798, 4.410200119018555, 1.5247999429702759, -0.8306999802589417, 5.80620002746582, 1.0700000524520874, -0.4212999939918518, 1.7906999588012695, 0.20430000126361847, -1.9251999855041504, 3.74399995803833, 1.0341999530792236, 1.4105000495910645, -0.5070000290870667, 0.1688999980688095, 0.14020000398159027, 0.7907999753952026, -0.8177000284194946, 0.833299994468689, 0.0820000022649765, -1.2581000328063965, -0.7324000000953674, 4.059199810028076, 0.9524999856948853, -1.721500039100647, 4.427999973297119, 2.583899974822998, -1.159999966621399, 6.522799968719482, 1.1754000186920166, -1.242900013923645, 1.863700032234192, 2.536600112915039, -0.640999972820282, 1.3997000455856323, 1.7996000051498413, 0.8992000222206116, 5.808800220489502, 0.017100000753998756, -0.10939999669790268, 6.181300163269043, 1.6492999792099, 0.4334000051021576 ]

[ 1, 2, 1, 1, 11, 1, 1, 9, 1, 1, 10, 1, 2, 7, 2, 2, 3, 1, 3, 15, 1, 3, 4, 1, 3, 16, 1, 4, 5, 1, 4, 8, 2, 5, 12, 1, 5, 13, 1, 5, 6, 1, 6, 14, 1, 6, 17, 1, 6, 18, 1 ]

-439.7384

null

NIST

kJ/mol

null

-419.282824

kJ/mol

MOPAC_340/PM7_reference

2,5,8-Trioxanonane

340

0

1

COCCOCCOC

3.1.0

COCCOCCOC

2024.03.5

COCCOCCOC

20240905

[ "PM7" ]

2,5,8-Trioxanonane H=-124.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 8, 6, 6, 8, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "C", "C", "O", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4142999649047852, 0, 0, 1.9606000185012817, 0, 1.312399983406067, 3.479099988937378, 0.0003000000142492354, 1.0705000162124634, 4.015399932861328, -0.0012000000569969416, 2.386699914932251, 5.435999870300293, -0.00800000037997961, 2.3968000411987305, 5.780200004577637, -0.0038999998942017555, 3.895400047302246, 7.202199935913086, -0.0210999995470047, 3.9047000408172607, 7.73829984664917, -0.016899999231100082, 5.2133002281188965, -0.39500001072883606, -0.8956999778747559, 0.489300012588501, -0.3928999900817871, 0.9071999788284302, 0.46950000524520874, -0.24529999494552612, -0.01140000019222498, -1.0700000524520874, 1.6385999917984009, 0.9009000062942505, 1.8616000413894653, 1.6384999752044678, -0.9009000062942505, 1.8617000579833984, 3.8041000366210938, -0.9014000296592712, 0.5239999890327454, 3.804800033569336, 0.9031000137329102, 0.5264000296592712, 5.817999839782715, -0.9139000177383423, 1.8955999612808228, 5.8267998695373535, 0.8899999856948853, 1.8882999420166016, 5.405600070953369, 0.9049999713897705, 4.395400047302246, 5.383299827575684, -0.8971999883651733, 4.406099796295166, 7.4496002197265625, 0.88919997215271, 5.754899978637695, 7.4380998611450195, -0.9138000011444092, 5.763999938964844, 8.821499824523926, -0.024700000882148743, 5.0346999168396 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 14, 1, 4, 15, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 8, 1, 7, 19, 1, 7, 20, 1, 8, 9, 1, 9, 23, 1, 9, 21, 1, 9, 22, 1 ]

-521.3264

null

NIST

kJ/mol

null

-521.292928

kJ/mol

MOPAC_341/PM7_reference

2,5-Dihydrothiophene sulfone

341

0

1

O=S1(=O)CC=CC1

3.1.0

O=[S+4]1(=O)CC=CC1

2024.03.5

C1C=CCS1(=O)=O

20240905

[ "PM7" ]

2,5-Dihydrothiophene sulfone H=-61.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 16, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "S", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ -0.027499999850988388, -0.016300000250339508, 0.002400000113993883, 1.7826000452041626, -0.023399999365210533, 0.023099999874830246, 2.155600070953369, 1.4185999631881714, -0.019700000062584877, 1.155500054359436, 2.311500072479248, -0.05999999865889549, -0.2362000048160553, 1.780500054359436, -0.05869999900460243, -0.49219998717308044, -0.5928000211715698, -1.2373000383377075, -0.5206999778747559, -0.5113999843597412, 1.2661999464035034, 2.197000026702881, -0.5871000289916992, -0.8348000049591064, 2.177500009536743, -0.5299000144004822, 0.9246000051498413, 3.20770001411438, 1.6722999811172485, -0.016200000420212746, 1.2893999814987183, 3.3849000930786133, -0.093299999833107, -0.8240000009536743, 2.1524999141693115, 0.8025000095367432, -0.8029999732971191, 2.094599962234497, -0.9562000036239624 ]

[ 1, 6, 2, 1, 5, 1, 1, 2, 1, 1, 7, 2, 2, 8, 1, 2, 3, 1, 2, 9, 1, 3, 4, 2, 3, 10, 1, 4, 11, 1, 4, 5, 1, 5, 13, 1, 5, 12, 1 ]

-255.6424

null

NIST

kJ/mol

null

-285.465952

kJ/mol

MOPAC_342/PM7_reference

2,5-Dihydrothiophene

342

0

1

S1CC=CC1

3.1.0

C1=CCSC1

2024.03.5

C1C=CCS1

20240905

[ "PM7" ]

2,5-Dihydrothiophene H=20.9 HR=DS1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.488800048828125, 0, 0, 2.1080000400543213, 0, 1.1871000528335571, 1.256500005722046, 0.00019999999494757503, 2.408600091934204, -0.48410001397132874, -0.0013000000035390258, 1.7847000360488892, 1.430899977684021, -0.8884000182151794, 3.04229998588562, 1.429800033569336, 0.8899000287055969, 3.0408999919891357, 3.1826999187469482, 0, 1.3216999769210815, 1.9931999444961548, -0.00009999999747378752, -0.9584000110626221, -0.42080000042915344, 0.8894000053405762, -0.5031999945640564, -0.42089998722076416, -0.8884000182151794, -0.5048999786376953 ]

[ 1, 11, 1, 1, 10, 1, 1, 2, 1, 1, 5, 1, 2, 9, 1, 2, 3, 2, 3, 8, 1, 3, 4, 1, 4, 5, 1, 4, 7, 1, 4, 6, 1 ]

87.4456

null

DS1962

kJ/mol

null

55.567704

kJ/mol

MOPAC_343/PM7_reference

2,5-Dimethyl 2,4-hexadiene

343

0

1

CC(=CC=C(C)C)C

3.1.0

CC(C)=CC=C(C)C

2024.03.5

CC(=CC=C(C)C)C

20240905

[ "PM7" ]

2,5-Dimethyl 2,4-hexadiene H=-4.59 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4910999536514282, 0, 0, 2.2660999298095703, 0, 1.0985000133514404, 1.7769999504089355, -0.00019999999494757503, 2.463900089263916, 2.549299955368042, 0.00279999990016222, 3.564300060272217, 4.040800094604492, 0.006899999920278788, 3.5662999153137207, 2.1022000312805176, 0.000699999975040555, -1.3664000034332275, 1.9363000392913818, 0.0027000000700354576, 4.929599761962891, -0.39750000834465027, 0.8711000084877014, -0.5404000282287598, -0.3959999978542328, -0.901199996471405, -0.4900999963283539, -0.4302000105381012, 0.028200000524520874, 1.01010000705719, 3.3529999256134033, 0.00039999998989515007, 0.9882000088691711, 0.6895999908447266, -0.0031999999191612005, 2.574700117111206, 4.440299987792969, -0.8597999811172485, 4.112199783325195, 4.4334001541137695, 0.9122999906539917, 4.05109977722168, 4.471799850463867, -0.026200000196695328, 2.5566999912261963, 1.8118000030517578, 0.8996000289916992, -1.9286999702453613, 1.7716000080108643, -0.8702999949455261, -1.9494999647140503, 3.1991000175476074, -0.024399999529123306, -1.3431999683380127, 2.231100082397461, -0.8924999833106995, 5.4953999519348145, 2.2606000900268555, 0.878000020980835, 5.510000228881836, 0.8392000198364258, 0.020999999716877937, 4.904799938201904 ]

[ 1, 9, 1, 1, 10, 1, 1, 2, 1, 1, 11, 1, 2, 7, 1, 2, 3, 2, 3, 12, 1, 3, 4, 1, 4, 13, 1, 4, 5, 2, 5, 6, 1, 5, 8, 1, 6, 16, 1, 6, 15, 1, 6, 14, 1, 7, 18, 1, 7, 17, 1, 7, 19, 1, 8, 22, 1, 8, 20, 1, 8, 21, 1 ]

-19.20456

null

NIST

kJ/mol

null

-40.158032

kJ/mol

MOPAC_344/PM7_reference

2,5-Dimethyl hexane

344

0

1

CC(CCC(C)C)C

3.1.0

CC(C)CCC(C)C

2024.03.5

CC(C)CCC(C)C

20240905

[ "PM7" ]

2,5-Dimethyl hexane HR=NIST H=-53.21

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5336999893188477, 0, 0, 2.090399980545044, 0, 1.4364999532699585, 1.8911000490188599, 1.3569999933242798, 2.1221001148223877, 2.4532999992370605, 1.358299970626831, 3.556299924850464, 3.9865000247955322, 1.3615000247955322, 3.550600051879883, 2.0527000427246094, -1.2316999435424805, -0.7544000148773193, 1.9347000122070312, 2.5896999835968018, 4.311800003051758, -0.4000999927520752, -0.88919997215271, 0.4984999895095825, -0.39969998598098755, 0.8773999810218811, 0.5192999839782715, -0.3961000144481659, 0.01269999984651804, -1.020799994468689, 1.8913999795913696, 0.9190000295639038, -0.5242000222206116, 1.6083999872207642, -0.8007000088691711, 2.026400089263916, 3.1677000522613525, -0.25130000710487366, 1.413699984550476, 2.3685998916625977, 2.1572999954223633, 1.5281000137329102, 0.8130000233650208, 1.6053999662399292, 2.147599935531616, 2.0969998836517334, 0.4388999938964844, 4.08050012588501, 4.386600017547607, 0.4885999858379364, 3.0237998962402344, 4.382500171661377, 2.2539000511169434, 3.05430006980896, 4.3867998123168945, 1.3437999486923218, 4.569699764251709, 3.145699977874756, -1.2293000221252441, -0.8187999725341797, 1.7502000331878662, -2.160399913787842, -0.25920000672340393, 1.663100004196167, -1.2619999647140503, -1.777500033378601, 2.2409000396728516, 3.5188000202178955, 3.8199000358581543, 0.8414000272750854, 2.5897998809814453, 4.372600078582764, 2.3213000297546387, 2.6166999340057373, 5.336100101470947 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 7, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 15, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 17, 1, 5, 8, 1, 6, 18, 1, 6, 19, 1, 6, 20, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1 ]

-222.63064

null

NIST

kJ/mol

null

-205.802592

kJ/mol

MOPAC_345/PM7_reference

2,5-Dimethyl phenol

345

0

1

Cc1ccc(c(c1)O)C

3.1.0

Cc1ccc(C)c(O)c1

2024.03.5

CC1=CC(=C(C)C=C1)O

20240905

[ "PM7" ]

2,5-Dimethyl phenol H=-38.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.399399995803833, 0, 0, 2.045300006866455, 0, 1.2390999794006348, 1.319700002670288, 0.0003000000142492354, 2.4249000549316406, -0.08100000023841858, 0.0003000000142492354, 2.3994998931884766, -0.7505000233650208, 0.00009999999747378752, 1.179900050163269, -0.746399998664856, -0.0003000000142492354, -1.136299967765808, 2.197499990463257, -0.00019999999494757503, -1.256600022315979, -0.8425999879837036, 0.0010999999940395355, 3.6814000606536865, 3.1342999935150146, -0.00009999999747378752, 1.2740000486373901, 1.8410999774932861, 0.0005000000237487257, 3.3778998851776123, -1.8356000185012817, 0, 1.1226999759674072, -0.1850000023841858, 0.0012000000569969416, -1.9515999555587769, 2.852099895477295, 0.8838000297546387, -1.312399983406067, 2.846100091934204, -0.8888000249862671, -1.3152999877929688, 1.5851000547409058, 0.002199999988079071, -2.168100118637085, -0.6007999777793884, 0.8870999813079834, 4.287099838256836, -0.6011999845504761, -0.8844000101089478, 4.288099765777588, -1.930400013923645, 0.0010999999940395355, 3.5297000408172607 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 9, 1, 6, 12, 1, 7, 13, 1, 8, 16, 1, 8, 15, 1, 8, 14, 1, 9, 19, 1, 9, 17, 1, 9, 18, 1 ]

-161.9208

null

NIST

kJ/mol

null

-168.945736

kJ/mol

MOPAC_346/PM7_reference

2,5-Dimethyl-1H-pyrrole

346

0

1

Cc1ccc([nH]1)C

3.1.0

Cc1ccc(C)[nH]1

2024.03.5

CC1=CC=C(C)N1

20240905

[ "PM7" ]

2,5-Dimethyl-1H-pyrrole H=9.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4754999876022339, 0, 0, 2.38070011138916, 0, 1.0571000576019287, 3.6930999755859375, -0.0007999999797903001, 0.5011000037193298, 3.5648999214172363, -0.0012000000569969416, -0.8847000002861023, 4.593100070953369, -0.0013000000035390258, -1.9428999423980713, 2.2026000022888184, -0.00039999998989515007, -1.1926000118255615, -0.4131999909877777, 0.8873999714851379, -0.5029000043869019, -0.4133000075817108, -0.8906999826431274, -0.4968000054359436, -0.39500001072883606, 0.0034000000450760126, 1.0286999940872192, 2.1477999687194824, 0.00039999998989515007, 2.0978000164031982, 4.601799964904785, -0.0010000000474974513, 1.0597000122070312, 4.513599872589111, -0.8827999830245972, -2.59689998626709, 4.531799793243408, 0.8952000141143799, -2.578200101852417, 5.605999946594238, -0.016100000590085983, -1.5090999603271484, 1.816100001335144, -0.0006000000284984708, -2.1048998832702637 ]

[ 1, 8, 1, 1, 9, 1, 1, 2, 1, 1, 10, 1, 2, 7, 1, 2, 3, 2, 3, 4, 1, 3, 11, 1, 4, 5, 2, 4, 12, 1, 5, 6, 1, 5, 7, 1, 6, 13, 1, 6, 14, 1, 6, 15, 1, 7, 16, 1 ]

39.748

null

NIST

kJ/mol

null

31.538992

kJ/mol

MOPAC_347/PM7_reference

2,5-Dimethylbenzoic acid

347

0

1

Cc1ccc(c(c1)C(=O)O)C

3.1.0

Cc1ccc(C)c(C(=O)O)c1

2024.03.5

CC1=CC=C(C)C(=C1)C(=O)O

20240905

[ "PM7" ]

2,5-Dimethylbenzoic acid H=-83.91 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3992999792099, 0, 0, 2.102799892425537, 0, 1.2008999586105347, 1.3960000276565552, -0.00039999998989515007, 2.40910005569458, 0.007499999832361937, -0.0006000000284984708, 2.411799907684326, -0.7099999785423279, -0.0003000000142492354, 1.2089999914169312, -0.7235999703407288, 0.0005000000237487257, -1.2763999700546265, 0.12860000133514404, -0.000699999975040555, -2.3415000438690186, -1.9128999710083008, 0.0017000000225380063, -1.478700041770935, -2.1956000328063965, 0.00019999999494757503, 1.2411999702453613, 3.5927999019622803, -0.0006000000284984708, 1.2121000289916992, 1.9413000345230103, 0.00009999999747378752, -0.9496999979019165, 1.940999984741211, -0.0006000000284984708, 3.3524999618530273, -0.5306000113487244, -0.0007999999797903001, 3.3582000732421875, -0.34279999136924744, -0.0003000000142492354, -3.210900068283081, -2.6112000942230225, 0.8787999749183655, 0.7164999842643738, -2.609100103378296, -0.001500000013038516, 2.2567999362945557, -2.6122000217437744, -0.8758999705314636, 0.713100016117096, 3.9911999702453613, 0.8730000257492065, 1.7489999532699585, 4.0254998207092285, 0.021700000390410423, 0.2021999955177307, 3.9895999431610107, -0.8981000185012817, 1.7095999717712402 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 10, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 18, 1, 10, 16, 1, 10, 17, 1, 11, 20, 1, 11, 21, 1, 11, 19, 1 ]

-351.07944

null

NIST

kJ/mol

null

-357.04164

kJ/mol

MOPAC_348/PM7_reference

2,5-Diphenyl-1,5-hexadiene

348

0

1

C=C(c1ccccc1)CCC(=C)c1ccccc1

3.1.0

C=C(CCC(=C)c1ccccc1)c1ccccc1

2024.03.5

C=C(CCC(=C)C1=CC=CC=C1)C2=CC=CC=C2

20240905

[ "PM7" ]

2,5-Diphenyl-1,5-hexadiene H=68 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.392300009727478, 0, 0, 2.0908000469207764, 0, 1.2065999507904053, 1.3954999446868896, -0.021700000390410423, 2.4142000675201416, 0.002400000113993883, -0.03480000048875809, 2.418800115585327, -0.6966000199317932, -0.014000000432133675, 1.2103999853134155, -2.168600082397461, 0.01850000023841858, 1.208799958229065, -2.7692999839782715, 1.3524999618530273, 0.8780999779701233, -2.727299928665161, 2.2816998958587646, 2.1089999675750732, -2.2260000705718994, 3.6417999267578125, 1.7242000102996826, -0.777999997138977, 3.723599910736084, 1.470900058746338, 0.12309999763965607, 3.6254000663757324, 2.533600091934204, -0.30550000071525574, 3.879699945449829, 0.1662999987602234, 1.0657000541687012, 3.9245998859405518, -0.07450000196695328, 1.9651999473571777, 3.822200059890747, 0.9850000143051147, 1.492799997329712, 3.6767001152038574, 2.2885000705718994, -2.901099920272827, -1.0621999502182007, 1.4843000173568726, -3.022700071334839, 4.706399917602539, 1.6128000020980835, -0.5471000075340271, 0.011500000022351742, -0.9401999711990356, 1.9349000453948975, 0.010099999606609344, -0.9429000020027161, 3.177999973297119, 0.015200000256299973, 1.2050000429153442, 1.9404000043869019, -0.02669999934732914, 3.355799913406372, -0.5418000221252441, -0.05730000138282776, 3.3601999282836914, -3.8118999004364014, 1.2466000318527222, 0.5214999914169312, -2.217600107192993, 1.8125, 0.03009999915957451, -3.731600046157837, 2.338099956512451, 2.5713999271392822, -2.069700002670288, 1.850000023841858, 2.893899917602539, -0.2468000054359436, 3.5078001022338867, 3.5497000217437744, -1.0091999769210815, 3.962899923324585, -0.6589999794960022, 1.434000015258789, 4.037499904632568, -1.0918999910354614, 3.035399913787842, 3.8534998893737793, 0.7950000166893005, 2.194999933242798, 3.5980000495910645, 3.1159000396728516, -2.4723000526428223, -2.0223000049591064, 1.725600004196167, -3.9783999919891357, -1.0710999965667725, 1.486799955368042, -2.6661999225616455, 5.686299800872803, 1.3358999490737915, -4.08489990234375, 4.682000160217285, 1.7914999723434448 ]

[ 1, 19, 1, 1, 2, 2, 1, 6, 1, 2, 20, 1, 2, 3, 1, 3, 21, 1, 3, 4, 2, 4, 5, 1, 4, 22, 1, 5, 6, 2, 5, 23, 1, 6, 7, 1, 7, 8, 1, 7, 17, 2, 8, 25, 1, 8, 24, 1, 8, 9, 1, 9, 10, 1, 9, 26, 1, 9, 27, 1, 10, 11, 1, 10, 18, 2, 11, 13, 2, 11, 12, 1, 12, 16, 2, 12, 28, 1, 13, 29, 1, 13, 14, 1, 14, 30, 1, 14, 15, 2, 15, 31, 1, 15, 16, 1, 16, 32, 1, 17, 34, 1, 17, 33, 1, 18, 35, 1, 18, 36, 1 ]

284.512

null

NIST

kJ/mol

null

245.550592

kJ/mol

MOPAC_349/PM7_reference

2,6,6-Trimethyl-2-cyclohexen-1-one

349

0

1

CC1=CCCC(C1=O)(C)C

3.1.0

CC1=CCCC(C)(C)C1=O

2024.03.5

CC1=CCCC(C)(C)C1=O

20240905

[ "PM7" ]

2,6,6-Trimethyl-2-cyclohexen-1-one H=-55.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5378999710083008, 0, 0, 2.118499994277954, 0, 1.4194999933242798, 1.485200047492981, 1.0341999530792236, 2.2867000102996826, 0.28459998965263367, 1.569200038909912, 2.031599998474121, -0.511900007724762, 1.1691999435424805, 0.8434000015258789, -0.5095999836921692, 0.15320000052452087, -1.4362000226974487, -0.5694000124931335, -1.2805999517440796, 0.6223000288009644, -1.5434000492095947, 1.7302000522613525, 0.5630000233650208, -0.35190001130104065, 2.5964999198913574, 2.8965001106262207, 1.912500023841858, -0.8740000128746033, -0.5644999742507935, 1.9063999652862549, 0.890500009059906, -0.5479000210762024, 1.9859000444412231, -1.0019999742507935, 1.8847999572753906, 3.2167999744415283, 0.15219999849796295, 1.37090003490448, 2.065000057220459, 1.3255000114440918, 3.162400007247925, -1.6045000553131104, 0.25679999589920044, -1.455899953842163, -0.10599999874830246, 1.0536999702453613, -1.9134999513626099, -0.24130000174045563, -0.7085999846458435, -2.0541000366210938, -1.6668000221252441, -1.281599998474121, 0.5881999731063843, -0.27489998936653137, -1.3889000415802002, 1.6723999977111816, -0.22259999811649323, -2.1698999404907227, 0.08550000190734863, -0.5669999718666077, 3.5144999027252197, 2.3236000537872314, -1.3243000507354736, 2.245800018310547, 3.2792000770568848, 0.2628999948501587, 2.8796000480651855, 3.7585999965667725 ]

[ 1, 7, 1, 1, 2, 1, 1, 8, 1, 1, 6, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 5, 2, 4, 15, 1, 5, 6, 1, 5, 10, 1, 6, 9, 2, 7, 18, 1, 7, 17, 1, 7, 16, 1, 8, 21, 1, 8, 19, 1, 8, 20, 1, 10, 22, 1, 10, 23, 1, 10, 24, 1 ]

-232.6304

null

NIST

kJ/mol

null

-225.044808

kJ/mol

MOPAC_350/PM7_reference

2,6-Diisopropylphenol

350

0

1

CC(c1cccc(c1O)C(C)C)C

3.1.0

CC(C)c1cccc(C(C)C)c1O

2024.03.5

CC(C)C1=C(C(=CC=C1)C(C)C)O

20240905

[ "PM7" ]

2,6-Diisopropylphenol H=-60.73 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.11670000106096268, -0.07660000026226044, 0.1582999974489212, 0.75, 0.16200000047683716, -1.219499945640564, 1.426800012588501, 1.503100037574768, -1.274999976158142, 1.1842000484466553, 2.3770999908447266, -2.348900079727173, 1.7969000339508057, 3.6312999725341797, -2.451200008392334, 1.569599986076355, 4.571899890899658, -3.6024999618530273, 0.09099999815225601, 4.963200092315674, -3.729300022125244, 2.109100103378296, 3.9670000076293945, -4.906300067901611, 1.7698999643325806, -0.9387000203132629, -1.5465999841690063, 2.3217999935150146, 1.9113999605178833, -0.29109999537467957, 2.9428999423980713, 3.1577000617980957, -0.36660000681877136, 2.6772000789642334, 4.008600234985352, -1.433899998664856, 0.3142000138759613, 1.8985999822616577, -3.27839994430542, -0.545199990272522, 0.7523000240325928, 0.43309998512268066, 0.8723999857902527, -0.17080000042915344, 0.9442999958992004, -0.47870001196861267, -0.9957000017166138, 0.16179999709129333, -0.06849999725818634, 0.12200000137090683, -1.9869999885559082, 2.14490008354187, 5.519000053405762, -3.411799907684326, -0.5496000051498413, 4.126800060272217, -4.030200004577637, -0.2971000075340271, 5.335899829864502, -2.77239990234375, -0.0421999990940094, 5.757199764251709, -4.472599983215332, 1.63100004196167, 3.0164999961853027, -5.163899898529053, 3.1849000453948975, 3.76419997215271, -4.8221001625061035, 1.9668999910354614, 4.651199817657471, -5.74970006942749, 2.591399908065796, -0.9556000232696533, -0.823199987411499, 2.2095000743865967, -0.7809000015258789, -2.538800001144409, 1.2972999811172485, -1.9258999824523926, -1.5435999631881714, 2.5408999919891357, 1.249500036239624, 0.545799970626831, 3.639400005340576, 3.4623000621795654, 0.41040000319480896, 3.1654999256134033, 4.981299877166748, -1.4778000116348267, 0.14980000257492065, 2.5492000579833984, -4.009799957275391 ]

[ 1, 2, 1, 1, 16, 1, 1, 14, 1, 1, 15, 1, 2, 17, 1, 2, 9, 1, 2, 3, 1, 3, 4, 2, 3, 10, 1, 4, 13, 1, 4, 5, 1, 5, 6, 1, 5, 12, 2, 6, 8, 1, 6, 7, 1, 6, 18, 1, 7, 21, 1, 7, 19, 1, 7, 20, 1, 8, 24, 1, 8, 22, 1, 8, 23, 1, 9, 26, 1, 9, 27, 1, 9, 25, 1, 10, 11, 2, 10, 28, 1, 11, 12, 1, 11, 29, 1, 12, 30, 1, 13, 31, 1 ]

-254.09432

null

NIST

kJ/mol

null

-249.299456

kJ/mol

MOPAC_351/PM7_reference

2,6-Dimethyl phenol

351

0

1

Cc1cccc(c1O)C

3.1.0

Cc1cccc(C)c1O

2024.03.5

CC1=C(C(=CC=C1)C)O

20240905

[ "PM7" ]

2,6-Dimethyl phenol H=-38.68 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.489300012588501, 0, 0, 2.184000015258789, 0, 1.2136000394821167, 3.5739998817443848, -0.0005000000237487257, 1.2340999841690063, 4.299200057983398, -0.0010000000474974513, 0.04039999842643738, 3.6403000354766846, -0.0008999999845400453, -1.1842000484466553, 2.2339999675750732, 0.0005000000237487257, -1.1816999912261963, 4.371300220489502, -0.0015999999595806003, -2.478800058364868, 1.670699954032898, 0.000699999975040555, -2.4212000370025635, -0.3968999981880188, -0.8855000138282776, 0.521399974822998, -0.39640000462532043, 0.8870999813079834, 0.5192999839782715, -0.4426000118255615, 0, -1.0049999952316284, 1.6269999742507935, 0.00019999999494757503, 2.1487998962402344, 4.102200031280518, -0.0003000000142492354, 2.184499979019165, 5.387199878692627, -0.00139999995008111, 0.0697999969124794, 4.107800006866455, -0.8870999813079834, -3.0801000595092773, 4.0971999168396, 0.8756999969482422, -3.0873000621795654, 5.4608001708984375, 0.005400000140070915, -2.3557000160217285, 0.6818000078201294, 0.000699999975040555, -2.3763999938964844 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 13, 1, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 15, 1, 6, 8, 1, 6, 7, 1, 7, 9, 1, 8, 17, 1, 8, 16, 1, 8, 18, 1, 9, 19, 1 ]

-161.83712

null

NIST

kJ/mol

null

-163.912384

kJ/mol

MOPAC_352/PM7_reference

2,6-Dimethyl quinoline

352

0

1

Cc1ccc2c(c1)ccc(n2)C

3.1.0

Cc1ccc2nc(C)ccc2c1

2024.03.5

CC1=CC2=C(C=C1)N=C(C)C=C2

20240905

[ "PM7" ]

2,6-Dimethyl quinoline H=28.90 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3681000471115112, 0, 0, 2.097399950027466, 0, 1.2226999998092651, 1.4321000576019287, -0.00039999998989515007, 2.4245998859405518, 0.014600000344216824, -0.0006000000284984708, 2.45770001411438, -0.7071999907493591, -0.00039999998989515007, 1.2390999794006348, -2.081899881362915, -0.00009999999747378752, 1.2049000263214111, -2.7495999336242676, 0, 2.347899913787842, -2.0975000858306885, -0.0007999999797903001, 3.623800039291382, -0.7300999760627747, -0.00139999995008111, 3.6702001094818115, -4.241600036621094, 0.00139999995008111, 2.2820000648498535, 3.5868000984191895, 0.0010000000474974513, 1.1617000102996826, -0.5803999900817871, 0, -0.9235000014305115, 1.9222999811172485, 0, -0.9377999901771545, 1.9754999876022339, -0.0005000000237487257, 3.367300033569336, -2.7026000022888184, -0.0008999999845400453, 4.525000095367432, -0.19429999589920044, -0.002099999925121665, 4.61899995803833, -4.664100170135498, -0.8816999793052673, 2.781599998474121, -4.660799980163574, 0.8967000246047974, 2.762500047683716, -4.604599952697754, -0.008999999612569809, 1.23989999294281, 3.9647998809814453, -0.8809000253677368, 0.6230999827384949, 3.9635000228881836, 0.890999972820282, 0.6355999708175659, 4.053800106048584, -0.005799999926239252, 2.155600070953369 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 11, 20, 1, 11, 19, 1, 11, 18, 1, 12, 21, 1, 12, 22, 1, 12, 23, 1 ]

120.9176

null

NIST

kJ/mol

null

125.612048

kJ/mol

MOPAC_353/PM7_reference

2,6-Dimethyl-4-heptanone

353

0

1

CC(CC(=O)CC(C)C)C

3.1.0

CC(C)CC(=O)CC(C)C

2024.03.5

CC(C)CC(=O)CC(C)C

20240905

[ "PM7" ]

2,6-Dimethyl-4-heptanone H=-85.49 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.295199990272522, 0.4487000107765198, -0.22210000455379486, 1.2841999530792236, -0.24160000681877136, 0.7232999801635742, 2.071000099182129, 0.8019000291824341, 1.5389000177383423, 1.138100028038025, 1.5505000352859497, 2.4590001106262207, 1.1172000169754028, 3.05679988861084, 2.3601999282836914, 1.4407999515533447, 3.6800999641418457, 3.731300115585327, 2.881200075149536, 3.3552000522613525, 4.14139986038208, 1.2379000186920166, 5.1981000900268555, 3.669800043106079, 2.260499954223633, -1.113700032234192, -0.0731000006198883, 0.4350000023841858, 0.9660000205039978, 3.245500087738037, 0.7997000217437744, 1.1347999572753906, -0.909500002861023, -0.4535999894142151, 1.0226000547409058, 0.3359000086784363, -0.2459000051021576, -0.2854999899864197, -0.829800009727478, 0.7128000259399414, -0.8891000151634216, 1.436400055885315, 2.841200113296509, 0.2915000021457672, 2.154099941253662, 2.624000072479248, 1.4783999919891357, 0.8644000291824341, 1.8158999681472778, 3.434999942779541, 1.593999981880188, 0.10599999874830246, 3.375699996948242, 2.0325000286102295, 0.7401000261306763, 3.247999906539917, 4.490799903869629, 3.026900053024292, 2.2753000259399414, 4.258699893951416, 3.604300022125244, 3.7144999504089355, 3.4024999141693115, 3.1328999996185303, 3.8213999271392822, 5.1006999015808105, 1.8902000188827515, 5.663899898529053, 2.924099922180176, 0.20399999618530273, 5.454899787902832, 3.4161999225616455, 1.4622000455856323, 5.66379976272583, 4.636099815368652, 2.8613998889923096, -0.5174000263214111, -0.7681000232696533, 2.950700044631958, -1.648900032043457, 0.5878000259399414, 1.7252000570297241, -1.86489999294281, -0.6643000245094299 ]

[ 1, 11, 1, 1, 13, 1, 1, 12, 1, 1, 2, 1, 2, 9, 1, 2, 14, 1, 2, 3, 1, 3, 16, 1, 3, 15, 1, 3, 4, 1, 4, 5, 1, 4, 10, 2, 5, 17, 1, 5, 18, 1, 5, 6, 1, 6, 8, 1, 6, 7, 1, 6, 19, 1, 7, 21, 1, 7, 20, 1, 7, 22, 1, 8, 23, 1, 8, 24, 1, 8, 25, 1, 9, 26, 1, 9, 28, 1, 9, 27, 1 ]

-357.69016

null

NIST

kJ/mol

null

-357.434936

kJ/mol

MOPAC_354/PM7_reference

2,6-Dimethylbenzoic acid

354

0

1

OC(=O)c1c(C)cccc1C

3.1.0

Cc1cccc(C)c1C(=O)O

2024.03.5

CC1=C(C(=CC=C1)C)C(=O)O

20240905

[ "PM7" ]

2,6-Dimethylbenzoic acid H=-81.64 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0010999999940395355, 0.0006000000284984708, -0.002199999988079071, 1.3970999717712402, 0.01720000058412552, -0.042100001126527786, 2.061500072479248, 1.246000051498413, -0.046300001442432404, 1.3343000411987305, 2.4326000213623047, -0.005200000014156103, -0.05770000070333481, 2.40939998626709, 0.03920000046491623, -0.7372999787330627, 1.1897000074386597, 0.04179999977350235, -0.7152000069618225, -1.2867000102996826, -0.031300000846385956, -0.7991999983787537, -1.8214000463485718, 1.2175999879837036, -1.1955000162124634, -1.8652000427246094, -0.9704999923706055, 2.1673998832702637, -1.256700038909912, -0.08699999749660492, -2.225399971008301, 1.1550999879837036, 0.0917000025510788, 3.147900104522705, 1.2754000425338745, -0.08110000193119049, 1.8587000370025635, 3.388000011444092, -0.007799999788403511, -0.6154000163078308, 3.3422999382019043, 0.07199999690055847, -1.2828999757766724, -2.683799982070923, 1.2438000440597534, 1.9208999872207642, -1.844599962234497, -0.9861000180244446, 3.254300117492676, -1.0983999967575073, -0.09700000286102295, 1.9438999891281128, -1.8909000158309937, 0.7870000004768372, -2.644700050354004, 0.5669999718666077, -0.7422000169754028, -2.5827999114990234, 0.692300021648407, 1.0254000425338745, -2.6774001121520996, 2.1542999744415283, 0.03530000150203705 ]

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 13, 1, 4, 5, 1, 5, 6, 2, 5, 14, 1, 6, 11, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 10, 16, 1, 10, 17, 1, 10, 18, 1, 11, 19, 1, 11, 21, 1, 11, 20, 1 ]

-341.58176

null

NIST

kJ/mol

null

-352.949688

kJ/mol

MOPAC_355/PM7_reference

2,6-Dimethylbenzonitrile

355

0

1

N#Cc1c(C)cccc1C

3.1.0

Cc1cccc(C)c1C#N

2024.03.5

CC1=C(C#N)C(=CC=C1)C

20240905

[ "PM7" ]

2,6-Dimethylbenzonitrile H=34.94 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4889999628067017, 0, 0, 2.1659998893737793, 0, 1.2232999801635742, 3.5564000606536865, -0.0010999999940395355, 1.2561999559402466, 4.291399955749512, -0.0024999999441206455, 0.07199999690055847, 3.635999917984009, -0.002300000051036477, -1.1581000089645386, 2.229099988937378, -0.0005000000237487257, -1.1916999816894531, 4.41379976272583, -0.004000000189989805, -2.427299976348877, 1.568600058555603, -0.00039999998989515007, -2.4475998878479004, 1.035599946975708, -0.00019999999494757503, -3.476300001144409, -0.398499995470047, -0.8876000046730042, 0.5167999863624573, -0.3986999988555908, 0.8845999836921692, 0.5217000246047974, -0.4440999925136566, 0.0026000000070780516, -1.006100058555603, 1.5997999906539917, 0.0007999999797903001, 2.1526999473571777, 4.076000213623047, -0.0007999999797903001, 2.2149999141693115, 5.378799915313721, -0.003800000064074993, 0.10999999940395355, 4.1803998947143555, -0.8884000182151794, -3.042799949645996, 4.182199954986572, 0.8799999952316284, -3.0439000129699707, 5.50029993057251, -0.005200000014156103, -2.264899969100952 ]

[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 14, 1, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 16, 1, 6, 8, 1, 6, 7, 1, 7, 9, 1, 8, 18, 1, 8, 17, 1, 8, 19, 1, 9, 10, 3 ]

146.18896

null

NIST

kJ/mol

null

139.360672

kJ/mol

MOPAC_356/PM7_reference

2,6-Dimethylnitrobenzene

356

0

1

O=N(=O)c1c(C)cccc1C

3.1.0

Cc1cccc(C)c1[N+2](=O)=O

2024.03.5

CC1=C(C(=CC=C1)C)N(=O)=O

20240905

[ "PM7" ]

2,6-Dimethylnitrobenzene H=2.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 1, 7, 8, 8, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "N", "O", "O", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3903000354766846, 0, 0, 2.1047000885009766, 0, 1.2009999752044678, 1.3937000036239624, 0.0020000000949949026, 2.4198999404907227, -0.017400000244379044, 0.000699999975040555, 2.4235000610351562, -0.6976000070571899, 0.0003000000142492354, 1.2027000188827515, -0.5450000166893005, -0.00039999998989515007, -0.9452999830245972, 2.117000102996826, 0.005499999970197678, 3.6761999130249023, 1.48989999294281, 0.003599999938160181, 4.7256999015808105, 3.3394999504089355, 0.01080000028014183, 3.6610000133514404, 1.9278000593185425, -0.0005000000237487257, -0.9470999836921692, 3.5885000228881836, -0.001500000013038516, 1.1217000484466553, -0.8306999802589417, 0.0005000000237487257, 3.6670000553131104, -1.7867000102996826, -0.0006000000284984708, 1.1924999952316284, 4.025899887084961, 0.8823000192642212, 1.621500015258789, 3.967600107192993, -0.008100000210106373, 0.09120000153779984, 4.0258002281188965, -0.8787000179290771, 1.6328999996185303, -0.6137999892234802, 0.8830000162124634, 4.297100067138672, -0.6104999780654907, -0.8774999976158142, 4.301400184631348, -1.9122999906539917, -0.001500000013038516, 3.4786999225616455 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 8, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 8, 10, 2, 8, 9, 2, 12, 16, 1, 12, 15, 1, 12, 17, 1, 13, 20, 1, 13, 18, 1, 13, 19, 1 ]

8.7864

null

NIST

kJ/mol

null

1.991584

kJ/mol

MOPAC_357/PM7_reference

2,6-Dimethylpyridine

357

0

1

Cc1cccc(n1)C

3.1.0

Cc1cccc(C)n1

2024.03.5

CC1=NC(=CC=C1)C

20240905

[ "PM7" ]

2,6-Dimethylpyridine H=13.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.492900013923645, 0, 0, 2.218899965286255, 0, 1.2026000022888184, 3.609499931335449, 0.0010000000474974513, 1.1395000219345093, 4.241700172424316, 0.002199999988079071, -0.10050000250339508, 3.4470999240875244, 0.0019000000320374966, -1.2588000297546387, 4.064899921417236, 0.003800000064074993, -2.6178998947143555, 2.0987000465393066, 0.0008999999845400453, -1.2058000564575195, -0.399399995803833, -0.885699987411499, 0.5142999887466431, -0.39890000224113464, 0.892300009727478, 0.5031999945640564, -0.40880000591278076, -0.006300000008195639, -1.024999976158142, 1.7021000385284424, -0.0007999999797903001, 2.1554999351501465, 4.199399948120117, 0.0010999999940395355, 2.055999994277954, 5.3231000900268555, 0.0032999999821186066, -0.17730000615119934, 4.7032999992370605, -0.8784000277519226, -2.7678000926971436, 3.3008999824523926, -0.007300000172108412, -3.414099931716919, 4.682700157165527, 0.8996999859809875, -2.773699998855591 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 8, 2, 2, 3, 1, 3, 4, 2, 3, 12, 1, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 7, 1, 6, 8, 1, 7, 16, 1, 7, 17, 1, 7, 15, 1 ]

56.14928

null

NIST

kJ/mol

null

48.777072

kJ/mol

MOPAC_358/PM7_reference

2,6-Diphenyl-1,6-heptadiene

358

0

1

C=C(c1ccccc1)CCCC(=C)c1ccccc1

3.1.0

C=C(CCCC(=C)c1ccccc1)c1ccccc1

2024.03.5

C=C(CCCC(=C)C1=CC=CC=C1)C2=CC=CC=C2

20240905

[ "PM7" ]

2,6-Diphenyl-1,6-heptadiene H=61.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 1.392899990081787, 0, 0, 2.092099905014038, 0, 1.2059999704360962, 1.3975000381469727, 0.0003000000142492354, 2.414599895477295, 0.004800000227987766, 0.002300000051036477, 2.4196999073028564, -0.6942999958992004, 0.0031999999191612005, 1.2111999988555908, -2.169800043106079, 0.01720000058412552, 1.215499997138977, -2.746500015258789, 1.3969999551773071, 1.1268999576568604, -4.765399932861328, 2.8945000171661377, 1.2482000589370728, -6.247799873352051, 3.033099889755249, 1.4158999919891357, -6.745699882507324, 4.385499954223633, 1.0994000434875488, -7.238900184631348, 4.664100170135498, -0.17659999430179596, -6.714900016784668, 5.385799884796143, 2.0727999210357666, -7.177599906921387, 6.663700103759766, 1.767799973487854, -7.6691999435424805, 6.943600177764893, 0.49380001425743103, -7.699900150299072, 5.943600177764893, -0.47699999809265137, -2.8642001152038574, -1.1191999912261963, 1.2869999408721924, -7.083799839019775, 2.0734000205993652, 1.8145999908447266, -0.548799991607666, -0.004999999888241291, -0.9394999742507935, 1.9354000091552734, -0.0017000000225380063, -0.9434000253677368, 3.179800033569336, -0.0006000000284984708, 1.2037999629974365, 1.94350004196167, -0.0015999999595806003, 3.3559999465942383, -0.5414000153541565, 0.0008999999845400453, 3.36080002784729, -2.2493999004364014, 2.0515999794006348, 1.8759000301361084, -2.483799934387207, 1.833799958229065, 0.13840000331401825, -4.258200168609619, 3.513000011444092, 2.0209999084472656, -4.463600158691406, 3.33870005607605, 0.274399995803833, -7.263500213623047, 3.880199909210205, -0.9311000108718872, -6.333499908447266, 5.163300037384033, 3.0673000812530518, -7.1554999351501465, 7.4440999031066895, 2.525899887084961, -8.029800415039062, 7.942200183868408, 0.2574999928474426, -8.085200309753418, 6.162099838256836, -1.4709999561309814, -2.397200107574463, -2.0906999111175537, 1.3449000120162964, -3.939500093460083, -1.177299976348877, 1.2926000356674194, -8.146400451660156, 2.2279999256134033, 1.9249000549316406, -6.784800052642822, 1.069100022315979, 2.0629000663757324, -4.265399932861328, 1.4478000402450562, 1.329699993133545, -4.773799896240234, 0.8310999870300293, 0.5634999871253967, -4.527299880981445, 1.007599949836731, 2.311300039291382 ]

[ 1, 19, 1, 1, 2, 2, 1, 6, 1, 2, 20, 1, 2, 3, 1, 3, 21, 1, 3, 4, 2, 4, 5, 1, 4, 22, 1, 5, 6, 2, 5, 23, 1, 6, 7, 1, 7, 8, 1, 7, 17, 2, 8, 25, 1, 8, 37, 1, 8, 24, 1, 9, 27, 1, 9, 37, 1, 9, 10, 1, 9, 26, 1, 10, 11, 1, 10, 18, 2, 11, 12, 2, 11, 13, 1, 12, 28, 1, 12, 16, 1, 13, 14, 2, 13, 29, 1, 14, 15, 1, 14, 30, 1, 15, 16, 2, 15, 31, 1, 16, 32, 1, 17, 34, 1, 17, 33, 1, 18, 35, 1, 18, 36, 1, 37, 38, 1, 37, 39, 1 ]

258.9896

null

NIST

kJ/mol

null

243.902096

kJ/mol

MOPAC_359/PM7_reference

2,7-Dimethyl quinoline

359

0

1

Cc1ccc2c(c1)nc(cc2)C

3.1.0

Cc1ccc2ccc(C)nc2c1

2024.03.5

CC1=CC2=C(C=C1)C=CC(=N2)C

20240905

[ "PM7" ]

2,7-Dimethyl quinoline H=29.11 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3725999593734741, 0, 0, 2.0899999141693115, 0, 1.2294000387191772, 1.4250999689102173, -0.00039999998989515007, 2.4270999431610107, 0.006599999964237213, -0.0006000000284984708, 2.4598000049591064, -0.7081000208854675, 0, 1.2352999448776245, -2.0838000774383545, 0.00019999999494757503, 1.1993000507354736, -2.7546000480651855, -0.0003000000142492354, 2.3408000469207764, -2.1085000038146973, -0.0017999999690800905, 3.6191999912261963, -0.7408000230789185, -0.002199999988079071, 3.6689999103546143, -4.246399879455566, 0.0015999999595806003, 2.267199993133545, 2.1440999507904053, -0.00019999999494757503, -1.2753000259399414, -0.580299973487854, -0.00039999998989515007, -0.9223999977111816, 1.9708000421524048, -0.0006000000284984708, 3.369999885559082, -2.71589994430542, -0.0026000000070780516, 4.518199920654297, -0.20800000429153442, -0.003599999938160181, 4.619699954986572, -4.671500205993652, -0.8813999891281128, 2.7648000717163086, -4.667500019073486, 0.8970000147819519, 2.7458999156951904, -4.603899955749512, -0.00839999970048666, 1.223099946975708, 2.7915000915527344, 0.8863000273704529, -1.350000023841858, 2.7929000854492188, -0.8858000040054321, -1.3492000102996826, 1.4967000484466553, -0.0012000000569969416, -2.1631999015808105, 3.177799940109253, 0.00039999998989515007, 1.1979000568389893 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 23, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 15, 1, 10, 16, 1, 11, 19, 1, 11, 18, 1, 11, 17, 1, 12, 22, 1, 12, 20, 1, 12, 21, 1 ]

121.79624

null

NIST

kJ/mol

null

124.632992

kJ/mol

MOPAC_360/PM7_reference

2,7-Dimethylphenanthrene

360

0

1

Cc1ccc2c(c1)ccc1c2ccc(c1)C

3.1.0

Cc1ccc2c(ccc3cc(C)ccc32)c1

2024.03.5

CC1=CC2=C(C=C1)C3=CC=C(C)C=C3C=C2

20240905

[ "PM7" ]

2,7-Dimethylphenanthrene H=34.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.010900000110268593, -0.011900000274181366, -0.00019999999494757503, 1.3878999948501587, 0.01679999940097332, -0.0012000000569969416, 2.07669997215271, 1.2483999729156494, -0.02410000003874302, 1.3602999448776245, 2.4282000064849854, -0.04580000042915344, -0.051500000059604645, 2.410399913787842, -0.04490000009536743, -0.7423999905586243, 1.1837999820709229, -0.02239999920129776, -2.1886000633239746, 1.1842999458312988, -0.02199999988079071, -2.878700017929077, 2.411400079727173, -0.045099999755620956, -2.1424999237060547, 3.6466000080108643, -0.06780000030994415, -0.7868000268936157, 3.6461000442504883, -0.06790000200271606, -4.29040002822876, 2.430299997329712, -0.045499999076128006, -5.007500171661377, 1.2509000301361084, -0.023900000378489494, -4.3196001052856445, 0.018799999728798866, -0.0006000000284984708, -2.942699909210205, -0.010900000110268593, 0.00019999999494757503, -0.5055999755859375, -0.9710999727249146, 0.017500000074505806, 1.9573999643325806, -0.9103999733924866, 0.015799999237060547, 3.5673999786376953, 1.2444000244140625, -0.025100000202655792, 1.8743000030517578, 3.3864998817443848, -0.06350000202655792, -2.7084999084472656, 4.577000141143799, -0.08510000258684158, -0.22020000219345093, 4.576099872589111, -0.08510000258684158, -4.803899765014648, 3.3889000415802, -0.06350000202655792, -6.498199939727783, 1.2481000423431396, -0.02449999935925007, -4.889900207519531, -0.907800018787384, 0.016699999570846558, -2.4268999099731445, -0.9704999923706055, 0.018300000578165054, 3.997499942779541, 2.2548000812530518, -0.03849999979138374, 3.963399887084961, 0.7146999835968018, -0.9039999842643738, 3.964900016784668, 0.7378000020980835, 0.8669000267982483, -6.927499771118164, 2.2585999965667725, -0.04639999940991402, -6.895699977874756, 0.7494000196456909, 0.8719000220298767, -6.894999980926514, 0.7113000154495239, -0.8986999988555908 ]

[ 1, 6, 2, 1, 2, 1, 1, 15, 1, 2, 3, 2, 2, 16, 1, 3, 4, 1, 3, 17, 1, 4, 18, 1, 4, 5, 2, 5, 10, 1, 5, 6, 1, 6, 7, 1, 7, 8, 2, 7, 14, 1, 8, 9, 1, 8, 11, 1, 9, 19, 1, 9, 10, 2, 10, 20, 1, 11, 21, 1, 11, 12, 2, 12, 22, 1, 12, 13, 1, 13, 14, 2, 13, 23, 1, 14, 24, 1, 17, 26, 1, 17, 25, 1, 17, 27, 1, 22, 30, 1, 22, 28, 1, 22, 29, 1 ]

143.0928

null

NIST

kJ/mol

null

146.389792

kJ/mol

MOPAC_361/PM7_reference

2-(1,1-Dimethylethoxy)-butane

361

0

1

CCC(OC(C)(C)C)C

3.1.0

CCC(C)OC(C)(C)C

2024.03.5

CCC(C)OC(C)(C)C

20240905

[ "PM7" ]

2-(1,1-Dimethylethoxy)-butane HR=NIST H=-90.82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5261000394821167, 0, 0, 2.094899892807007, 0, 1.4323999881744385, 2.1921000480651855, -1.371399998664856, 1.7841999530792236, 1.7525999546051025, -1.781599998474121, 3.0683000087738037, 2.47379994392395, -1.0211000442504883, 4.187300205230713, 0.2313999980688095, -1.6267000436782837, 3.1903998851776123, 2.1531999111175537, -3.266700029373169, 3.0713999271392822, 3.518199920654297, 0.5720999836921692, 1.4526000022888184, -0.40610000491142273, 0.8902000188827515, 0.4912000000476837, -0.39149999618530273, -0.8801000118255615, 0.5260000228881836, -0.39739999175071716, -0.02590000070631504, -1.0206999778747559, 1.906599998474121, 0.8723000288009644, -0.5605999827384949, 1.9057999849319458, -0.8967000246047974, -0.5318999886512756, 1.434399962425232, 0.552299976348877, 2.130000114440918, 3.5604000091552734, -1.0780999660491943, 4.053199768066406, 2.1960999965667725, 0.03660000115633011, 4.206600189208984, 2.234999895095825, -1.4448000192642212, 5.167600154876709, -0.07020000368356705, -0.5756000280380249, 3.209399938583374, -0.2700999975204468, -2.099100112915039, 2.336899995803833, -0.14399999380111694, -2.098400115966797, 4.10290002822876, 1.643399953842163, -3.806999921798706, 2.265199899673462, 3.2304999828338623, -3.3759000301361084, 2.8986001014709473, 1.9026000499725342, -3.7435998916625977, 4.021500110626221, 3.9423999786376953, 0.5388000011444092, 2.4611001014709473, 4.179699897766113, -0.02070000022649765, 0.808899998664856, 3.539799928665161, 1.6087000370025635, 1.1068999767303467 ]

[ 1, 12, 1, 1, 2, 1, 1, 10, 1, 1, 11, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 9, 1, 3, 4, 1, 3, 15, 1, 4, 5, 1, 5, 8, 1, 5, 7, 1, 5, 6, 1, 6, 16, 1, 6, 17, 1, 6, 18, 1, 7, 20, 1, 7, 19, 1, 7, 21, 1, 8, 22, 1, 8, 23, 1, 8, 24, 1, 9, 26, 1, 9, 27, 1, 9, 25, 1 ]

-379.99088

null

NIST

kJ/mol

null

-369.832128

kJ/mol

MOPAC_362/PM7_reference

2-(Diacetoxymethyl)-5-nitrofuran

362

0

1

CC(=O)OC(c1ccc(o1)N(=O)=O)OC(=O)C

3.1.0

CC(=O)OC(OC(C)=O)c1ccc([N+2](=O)=O)o1

2024.03.5

CC(=O)OC(C1=CC=C(N(=O)=O)O1)OC(=O)C

20240905

[ "PM7" ]

2-(Diacetoxymethyl)-5-nitrofuran H=-184.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 8, 6, 6, 6, 6, 6, 8, 6, 6, 8, 8, 6, 8, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "O", "C", "C", "O", "O", "C", "O", "C", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3877999782562256, 0, 0, 1.894700050354004, 0, 1.2811000347137451, 0.757099986076355, 0.0010999999940395355, 2.147900104522705, -0.3499999940395355, 0.0019000000320374966, 1.329300045967102, -1.816499948501587, -0.00430000014603138, 1.5901999473571777, -2.3652000427246094, -1.0384000539779663, 0.8140000104904175, -3.3501999378204346, -1.8243000507354736, 1.3873000144958496, -4.0482001304626465, -2.567500114440918, 0.3116999864578247, -3.492000102996826, -1.8667000532150269, 2.5759999752044678, -2.273900032043457, 1.235700011253357, 1.0652999877929688, -3.5992000102996826, 1.3907999992370605, 0.7797999978065491, -4.418300151824951, 0.5460000038146973, 1.0195000171661377, -3.8015999794006348, 2.7300000190734863, 0.16529999673366547, 2.0037999153137207, 0.003100000089034438, -1.2879999876022339, 1.292099952697754, 0.009999999776482582, -2.2762999534606934, 3.2256999015808105, 0.00009999999747378752, -1.3142000436782837, 2.9289000034332275, -0.0012000000569969416, 1.5784000158309937, 0.7850000262260437, -0.00009999999747378752, 3.2200000286102295, -2.097899913787842, -0.0674000009894371, 2.6686999797821045, -4.2972002029418945, -3.591599941253662, 0.6316999793052673, -3.456199884414673, -2.6287999153137207, -0.6172999739646912, -4.994800090789795, -2.053299903869629, 0.05790000036358833, -2.8856000900268555, 3.343899965286255, 0.16140000522136688, -4.130799770355225, 2.6250998973846436, -0.8828999996185303, -4.585000038146973, 3.2899999618530273, 0.7017999887466431 ]

[ 1, 2, 1, 1, 5, 1, 2, 15, 1, 2, 3, 2, 3, 18, 1, 3, 4, 1, 4, 5, 2, 4, 19, 1, 5, 6, 1, 6, 7, 1, 6, 11, 1, 6, 20, 1, 7, 8, 1, 8, 9, 1, 8, 10, 2, 9, 22, 1, 9, 23, 1, 9, 21, 1, 11, 12, 1, 12, 14, 1, 12, 13, 2, 14, 25, 1, 14, 24, 1, 14, 26, 1, 15, 16, 2, 15, 17, 2 ]

-771.5296

null

NIST

kJ/mol

null

-768.278632

kJ/mol

MOPAC_363/PM7_reference

2-(Diethylamino)-1-phenylethanone

363

0

1

CCN(CC(=O)c1ccccc1)CC

3.1.0

CCN(CC)CC(=O)c1ccccc1

2024.03.5

CCN(CC)CC(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

2-(Diethylamino)-1-phenylethanone H=-23.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5307999849319458, 0, 0, 2.1250998973846436, 0, 1.0498000383377075, 2.240600109100342, 0.10180000215768814, -1.2975000143051147, 3.0343000888824463, 1.225000023841858, -1.535099983215332, 3.7056000232696533, 1.3490999937057495, -2.749000072479248, 3.5961999893188477, 0.34700000286102295, -3.712899923324585, 2.8178000450134277, -0.7817000150680542, -3.46370005607605, 2.1370999813079834, -0.906000018119812, -2.2539000511169434, -0.4722999930381775, -1.1533000469207764, -0.7903000116348267, -0.8198999762535095, -2.3092000484466553, 0.07769999653100967, 0.43939998745918274, -2.8587000370025635, 0.7554000020027161, -1.6128000020980835, -0.7922999858856201, -1.6721999645233154, -1.1227999925613403, 0.08619999885559082, -2.829400062561035, -0.3653999865055084, -0.010999999940395355, 1.0520999431610107, -0.3425000011920929, 0.965499997138977, -0.4341000020503998, 3.132499933242798, 1.9955999851226807, -0.7709000110626221, 4.320099830627441, 2.225399971008301, -2.942500114440918, 4.123499870300293, 0.44519999623298645, -4.659599781036377, 2.739300012588501, -1.5669000148773193, -4.212100028991699, 1.5144000053405762, -1.7832000255584717, -2.055500030517578, -1.5865000486373901, -2.0562000274658203, 0.840499997138977, -1.25600004196167, -3.101099967956543, -0.5724999904632568, 1.249400019645691, -3.005000114440918, 0.02889999933540821, 0.8241000175476074, -2.176100015640259, 1.524899959564209, 0.2402999997138977, -3.822000026702881, 1.2343000173568726, -2.0367000102996826, -1.7331000566482544, -2.0905001163482666, -2.4351000785827637, -0.2867000102996826, -1.123900055885315, -0.8302000164985657, 1.087399959564209, -2.4981000423431396, -0.23960000276565552, -0.3598000109195709, -3.3094000816345215, -1.898300051689148, 0.19850000739097595, -3.593100070953369 ]

[ 1, 10, 1, 1, 16, 1, 1, 2, 1, 1, 15, 1, 2, 4, 1, 2, 3, 2, 4, 9, 2, 4, 5, 1, 5, 6, 2, 5, 17, 1, 6, 7, 1, 6, 18, 1, 7, 19, 1, 7, 8, 2, 8, 20, 1, 8, 9, 1, 9, 21, 1, 10, 13, 1, 10, 11, 1, 11, 23, 1, 11, 12, 1, 11, 22, 1, 12, 24, 1, 12, 26, 1, 12, 25, 1, 13, 14, 1, 13, 27, 1, 13, 28, 1, 14, 31, 1, 14, 30, 1, 14, 29, 1 ]

-96.232

null

NIST

kJ/mol

null

-92.294856

kJ/mol

MOPAC_364/PM7_reference

2-(Diethylamino)-pentanenitrile

364

0

1

CCCC(N(CC)CC)C#N

3.1.0

CCCC(C#N)N(CC)CC

2024.03.5

CCCC(C#N)N(CC)CC

20240905

[ "PM7" ]

2-(Diethylamino)-pentanenitrile H=-1.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.527999997138977, 0, 0, 2.062700033187866, 0, 1.4363000392913818, 3.6119000911712646, 0.024399999529123306, 1.4464000463485718, 4.077499866485596, 1.3378000259399414, 0.9973000288009644, 4.440800189971924, 2.3708999156951904, 0.6277999877929688, 4.248600006103516, -0.25940001010894775, 2.7513999938964844, 3.72160005569458, 0.5867000222206116, 3.8506999015808105, 4.8130998611450195, 0.7530999779701233, 4.915999889373779, 4.214600086212158, -1.7020000219345093, 3.0903000831604004, 5.233500003814697, -2.4623000621795654, 2.231800079345703, -0.40369999408721924, -0.8806999921798706, 0.5115000009536743, -0.4020000100135803, 0.8884000182151794, 0.5008999705314636, -0.3962000012397766, -0.0044999998062849045, -1.0221999883651733, 1.9071999788284302, -0.8813999891281128, -0.5508000254631042, 1.9049999713897705, 0.886900007724762, -0.5475000143051147, 1.705899953842163, -0.8973000049591064, 1.975100040435791, 1.6586999893188477, 0.8654000163078308, 1.993399977684021, 3.9911000728607178, -0.7523000240325928, 0.7139999866485596, 2.796099901199341, 0.17299999296665192, 4.303199768066406, 3.459399938583374, 1.590999960899353, 3.4472999572753906, 5.012499809265137, -0.17839999496936798, 5.454100131988525, 5.759200096130371, 1.063599944114685, 4.44890022277832, 4.531300067901611, 1.5164999961853027, 5.647900104522705, 4.492099761962891, -1.8135000467300415, 4.163700103759766, 3.203399896621704, -2.1482999324798584, 2.97760009765625, 4.910600185394287, -2.564500093460083, 1.19159996509552, 6.1981000900268555, -1.933899998664856, 2.2239999771118164, 5.405399799346924, -3.467600107192993, 2.6296000480651855 ]

[ 1, 14, 1, 1, 2, 1, 1, 13, 1, 1, 12, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 4, 1, 3, 17, 1, 3, 18, 1, 4, 19, 1, 4, 5, 1, 4, 7, 1, 5, 6, 3, 7, 10, 1, 7, 8, 1, 8, 21, 1, 8, 20, 1, 8, 9, 1, 9, 23, 1, 9, 22, 1, 9, 24, 1, 10, 11, 1, 10, 26, 1, 10, 25, 1, 11, 27, 1, 11, 28, 1, 11, 29, 1 ]

-4.6024

null

NIST

kJ/mol

null

2.288648

kJ/mol

MOPAC_365/PM7_reference

2-(Dimethylamino)-acetophenone

365

0

1

CN(CC(=O)c1ccccc1)C

3.1.0

CN(C)CC(=O)c1ccccc1

2024.03.5

CN(C)CC(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

2-(Dimethylamino)-acetophenone H=-11.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.02459999918937683, 0.012299999594688416, -0.00279999990016222, 1.2898999452590942, 0.4361000061035156, -0.19249999523162842, 1.5360000133514404, 1.673200011253357, -0.7842000126838684, 0.47200000286102295, 2.4814999103546143, -1.1832000017166138, -0.8409000039100647, 2.0580999851226807, -0.984000027179718, -1.0918999910354614, 0.8230999708175659, -0.38920000195503235, -0.3237000107765198, -1.3080999851226807, 0.6015999913215637, -1.063599944114685, -1.4296000003814697, 1.5450999736785889, -0.37290000915527344, -2.7362000942230225, -1.3282999992370605, 0.5034999847412109, -3.4147000312805176, -2.3046998977661133, -1.632699966430664, -3.484800100326538, -1.1361000537872314, 0.32350000739097595, -2.538800001144409, -0.0364999994635582, 2.121799945831299, -0.19020000100135803, 0.12210000306367874, 2.559799909591675, 2.007200002670288, -0.9366000294685364, -1.6713999509811401, 2.690700054168701, -1.2905999422073364, -2.116300106048584, 0.48649999499320984, -0.22699999809265137, 1.3423999547958374, -2.7423999309539795, -2.5539000034332275, 0.9083999991416931, -4.3796000480651855, -1.9673999547958374, -0.06030000001192093, -3.5820000171661377, -3.2381999492645264, -1.5029000043869019, -4.531199932098389, -0.824400007724762, -2.2499001026153564, -2.971299886703491, -0.37689998745918274, -2.197700023651123, -3.466099977493286, -2.082900047302246, 0.667900025844574, 3.445499897003174, -1.6490999460220337, 0.24860000610351562, -3.4079999923706055, 0.6523000001907349, 1.405500054359436, -2.3559000492095947, -0.2011999934911728 ]

[ 1, 6, 2, 1, 2, 1, 1, 7, 1, 2, 3, 2, 2, 13, 1, 3, 4, 1, 3, 14, 1, 4, 23, 1, 4, 5, 2, 5, 15, 1, 5, 6, 1, 6, 16, 1, 7, 12, 1, 7, 8, 2, 9, 10, 1, 9, 11, 1, 9, 12, 1, 10, 19, 1, 10, 17, 1, 10, 18, 1, 11, 22, 1, 11, 20, 1, 11, 21, 1, 12, 25, 1, 12, 24, 1 ]

-46.4424

null

NIST

kJ/mol

null

-43.279296

kJ/mol

MOPAC_366/PM7_reference

2-Methyl-3-pyridinol

366

0

1

Oc1cccnc1C

3.1.0

Cc1ncccc1O

2024.03.5

CC1=C(C=CC=N1)O

20240905

[ "PM7" ]

2-Methyl-3-pyridinol H=-20.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 7, 6, 6, 6, 6, 6, 6, 1, 1, 8, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "H", "H", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.344099998474121, 0, 0, 2.1059999465942383, 0, 1.1776000261306763, 1.4469000101089478, 0.00009999999747378752, 2.4012999534606934, 0.04960000142455101, 0, 2.3945999145507812, -0.6589999794960022, -0.00019999999494757503, 1.174399971961975, -2.1486001014709473, 0.00139999995008111, 1.1095000505447388, 3.191800117492676, -0.00009999999747378752, 1.1308000087738037, 1.986899971961975, 0.00039999998989515007, 3.3468000888824463, -0.5407000184059143, 0.0012000000569969416, 3.6154000759124756, -2.515899896621704, 0.9010999798774719, 0.5852000117301941, -2.515000104904175, -0.8597999811172485, 0.5228000283241272, -2.635200023651123, -0.03629999980330467, 2.090399980545044, -1.5302000045776367, 0.00039999998989515007, 3.548799991607666, 1.8157000541687012, 0.00009999999747378752, -0.9883999824523926 ]

[ 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 8, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 12, 1, 7, 11, 1, 7, 13, 1, 10, 14, 1 ]

-84.5168

null

NIST

kJ/mol

null

-81.654944

kJ/mol

MOPAC_367/PM7_reference

2-Nitroso-1-naphthalenol

367

0

1

O=Nc1ccc2c(c1O)cccc2

3.1.0

O=Nc1ccc2ccccc2c1O

2024.03.5

C1=CC2=C(C=C1)C(=C(C=C2)N=O)O

20240905

[ "PM7" ]

2-Nitroso-1-naphthalenol H=8.9 HR=B3LYP

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 7, 1, 1, 1, 1, 1, 1, 8 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "N", "H", "H", "H", "H", "H", "H", "O" ]

[ 0, 0, 0, 1.374899983406067, 0, 0, 2.0829999446868896, 0, 1.2230000495910645, 1.4110000133514404, -0.0010000000474974513, 2.4235999584198, -0.005499999970197678, -0.002099999925121665, 2.4509999752044678, -0.7067999839782715, -0.000699999975040555, 1.2259000539779663, -2.1363000869750977, 0.0008999999845400453, 1.2731000185012817, -2.836899995803833, -0.0008999999845400453, 2.481600046157837, -2.0917000770568848, -0.0044999998062849045, 3.7021000385284424, -0.7285000085830688, -0.004699999932199717, 3.685800075531006, -2.746500015258789, 0.004900000058114529, 0.08290000259876251, -3.7528998851776123, 0.006099999882280827, 0.19679999351501465, -4.23859977722168, 0.0017000000225380063, 2.6215999126434326, -0.5644999742507935, 0.000699999975040555, -0.9355999827384949, 1.930799961090088, 0, -0.935699999332428, 3.17330002784729, 0.0010000000474974513, 1.200600028038025, 1.9557000398635864, -0.00139999995008111, 3.3659000396728516, -2.652600049972534, -0.0071000000461936, 4.64139986038208, -0.1590999960899353, -0.007600000128149986, 4.61329984664917, -4.910600185394287, 0.006599999964237213, 1.625100016593933 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 17, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 11, 1, 7, 8, 2, 8, 13, 1, 8, 9, 1, 9, 10, 2, 9, 18, 1, 10, 19, 1, 11, 12, 1, 13, 20, 2 ]

37.2376

null

B3LYP

kJ/mol

null

36.199968

kJ/mol

MOPAC_368/PM7_reference

2-Adamantol

368

0

1

OC1C2CC3CC1CC(C2)C3

3.1.0

OC1C2CC3CC(C2)CC1C3

2024.03.5

C1C2CC3CC1CC(C2)C3O

20240905

[ "PM7" ]

2-Adamantol H=-71.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.537600040435791, 0, 0, 2.0534000396728516, 0, 1.4500999450683594, 1.5363999605178833, -1.2541999816894531, 2.1826000213623047, -0.004000000189989805, -1.2461999654769897, 2.1821999549865723, -0.5202999711036682, -1.2519999742507935, 0.73089998960495, 2.072499990463257, -1.2727999687194824, -0.6913999915122986, -0.01269999984651804, -2.5172998905181885, 0.014399999752640724, 2.0404000282287598, -2.521899938583374, 1.4644999504089355, 1.524899959564209, -2.532399892807007, 0.014499999582767487, -0.3882000148296356, 0.03620000183582306, -1.0325000286102295, -0.3774999976158142, 0.9128999710083008, 0.4948999881744385, 1.9120999574661255, 0.8952999711036682, -0.5429999828338623, 3.1568000316619873, 0.02710000053048134, 1.4674999713897705, 1.7164000272750854, 0.9121000170707703, 1.9731999635696411, 1.9079999923706055, -1.2502000331878662, 3.2309000492095947, -0.3813000023365021, -0.3582000136375427, 2.718100070953369, -0.390500009059906, -2.1238999366760254, 2.7284998893737793, -1.632699966430664, -1.2461999654769897, 0.7325999736785889, 1.7461999654769897, -1.2791999578475952, -2.060699939727783, 3.1851999759674072, -1.2782000303268433, -0.7258999943733215, -0.40130001306533813, -2.561500072479248, -1.017699956893921, -0.39890000224113464, -3.420799970626831, 0.5196999907493591, 1.6937999725341797, -3.424299955368042, 1.9979000091552734, 3.143399953842163, -2.5601000785827637, 1.482200026512146, 1.8903000354766846, -3.4374001026153564, -0.5185999870300293, 0.7792999744415283, -1.2753000259399414, -2.1967999935150146 ]

[ 1, 11, 1, 1, 2, 1, 1, 12, 1, 1, 6, 1, 2, 7, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 15, 1, 3, 4, 1, 4, 9, 1, 4, 5, 1, 4, 16, 1, 5, 6, 1, 5, 17, 1, 5, 18, 1, 6, 8, 1, 6, 19, 1, 7, 20, 1, 7, 21, 1, 7, 10, 1, 8, 22, 1, 8, 10, 1, 8, 23, 1, 9, 10, 1, 9, 25, 1, 9, 24, 1, 10, 26, 1, 20, 27, 1 ]

-299.156

null

NIST

kJ/mol

null

-304.172616

kJ/mol

MOPAC_369/PM7_reference

2-Adamantone

369

0

1

O=C1C2CC3CC1CC(C2)C3

3.1.0

O=C1C2CC3CC(C2)CC1C3

2024.03.5

C1C2CC3CC1CC(C2)C3=O

20240905

[ "PM7" ]

2-Adamantone H=-55.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5383000373840332, 0, 0, 1.9950000047683716, 0, 1.448099970817566, 1.5117000341415405, -1.1931999921798706, 2.2534000873565674, -0.026100000366568565, -1.1791000366210938, 2.2258999347686768, -0.5189999938011169, -1.232800006866455, 0.765999972820282, 2.0713000297546387, -1.284500002861023, -0.6567000150680542, 0.009800000116229057, -2.5137999057769775, 0.0940999984741211, 2.0459001064300537, -2.463099956512451, 1.5694999694824219, 1.5498000383377075, -2.5151000022888184, 0.11100000143051147, -0.3774000108242035, -0.007699999958276749, -1.038100004196167, -0.38429999351501465, 0.9291999936103821, 0.4584999978542328, 1.926200032234192, 0.897599995136261, -0.5307999849319458, 2.678999900817871, 0.8707000017166138, 1.9170000553131104, 3.1763999462127686, -1.2788000106811523, -0.6705999970436096, 1.882099986076355, -1.13100004196167, 3.300800085067749, -0.41110000014305115, -0.2741999924182892, 2.7302000522613525, -0.42239999771118164, -2.0388998985290527, 2.794800043106079, -1.6313999891281128, -1.236799955368042, 0.7509999871253967, 1.7523000240325928, -1.3289999961853027, -1.7132999897003174, -0.35989999771118164, -2.5806000232696533, -0.9440000057220459, -0.3781999945640564, -3.406100034713745, 0.6158000230789185, 1.7086000442504883, -3.359100103378296, 2.120500087738037, 3.150399923324585, -2.4816999435424805, 1.6019999980926514, 1.9263999462127686, -3.442199945449829, -0.37549999356269836 ]

[ 1, 11, 1, 1, 2, 1, 1, 12, 1, 1, 6, 1, 2, 7, 1, 2, 13, 1, 2, 3, 1, 3, 14, 2, 3, 4, 1, 4, 9, 1, 4, 5, 1, 4, 16, 1, 5, 6, 1, 5, 17, 1, 5, 18, 1, 6, 8, 1, 6, 19, 1, 7, 20, 1, 7, 15, 1, 7, 10, 1, 8, 21, 1, 8, 10, 1, 8, 22, 1, 9, 10, 1, 9, 24, 1, 9, 23, 1, 10, 25, 1 ]

-230.5384

null

NIST

kJ/mol

null

-250.973056

kJ/mol

MOPAC_370/PM7_reference

2-Amino-2-phenylacetic acid

370

0

1

NC(c1ccccc1)C(=O)O

3.1.0

NC(C(=O)O)c1ccccc1

2024.03.5

C1=CC=C(C=C1)C(C(=O)O)N

20240905

[ "PM7" ]

2-Amino-2-phenylacetic acid H=-67.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3934999704360962, 0, 0, 2.0920000076293945, 0, 1.2059999704360962, 1.3944000005722046, 0.0015999999595806003, 2.4131999015808105, -0.001500000013038516, -0.007300000172108412, 2.4133999347686768, -0.6972000002861023, -0.006599999964237213, 1.2075999975204468, 2.158600091934204, 0.031099999323487282, 3.7165000438690186, 1.9186999797821045, 1.236799955368042, 4.5304999351501465, 1.7213000059127808, -1.166700005531311, 4.548299789428711, 2.6612000465393066, -2.1387999057769775, 4.491499900817871, 0.6959999799728394, -1.3102999925613403, 5.156899929046631, -0.5444999933242798, 0.00019999999494757503, -0.942799985408783, 1.938099980354309, -0.002199999988079071, -0.9424999952316284, 3.1810998916625977, -0.005200000014156103, 1.1993000507354736, -0.5497999787330627, -0.031099999323487282, 3.357800006866455, -1.7862999439239502, -0.015599999576807022, 1.2085000276565552, 3.271699905395508, -0.02969999983906746, 3.5327000617980957, 2.1277999877929688, 2.076900005340576, 4.013000011444092, 0.9667999744415283, 1.2848999500274658, 4.869200229644775, 2.4191999435424805, -2.9583001136779785, 4.991099834442139 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 15, 1, 6, 16, 1, 7, 17, 1, 7, 8, 1, 7, 9, 1, 8, 18, 1, 8, 19, 1, 9, 10, 1, 9, 11, 2, 10, 20, 1 ]

-280.328

null

NIST

kJ/mol

null

-271.319848

kJ/mol

MOPAC_371/PM7_reference

2-Aminopyridine

371

0

1

Nc1ccccn1

3.1.0

Nc1ccccn1

2024.03.5

C1=CC(=NC=C1)N

20240905

[ "PM7" ]

2-Aminopyridine H=28.23 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.375100016593933, 0, 0, 2.1261000633239746, 0, 1.201200008392334, 3.509500026702881, 0.00019999999494757503, 1.0973000526428223, 4.116799831390381, 0.0003000000142492354, -0.15950000286102295, 3.2987000942230225, -0.00009999999747378752, -1.2963000535964966, 1.9585000276565552, -0.00019999999494757503, -1.2372000217437744, -0.49950000643730164, -0.00009999999747378752, -0.8658000230789185, -0.5152999758720398, 0.00019999999494757503, 0.8479999899864197, 1.6330000162124634, 0, 2.1631999015808105, 4.123799800872803, 0.0003000000142492354, 1.9988000392913818, 5.194900035858154, 0.000699999975040555, -0.257099986076355, 3.721100091934204, -0.0006000000284984708, -2.3096001148223877 ]

[ 1, 8, 1, 1, 2, 1, 1, 9, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 10, 1, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 13, 1, 6, 7, 1 ]

118.11432

null

NIST

kJ/mol

null

117.8842

kJ/mol

MOPAC_372/PM7_reference

2-Biphenylamine

372

0

1

Nc1ccccc1c1ccccc1

3.1.0

Nc1ccccc1-c1ccccc1

2024.03.5

C1=CC=C(C=C1)C2=CC=CC=C2N

20240905

[ "PM7" ]

2-Biphenylamine H=44.08 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3940000534057617, 0, 0, 2.0924999713897705, 0, 1.204800009727478, 1.3941999673843384, -0.005200000014156103, 2.4154000282287598, -0.0034000000450760126, -0.0007999999797903001, 2.4142000675201416, -0.6973000168800354, 0.0020000000949949026, 1.2071000337600708, 2.1303000450134277, -0.0052999998442828655, 3.6833999156951904, 2.859800100326538, 1.1236000061035156, 4.051700115203857, 3.5710999965667725, 1.1548999547958374, 5.247900009155273, 3.557800054550171, 0.042500000447034836, 6.089600086212158, 2.841399908065796, -1.0956000089645386, 5.746600151062012, 2.1136999130249023, -1.1276999711990356, 4.540800094604492, 1.3387999534606934, -2.244999885559082, 4.23829984664917, -0.5437999963760376, 0.0019000000320374966, -0.9417999982833862, 1.9381999969482422, 0.002300000051036477, -0.942300021648407, 3.1809000968933105, 0.0015999999595806003, 1.2094999551773071, -0.5425999760627747, 0.004999999888241291, 3.3610000610351562, -1.7855000495910645, 0.00839999970048666, 1.2074999809265137, 2.867500066757202, 1.9915000200271606, 3.3910000324249268, 4.133200168609619, 2.0413999557495117, 5.524199962615967, 4.115499973297119, 0.06669999659061432, 7.025300025939941, 2.8320000171661377, -1.9558000564575195, 6.407700061798096, 1.5361000299453735, -3.103300094604492, 4.708799839019775, 0.98580002784729, -2.342400074005127, 3.30649995803833 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 17, 1, 6, 18, 1, 7, 8, 2, 7, 12, 1, 8, 19, 1, 8, 9, 1, 9, 20, 1, 9, 10, 2, 10, 11, 1, 10, 21, 1, 11, 12, 2, 11, 22, 1, 12, 13, 1, 13, 24, 1, 13, 23, 1 ]

184.43072

null

NIST

kJ/mol

null

182.61068

kJ/mol

MOPAC_373/PM7_reference

2-Bromonaphthalene

373

0

1

Brc1ccc2c(c1)cccc2

3.1.0

Brc1ccc2ccccc2c1

2024.03.5

C1=CC2=C(C=C1)C=C(C=C2)Br

20240905

[ "PM7" ]

2-Bromonaphthalene H=41.97 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4124000072479248, 0, 0, -0.6973999738693237, 0, -1.2395000457763672, -0.004900000058114529, -0.00019999999494757503, -2.422600030899048, 2.1068999767303467, 0.0003000000142492354, -1.2410999536514282, 1.4129999876022339, -0.0006000000284984708, -2.4235000610351562, -0.6991999745368958, -0.0006000000284984708, 1.2396999597549438, 0.01590000092983246, -0.0008999999845400453, 2.404599905014038, 2.1119000911712646, -0.0007999999797903001, 1.239400029182434, 1.4284000396728516, -0.0005000000237487257, 2.4282000064849854, -0.9057999849319458, -0.0019000000320374966, 4.065000057220459, -1.7862999439239502, 0, -1.2280999422073364, -0.5303999781608582, -0.0003000000142492354, -3.3763999938964844, 3.19569993019104, 0.0003000000142492354, -1.2316999435424805, 1.9371000528335571, -0.000699999975040555, -3.378000020980835, -1.7892999649047852, -0.0005000000237487257, 1.2237000465393066, 3.20169997215271, -0.0006000000284984708, 1.2249000072479248, 1.9630999565124512, -0.0008999999845400453, 3.3784000873565674 ]

[ 1, 3, 1, 1, 2, 2, 1, 7, 1, 2, 5, 1, 2, 9, 1, 3, 4, 2, 3, 12, 1, 4, 13, 1, 4, 6, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 16, 1, 7, 8, 2, 8, 10, 1, 8, 11, 1, 9, 17, 1, 9, 10, 2, 10, 18, 1 ]

175.60248

null

NIST

kJ/mol

null

180.945448

kJ/mol

MOPAC_374/PM7_reference

2-Bromopropane

374

0

1

CC(Br)C

3.1.0

CC(C)Br

2024.03.5

CC(C)Br

20240905

[ "PM7" ]

2-Bromopropane H=-23.5 HR=NBS1952

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 1, 35, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "Br", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5147000551223755, 0, 0, -0.5884000062942505, 0, -1.395300030708313, -0.40369999408721924, 0.8338000178337097, 0.6132000088691711, -0.632099986076355, -1.6303999423980713, 0.9527000188827515, 1.9332000017166138, -0.015599999576807022, 1.0161000490188599, -1.687399983406067, -0.015699999406933784, -1.386299967765808, 1.9349000453948975, -0.863099992275238, -0.5353999733924866, 1.906499981880188, 0.9010000228881836, -0.4927999973297119, -0.2581000030040741, -0.8629999756813049, -1.9904999732971191, -0.28690001368522644, 0.9010999798774719, -1.9478000402450562 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 8, 1, 2, 9, 1, 2, 6, 1, 3, 10, 1, 3, 11, 1, 3, 7, 1 ]

-98.324

null

NBS1952

kJ/mol

null

-89.144304

kJ/mol

MOPAC_375/PM7_reference

2-Butenoic acid

375

0

1

CC=CC(=O)O

3.1.0

CC=CC(=O)O

2024.03.5

CC=CC(=O)O

20240905

[ "PM7" ]

2-Butenoic acid H=-88.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4842000007629395, 0, 0, 2.20740008354187, 0, 1.1287000179290771, 3.6672000885009766, -0.0003000000142492354, 1.0642999410629272, 4.3831000328063965, -0.00039999998989515007, 0.09309999644756317, 4.210000038146973, -0.00039999998989515007, 2.313199996948242, -0.4058000147342682, -0.8828999996185303, 0.5202000141143799, -0.4056999981403351, 0.8828999996185303, 0.5202000141143799, -0.42570000886917114, 0, -1.0128999948501587, 1.9657000303268433, 0, -0.9850000143051147, 1.7687000036239624, 0.0003000000142492354, 2.1257998943328857, 5.198500156402588, -0.0006000000284984708, 2.308000087738037 ]

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 10, 1, 2, 3, 2, 3, 4, 1, 3, 11, 1, 4, 5, 2, 4, 6, 1, 6, 12, 1 ]

-368.48488

null

NIST

kJ/mol

null

-362.736064

kJ/mol

MOPAC_376/PM7_reference

2-Butenyl p-tolyl sulfone

376

0

1

CC=CCS(=O)(=O)c1ccc(cc1)C

3.1.0

CC=CC[S+4](=O)(=O)c1ccc(C)cc1

2024.03.5

CC=CCS(=O)(=O)C1=CC=C(C)C=C1

20240905

[ "PM7" ]

2-Butenyl p-tolyl sulfone H=-57.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 16, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "S", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.023800000548362732, -0.04360000044107437, 0.021199999377131462, 0.6195999979972839, 0.2540000081062317, 1.2273999452590942, 1.3215999603271484, 1.4473999738693237, 1.3695000410079956, 1.395300030708313, 2.343100070953369, 0.30469998717308044, 0.7391999959945679, 2.061800003051758, -0.8907999992370605, 0.03629999980330467, 0.867900013923645, -1.0361000299453735, -0.7753999829292297, -1.3219000101089478, -0.12020000070333481, 2.308300018310547, 3.8450000286102295, 0.47620001435279846, 1.7740999460220337, 4.792500019073486, -0.4787999987602234, 2.3873000144958496, 4.156700134277344, 1.8877999782562256, 3.9586000442504883, 3.3622000217437744, -0.08060000091791153, 4.94350004196167, 4.405900001525879, 0.31060001254081726, 5.532599925994873, 5.215400218963623, -0.5758000016212463, 6.508800029754639, 6.267000198364258, -0.18080000579357147, 0.5659999847412109, -0.4465000033378601, 2.0571999549865723, 1.8005000352859497, 1.6750999689102173, 2.3289999961853027, 0.7558000087738037, 2.775700092315674, -1.7226999998092651, -0.4702000021934509, 0.6500999927520752, -1.9730000495910645, -1.6585999727249146, -1.3379000425338745, 0.5382000207901001, -1.1375999450683594, -1.496399998664856, -1.142300009727478, -0.15680000185966492, -2.1898000240325928, 0.15219999849796295, 3.9488000869750977, 3.1991000175476074, -1.1764999628067017, 4.242700099945068, 2.385999917984009, 0.3603000044822693, 5.153800010681152, 4.472700119018555, 1.3803999423980713, 5.326000213623047, 5.158400058746338, -1.6435999870300293, 7.525100231170654, 6.010499954223633, -0.5130000114440918, 6.5507001876831055, 6.424200057983398, 0.906000018119812, 6.254199981689453, 7.237100124359131, -0.6338000297546387 ]

[ 1, 6, 2, 1, 7, 1, 1, 2, 1, 2, 3, 2, 2, 15, 1, 3, 4, 1, 3, 16, 1, 4, 5, 2, 4, 8, 1, 5, 17, 1, 5, 6, 1, 6, 18, 1, 7, 20, 1, 7, 21, 1, 7, 19, 1, 8, 9, 2, 8, 11, 1, 8, 10, 2, 11, 22, 1, 11, 12, 1, 11, 23, 1, 12, 13, 2, 12, 24, 1, 13, 25, 1, 13, 14, 1, 14, 28, 1, 14, 26, 1, 14, 27, 1 ]

-240.58

null

NIST

kJ/mol

null

-254.207288

kJ/mol

MOPAC_377/PM7_reference

2-Butenyl, cation

377

1

C[CH]C=[CH2+]

3.1.0

C=C[CH-]C

2024.03.5

C[CH]C=C

20240905

[ "CHARGE=1", "PM7" ]

2-Butenyl, cation H=200 HR=HHKS1986

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3628000020980835, 0, 0, 2.115999937057495, 1.184999942779541, 0, 3.5594000816345215, 1.187399983406067, 0, -0.6137999892234802, 0.9039999842643738, 0, -0.5843999981880188, -0.929099977016449, 0, 1.9006999731063843, -0.9656999707221985, 0, 1.5972000360488892, 2.16510009765625, 0, 4.033400058746338, 2.1909000873565674, 0, 4.003799915313721, 0.6319000124931335, 0.8665000200271606, 4.003600120544434, 0.6324999928474426, -0.8669999837875366 ]

[ 1, 2, 2, 1, 5, 1, 1, 6, 1, 2, 3, 1, 2, 7, 1, 3, 4, 1, 3, 8, 1, 4, 11, 1, 4, 9, 1, 4, 10, 1 ]

836.8

null

HHKS1986

kJ/mol

null

857.376912

kJ/mol

MOPAC_378/PM7_reference

2-Butylamine

378

0

1

CCC(N)C

3.1.0

CCC(C)N

2024.03.5

CCC(C)N

20240905

[ "PM7" ]

2-Butylamine H=-25.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.479599952697754, 0, 0, 2.064300060272217, 0, 1.4275000095367432, 1.999400019645691, -1.2303999662399292, -0.7764999866485596, 1.6907999515533447, -1.1045000553131104, -2.2676000595092773, -0.3808000087738037, -0.8708999752998352, 0.3276999890804291, -0.3756999969482422, 0.7512999773025513, 0.5532000064849854, 1.7998000383377075, 0.9355000257492065, -0.5291000008583069, 1.797700047492981, -0.9103999733924866, 1.9722000360488892, 3.1572000980377197, 0.062300000339746475, 1.4047000408172607, 1.7032999992370605, 0.8554999828338623, 2.0062999725341797, 3.0894999504089355, -1.3320000171661377, -0.623199999332428, 1.547700047492981, -2.154599905014038, -0.3720000088214874, 0.6168000102043152, -0.928600013256073, -2.4277000427246094, 2.2248001098632812, -0.26269999146461487, -2.7202000617980957, 1.9672000408172607, -2.0118000507354736, -2.8129000663757324 ]

[ 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 4, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 9, 1, 3, 11, 1, 4, 5, 1, 4, 12, 1, 4, 13, 1, 5, 16, 1, 5, 15, 1, 5, 14, 1 ]

-106.2736

null

NIST

kJ/mol

null

-91.340904

kJ/mol

MOPAC_379/PM7_reference

2-Butyne

379

0

1

CC#CC

3.1.0

CC#CC

2024.03.5

CC#CC

20240905

[ "SYMMETRY", "PM7" ]

2-Butyne HR=C&P1970 H=34.7 I=9.6 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.2120000123977661, 0, 0, 2.6407999992370605, 0, 0, 3.0525999069213867, 1.0259000062942505, 0, 3.0525999069213867, -0.5128999948501587, 0.8884000182151794, 3.0525999069213867, -0.5128999948501587, -0.8884000182151794, -1.4287999868392944, -0.0003000000142492354, 0, -1.8407000303268433, 0.5126000046730042, -0.8884000182151794, -1.840399980545044, -1.0262000560760498, 0, -1.8407000303268433, 0.5126000046730042, 0.8884000182151794 ]

[ 1, 7, 1, 1, 2, 3, 2, 3, 1, 3, 6, 1, 3, 4, 1, 3, 5, 1, 7, 8, 1, 7, 9, 1, 7, 10, 1 ]

145.1848

null

C&P1970

kJ/mol

9.6

null

LLNBS82

eV

null

147.766328

kJ/mol

MOPAC_380/PM7_reference

2-Chloro-2-methylpropane

380

0

1

CC(Cl)(C)C

3.1.0

CC(C)(C)Cl

2024.03.5

CC(C)(C)Cl

20240905

[ "PM7" ]

2-Chloro-2-methylpropane H=-43.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 17, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cl", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8236000537872314, 0, 0, 2.2381999492645264, 0, 1.458899974822998, 2.23799991607666, -1.2634999752044678, -0.7293999791145325, 2.2379000186920166, 1.263100028038025, -0.7303000092506409, 3.3308000564575195, -0.0012000000569969416, 1.5621000528335571, 1.8617000579833984, 0.8822000026702881, 1.9962999820709229, 1.861299991607666, -0.8823999762535095, 1.9960999488830566, 1.8600000143051147, -1.288599967956543, -1.7615000009536743, 3.330899953842163, -1.3509000539779663, -0.7833999991416931, 1.8650000095367432, -2.170099973678589, -0.23180000483989716, 3.3306000232696533, 1.3530000448226929, -0.7814000248908997, 1.8609999418258667, 1.2869999408721924, -1.7627999782562256, 1.8614000082015991, 2.169800043106079, -0.23489999771118164 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 6, 1, 3, 8, 1, 3, 7, 1, 4, 9, 1, 4, 10, 1, 4, 11, 1, 5, 13, 1, 5, 12, 1, 5, 14, 1 ]

-179.912

null

NIST

kJ/mol

null

-189.34692

kJ/mol

MOPAC_381/PM7_reference

2-Chlorobenzaldehyde

381

0

1

O=Cc1ccccc1Cl

3.1.0

O=Cc1ccccc1Cl

2024.03.5

C1=CC(=C(C=C1)Cl)C=O

20240905

[ "PM7" ]

2-Chlorobenzaldehyde H=-15.1 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 17, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1 ]

[ "Cl", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7106000185012817, 0, 0, 2.3547000885009766, 0, 1.2297999858856201, 3.7495999336242676, 0.00009999999747378752, 1.2512999773025513, 4.470099925994873, 0.00019999999494757503, 0.05739999935030937, 3.800800085067749, 0.00019999999494757503, -1.1643999814987183, 2.4026999473571777, 0.00009999999747378752, -1.2070000171661377, 1.733299970626831, 0, -2.530100107192993, 2.3789000511169434, 0, -3.550800085067749, 1.7906999588012695, -0.00009999999747378752, 2.162600040435791, 4.276199817657471, 0.00009999999747378752, 2.2065000534057617, 5.559500217437744, 0.00019999999494757503, 0.07940000295639038, 4.362199783325195, 0.0003000000142492354, -2.1054999828338623, 0.6363999843597412, -0.00009999999747378752, -2.5673000812530518 ]

[ 1, 2, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 10, 1, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 13, 1, 6, 7, 1, 7, 8, 1, 8, 9, 2, 8, 14, 1 ]

-63.1784

null

WHSMC03

kJ/mol

null

-64.948232

kJ/mol

MOPAC_382/PM7_reference

2-Chlorobenzoic acid

382

0

1

OC(=O)c1ccccc1Cl

3.1.0

O=C(O)c1ccccc1Cl

2024.03.5

C1=CC(=C(C=C1)Cl)C(=O)O

20240905

[ "PM7" ]

2-Chlorobenzoic acid H=-77.7 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 17, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 8, 1 ]

[ "Cl", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "O", "H" ]

[ 0, 0, 0, 1.6995999813079834, 0, 0, 2.3382999897003174, 0, 1.236199975013733, 3.7304999828338623, 0.00009999999747378752, 1.2764999866485596, 4.466100215911865, 0.0003000000142492354, 0.09109999984502792, 3.813999891281128, 0.0005000000237487257, -1.1382999420166016, 2.414599895477295, 0, -1.1973999738693237, 1.7375999689102173, 0.00009999999747378752, -2.503499984741211, 0.5637000203132629, 0.0005000000237487257, -2.7632999420166016, 1.7624000310897827, 0, 2.1624999046325684, 4.245699882507324, -0.00009999999747378752, 2.2379000186920166, 5.554900169372559, 0.0003000000142492354, 0.12700000405311584, 4.3979997634887695, 0.000699999975040555, -2.0648999214172363, 2.650399923324585, -0.00039999998989515007, -3.5185999870300293, 2.227799892425537, -0.0003000000142492354, -4.414000034332275 ]

[ 1, 2, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 10, 1, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 13, 1, 6, 7, 1, 7, 8, 1, 8, 14, 1, 8, 9, 2, 14, 15, 1 ]

-325.0968

null

WHSMC03

kJ/mol

null

-306.390136

kJ/mol

MOPAC_383/PM7_reference

2-Chloronaphthalene

383

0

1

Clc1ccc2c(c1)cccc2

3.1.0

Clc1ccc2ccccc2c1

2024.03.5

C1=CC2=C(C=C1)C=C(C=C2)Cl

20240905

[ "PM7" ]

2-Chloronaphthalene H=32.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.37090003490448, 0, 0, 2.0875000953674316, 0, 1.2235000133514404, 1.4172999858856201, 0, 2.4193999767303467, -0.004600000102072954, 0, 2.4475998878479004, -0.7178000211715698, 0.00009999999747378752, 1.2275999784469604, -2.140500068664551, 0.00019999999494757503, 1.25, -2.775399923324585, 0.0003000000142492354, 2.4595999717712402, -2.089099884033203, 0.00009999999747378752, 3.6933000087738037, -0.7181000113487244, -0.00009999999747378752, 3.679800033569336, -4.486599922180176, 0.0005000000237487257, 2.5032999515533447, -0.5601000189781189, 0, -0.933899998664856, 1.9285999536514282, -0.00009999999747378752, -0.9354000091552734, 3.1760001182556152, 0, 1.194000005722046, 1.9593000411987305, 0.00009999999747378752, 3.3638999462127686, -2.6870999336242676, 0.00019999999494757503, 0.30730000138282776, -2.6468000411987305, 0.00009999999747378752, 4.629899978637695, -0.15279999375343323, -0.00019999999494757503, 4.611700057983398 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 16, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 17, 1, 10, 18, 1 ]

137.2352

null

NIST

kJ/mol

null

126.089024

kJ/mol

MOPAC_384/PM7_reference

2-Chloropropane

384

0

1

CC(Cl)C

3.1.0

CC(C)Cl

2024.03.5

CC(C)Cl

20240905

[ "PM7" ]

2-Chloropropane H=-34.6 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 17, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cl", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8078999519348145, 0, 0, 2.252000093460083, 0, 1.4466999769210815, 2.251300096511841, -1.2275999784469604, -0.7666000127792358, 2.0803000926971436, 0.941100001335144, -0.5228000283241272, 1.9003000259399414, -0.8901000022888184, 1.9884999990463257, 3.34689998626709, 0.014399999752640724, 1.5281000137329102, 1.8741999864578247, 0.8769000172615051, 1.9925999641418457, 3.3459999561309814, -1.2892999649047852, -0.8230000138282776, 1.8968000411987305, -2.1582999229431152, -0.3001999855041504, 1.8725999593734741, -1.226199984550476, -1.7992000579833984 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1, 3, 7, 1, 3, 6, 1, 3, 8, 1, 4, 11, 1, 4, 9, 1, 4, 10, 1 ]

-144.7664

null

WHSMC03

kJ/mol

null

-147.435792

kJ/mol

MOPAC_385/PM7_reference

2-Chloropropene

385

0

1

CC(=C)Cl

3.1.0

C=C(C)Cl

2024.03.5

CC(=C)Cl

20240905

[ "PM7" ]

2-Chloropropene H=-5 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 17, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "Cl", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7335000038146973, 0, 0, 2.364300012588501, 0, 1.166200041770935, 2.295799970626831, 0.000699999975040555, -1.3629000186920166, 3.4403998851776123, 0.00009999999747378752, 1.2594000101089478, 1.871000051498413, -0.00009999999747378752, 2.1282999515533447, 1.9688999652862549, -0.8794000148773193, -1.9443999528884888, 1.9835000038146973, 0.890500009059906, -1.9371000528335571, 3.3968000411987305, -0.009800000116229057, -1.361899971961975 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 2, 3, 5, 1, 3, 6, 1, 4, 7, 1, 4, 8, 1, 4, 9, 1 ]

-20.92

null

WHSMC03

kJ/mol

null

-31.668696

kJ/mol

MOPAC_386/PM7_reference

2-Cyanobutane

386

0

1

CC(C#N)CC

3.1.0

CCC(C)C#N

2024.03.5

CCC(C)C#N

20240905

[ "PM7" ]

2-Cyanobutane H=0.58 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5262000560760498, 0, 0, 2.0896999835968018, 0, 1.4378000497817993, 2.019700050354004, -1.3913999795913696, 2.0778000354766846, 3.473099946975708, 0.44440001249313354, 1.410599946975708, 4.5731000900268555, 0.8015999794006348, 1.393399953842163, -0.4083000123500824, -0.8672999739646912, 0.531499981880188, -0.4074000120162964, 0.9004999995231628, 0.4742000102996826, -0.3928000032901764, -0.032999999821186066, -1.0240999460220337, 1.9092999696731567, -0.8769000172615051, -0.5572999715805054, 1.8968000411987305, 0.8881999850273132, -0.5512999892234802, 1.4881000518798828, 0.7203999757766724, 2.061800003051758, 2.609999895095825, -2.128000020980835, 1.5183000564575195, 2.3993000984191895, -1.3811999559402466, 3.1071999073028564, 0.986299991607666, -1.757599949836731, 2.1110000610351562 ]

[ 1, 9, 1, 1, 2, 1, 1, 8, 1, 1, 7, 1, 2, 10, 1, 2, 11, 1, 2, 3, 1, 3, 5, 1, 3, 12, 1, 3, 4, 1, 4, 13, 1, 4, 15, 1, 4, 14, 1, 5, 6, 3 ]

2.42672

null

NIST

kJ/mol

null

14.14192

kJ/mol

MOPAC_387/PM7_reference

2-Cyanopyridine

387

0

1

N#Cc1ccccn1

3.1.0

N#Cc1ccccn1

2024.03.5

C1=CC=NC(=C1)C#N

20240905

[ "PM7" ]

2-Cyanopyridine H=67.09 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3416999578475952, 0, 0, 2.09879994392395, 0, 1.1833000183105469, 1.4320000410079956, 0.00009999999747378752, 2.404099941253662, 0.0364999994635582, 0.0006000000284984708, 2.422600030899048, -0.6376000046730042, -0.00039999998989515007, 1.193600058555603, -2.0678999423980713, -0.00039999998989515007, 1.148900032043457, -3.2237000465393066, -0.0003000000142492354, 1.1240999698638916, 1.817199945449829, 0.00009999999747378752, -0.9898999929428101, 3.1854000091552734, -0.00019999999494757503, 1.1382999420166016, 1.9914000034332275, -0.00019999999494757503, 3.3408000469207764, -0.5141000151634216, 0.000699999975040555, 3.361299991607666 ]

[ 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 8, 3 ]

280.70456

null

NIST

kJ/mol

null

282.286112

kJ/mol

MOPAC_388/PM7_reference

2-Cyclohexenecarbonitrile

388

0

1

C1CCC=CC1C#N

3.1.0

N#CC1C=CCCC1

2024.03.5

C1CC=CC(C1)C#N

20240905

[ "PM7" ]

2-Cyclohexenecarbonitrile H=26.22 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5312000513076782, 0, 0, 2.0599000453948975, 0, 1.4408999681472778, 1.3597999811172485, 1.00409996509552, 2.2962000370025635, 0.19689999520778656, 1.5735000371932983, 1.969599962234497, -0.5411999821662903, 1.2697999477386475, 0.6940000057220459, -0.4228000044822693, 2.4102001190185547, -0.1995999962091446, -0.32519999146461487, 3.315700054168701, -0.9124000072479248, -0.37770000100135803, -0.8945000171661377, 0.5320000052452087, -0.38839998841285706, -0.06849999725818634, -1.0331000089645386, 1.9098000526428223, 0.8902000188827515, -0.5404999852180481, 1.9175000190734863, -0.8766000270843506, -0.5511999726295471, 3.15310001373291, 0.19040000438690186, 1.4385000467300415, 1.9371000528335571, -1.0095000267028809, 1.8901000022888184, 1.8652000427246094, 1.242400050163269, 3.232599973678589, -0.2890999913215637, 2.3048999309539795, 2.611599922180176, -1.6312999725341797, 1.1044000387191772, 0.9358999729156494 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 6, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 13, 1, 3, 14, 1, 3, 4, 1, 4, 5, 2, 4, 15, 1, 5, 6, 1, 5, 16, 1, 6, 7, 1, 6, 17, 1, 7, 8, 3 ]

109.70448

null

NIST

kJ/mol

null

119.206344

kJ/mol

MOPAC_389/PM7_reference

2-Cyclopentenecarbonitrile

389

0

1

C1CC=CC1C#N

3.1.0

N#CC1C=CCC1

2024.03.5

C1CC(C=C1)C#N

20240905

[ "PM7" ]

2-Cyclopentenecarbonitrile H=33.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.548699975013733, 0, 0, 1.9375, 0, 1.4508999586105347, 0.8780999779701233, -0.02759999968111515, 2.266900062561035, -0.4251999855041504, -0.07370000332593918, 1.4991999864578247, -1.284600019454956, 1.0326000452041626, 1.861299991607666, -1.9737000465393066, 1.9154000282287598, 2.149899959564209, -0.4027000069618225, -0.8543999791145325, -0.5637999773025513, -0.39489999413490295, 0.9074000120162964, -0.48500001430511475, 1.9537999629974365, 0.8840000033378601, -0.5249000191688538, 1.9541000127792358, -0.8828999996185303, -0.5254999995231628, 2.977099895477295, 0.023099999874830246, 1.7301000356674194, 0.866599977016449, -0.025499999523162842, 3.341399908065796, -0.9495000243186951, -1.0463999509811401, 1.7034000158309937 ]

[ 1, 8, 1, 1, 9, 1, 1, 2, 1, 1, 5, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 14, 1, 5, 6, 1, 6, 7, 3 ]

141.8376

null

NIST

kJ/mol

null

156.238928

kJ/mol

MOPAC_390/PM7_reference

2-Ethyl phenol

390

0

1

CCc1ccccc1O

3.1.0

CCc1ccccc1O

2024.03.5

CCC1=C(C=CC=C1)O

20240905

[ "PM7" ]

2-Ethyl phenol H=-34.71 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3624000549316406, 0, 0, 2.102099895477295, 0, 1.1784000396728516, 3.4946000576019287, -0.006800000090152025, 1.0850000381469727, 4.111000061035156, -0.015300000086426735, -0.16099999845027924, 3.345599889755249, -0.015300000086426735, -1.3317999839782715, 1.9570000171661377, -0.0034000000450760126, -1.2767000198364258, 1.063599944114685, -0.01269999984651804, -2.4751999378204346, 1.7746000289916992, 0.2484000027179718, -3.8010001182556152, -0.3686000108718872, 0.01600000075995922, 0.9151999950408936, 1.6138999462127686, 0.004900000058114529, 2.1461000442504883, 4.0954999923706055, -0.005799999926239252, 1.992900013923645, 5.195799827575684, -0.022099999710917473, -0.2313999980688095, 3.853300094604492, -0.02539999969303608, -2.295799970626831, 0.5304999947547913, -0.9894999861717224, -2.5167999267578125, 0.25529998540878296, 0.7422000169754028, -2.333899974822998, 2.3108999729156494, 1.2044999599456787, -3.7867000102996826, 2.4960999488830566, -0.5418000221252441, -4.037399768829346, 1.054800033569336, 0.2897999882698059, -4.627500057220459 ]

[ 1, 2, 1, 1, 10, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 11, 1, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 6, 7, 1, 7, 8, 1, 8, 9, 1, 8, 15, 1, 8, 16, 1, 9, 19, 1, 9, 18, 1, 9, 17, 1 ]

-145.22664

null

NIST

kJ/mol

null

-146.184776

kJ/mol

MOPAC_391/PM7_reference

2-Ethyl-1H-imidazole

391

0

1

CCc1ncc[nH]1

3.1.0

CCc1ncc[nH]1

2024.03.5

CCC1=NC=CN1

20240905

[ "PM7" ]

2-Ethyl-1H-imidazole H=16.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.04490000009536743, -0.06390000134706497, -0.1298000067472458, 1.2640000581741333, 0.2639000117778778, 0.3328000009059906, 1.6030000448226929, 1.4854999780654907, -0.23240000009536743, 0.5690000057220459, 1.9185999631881714, -1.0605000257492065, -0.4219000041484833, 0.935699999332428, -0.9922999739646912, -0.7322999835014343, -1.2805999517440796, 0.20649999380111694, -0.7635999917984009, -2.2609000205993652, -0.96670001745224, 2.5413999557495117, 1.9523999691009521, -0.005900000222027302, 0.4684000015258789, 2.7997000217437744, -1.6555999517440796, -1.2856999635696411, 0.9480999708175659, -1.4815000295639038, -0.2669999897480011, -1.7726000547409058, 1.0956000089645386, -1.7625999450683594, -1.0155999660491943, 0.5230000019073486, -1.247499942779541, -1.8320000171661377, -1.8493000268936157, 0.2533000111579895, -2.55649995803833, -1.260599970817566, -1.305799961090088, -3.1763999462127686, -0.7014999985694885 ]

[ 1, 5, 1, 1, 6, 1, 1, 2, 2, 2, 3, 1, 3, 4, 2, 3, 8, 1, 4, 9, 1, 4, 5, 1, 5, 10, 1, 6, 7, 1, 6, 12, 1, 6, 11, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]

68.1992

null

NIST

kJ/mol

null

78.68012

kJ/mol

MOPAC_392/PM7_reference

2-Ethyl-4,5-dihydro-oxazole

392

0

1

CCC1=NCCO1

3.1.0

CCC1=NCCO1

2024.03.5

CCC1=NCCO1

20240905

[ "PM7" ]

2-Ethyl-4,5-dihydro-oxazole H=-35.59 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 8, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4395999908447266, 0, 0, 1.8258999586105347, 0, 1.5052000284194946, -0.41990000009536743, 0.001500000013038516, 1.3229000568389893, -1.8973000049591064, 0.0032999999821186066, 1.4557000398635864, -2.3315999507904053, 0.004900000058114529, 2.918299913406372, 0.5270000100135803, 0.0012000000569969416, 2.200000047683716, 1.7446000576019287, 0.9049999713897705, -0.5419999957084656, 1.7443000078201294, -0.9056000113487244, -0.5412999987602234, 2.407099962234497, -0.8931999802589417, 1.8044999837875366, 2.4072999954223633, 0.8932999968528748, 1.8041000366210938, -2.3171000480651855, -0.8813999891281128, 0.9239000082015991, -2.314500093460083, 0.8892999887466431, 0.9239000082015991, -1.9508999586105347, -0.878000020980835, 3.450500011444092, -1.9375, 0.8809999823570251, 3.4523000717163086, -3.4226999282836914, 0.013500000350177288, 3.0118000507354736 ]

[ 1, 2, 1, 1, 4, 1, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 10, 1, 3, 7, 1, 4, 5, 1, 4, 7, 2, 5, 13, 1, 5, 12, 1, 5, 6, 1, 6, 16, 1, 6, 14, 1, 6, 15, 1 ]

-148.90856

null

NIST

kJ/mol

null

-152.686712

kJ/mol

MOPAC_393/PM7_reference

2-Ethylacrolein

393

0

1

CCC(=C)C=O

3.1.0

C=C(C=O)CC

2024.03.5

CCC(=C)C=O

20240905

[ "PM7" ]

2-Ethylacrolein H=-31.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2086000442504883, 0, 0, 1.9944000244140625, 0, 1.261299967765808, 1.3559000492095947, -0.0006000000284984708, 2.434299945831299, 3.478100061416626, 0.000699999975040555, 1.0706000328063965, 4.2778000831604, 0.0013000000035390258, 2.37280011177063, 1.7595000267028809, 0, -0.949400007724762, 1.844599962234497, -0.0006000000284984708, 3.3963000774383545, 0.27230000495910645, -0.0010000000474974513, 2.5060999393463135, 3.7718000411987305, -0.8848000168800354, 0.46380001306533813, 3.7708001136779785, 0.8870000243186951, 0.4643999934196472, 4.057600021362305, 0.886900007724762, 2.980600118637085, 4.059299945831299, -0.8847000002861023, 2.980600118637085, 5.355899810791016, 0.0024999999441206455, 2.1733999252319336 ]

[ 1, 2, 2, 2, 7, 1, 2, 3, 1, 3, 5, 1, 3, 4, 2, 4, 9, 1, 4, 8, 1, 5, 10, 1, 5, 11, 1, 5, 6, 1, 6, 14, 1, 6, 13, 1, 6, 12, 1 ]

-131.3776

null

NIST

kJ/mol

null

-117.73776

kJ/mol

MOPAC_394/PM7_reference

2-Ethylbenzoic acid

394

0

1

CCc1ccccc1C(=O)O

3.1.0

CCc1ccccc1C(=O)O

2024.03.5

CCC1=C(C=CC=C1)C(=O)O

20240905

[ "PM7" ]

2-Ethylbenzoic acid H=-81.43 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3973000049591064, 0, 0, 2.0690999031066895, 0, 1.2288000583648682, 1.3590999841690063, 0.0006000000284984708, 2.4242000579833984, -0.03669999912381172, -0.00800000037997961, 2.414099931716919, -0.7157999873161316, -0.014000000432133675, 1.2014000415802002, -0.7968000173568726, -0.011300000362098217, -1.2381999492645264, -0.4607999920845032, 1.014799952507019, -2.066499948501587, -1.6792999505996704, -0.7702999711036682, -1.5460000038146973, 2.195499897003174, -0.044599998742341995, -1.2662999629974365, 2.3345999717712402, -1.4925999641418457, -1.7410000562667847, 3.157599925994873, -0.0026000000070780516, 1.2457000017166138, 1.8939000368118286, 0.005200000014156103, 3.3736000061035156, -0.5899999737739563, -0.0142000000923872, 3.350800037384033, -1.8076000213623047, -0.034699998795986176, 1.1830999851226807, -1.003000020980835, 1.0405999422073364, -2.8940999507904053, 3.198499917984009, 0.4059999883174896, -1.1188000440597534, 1.7271000146865845, 0.5774000287055969, -2.0597000122070312, 2.852400064468384, -2.11080002784729, -0.998199999332428, 2.9028000831604004, -1.5496000051498413, -2.676300048828125, 1.354599952697754, -1.9524999856948853, -1.9220000505447388 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 8, 1, 7, 9, 2, 8, 16, 1, 10, 18, 1, 10, 11, 1, 10, 17, 1, 11, 20, 1, 11, 21, 1, 11, 19, 1 ]

-340.70312

null

NIST

kJ/mol

null

-332.155208

kJ/mol

MOPAC_395/PM7_reference

2-Fluoropropane

395

0

1

CC(F)C

3.1.0

CC(C)F

2024.03.5

CC(C)F

20240905

[ "PM7" ]

2-Fluoropropane H=-69.4 HR=C&P1970 I=11.08 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 9, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "F", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5307999849319458, 0, 0, -0.5681999921798706, 0, -1.4208999872207642, -0.42590001225471497, 1.12909996509552, 0.6309999823570251, -0.3950999975204468, -0.8762000203132629, 0.5831000208854675, 1.9357000589370728, 0.010999999940395355, 1.0198999643325806, -1.6655000448226929, 0.01119999960064888, -1.4182000160217285, 1.922700047492981, -0.890999972820282, -0.5019000172615051, 1.9399000406265259, 0.8766999840736389, -0.5181000232696533, -0.2476000040769577, -0.8912000060081482, -1.9707000255584717, -0.23890000581741333, 0.8766000270843506, -1.9931999444961548 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 9, 1, 2, 8, 1, 2, 6, 1, 3, 11, 1, 3, 10, 1, 3, 7, 1 ]

-290.3696

null

C&P1970

kJ/mol

11.08

null

LLNBS82

eV

null

-291.804712

kJ/mol

MOPAC_396/PM7_reference

2-H-Tetrazole

396

0

1

[N]1N[N]C=N1

3.1.0

C1=N[N-]N[N-]1

2024.03.5

C1=N[N]N[N]1

20240905

[ "PM7" ]

2-H-Tetrazole H=79.95,1.1 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 7, 7, 7, 7, 6, 1, 1 ]

[ "N", "N", "N", "N", "C", "H", "H" ]

[ 0, 0, 0, 1.3575999736785889, 0, 0, 1.7516000270843506, 0, 1.229200005531311, -0.4902999997138977, 0.0006000000284984708, 1.2599999904632568, 0.609499990940094, 0.00139999995008111, 2.05049991607666, 0.6331999897956848, 0.0020000000949949026, 3.125999927520752, -0.588699996471405, 0, -0.8169000148773193 ]

[ 1, 7, 1, 1, 2, 1, 1, 4, 1, 2, 3, 1, 3, 5, 2, 4, 5, 1, 5, 6, 1 ]

334.5108

4.6024

C&P1970

kJ/mol

null

319.456768

kJ/mol

MOPAC_397/PM7_reference

2-Hydroxy-6-methylpyridine

397

0

1

Cc1cccc(n1)O

3.1.0

Cc1cccc(O)n1

2024.03.5

CC1=CC=CC(=N1)O

20240905

[ "PM7" ]

2-Hydroxy-6-methylpyridine H=-28.75 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 8, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.347000002861023, 0, 0, 2.0109000205993652, 0, 1.236899971961975, 3.400099992752075, 0.0003000000142492354, 1.190500020980835, 4.059599876403809, 0.0006000000284984708, -0.039500001817941666, 3.3059000968933105, 0.0006000000284984708, -1.2244000434875488, 1.954200029373169, 0.0006000000284984708, -1.2069000005722046, 5.1427001953125, 0.000699999975040555, -0.08420000225305557, -0.36469998955726624, 0, -0.9326000213623047, 1.4528000354766846, -0.00009999999747378752, 2.1654999256134033, 3.975800037384033, 0.0003000000142492354, 2.117500066757202, 3.9595000743865967, 0.0010999999940395355, -2.56469988822937, 4.593999862670898, 0.8895999789237976, -2.698899984359741, 4.593999862670898, -0.8873000144958496, -2.699899911880493, 3.2211999893188477, 0.0015999999595806003, -3.3845999240875244 ]

[ 1, 9, 1, 1, 2, 1, 2, 7, 2, 2, 3, 1, 3, 4, 2, 3, 10, 1, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 8, 1, 6, 12, 1, 6, 7, 1, 12, 15, 1, 12, 14, 1, 12, 13, 1 ]

-120.29

null

NIST

kJ/mol

null

-114.742016

kJ/mol

MOPAC_398/PM7_reference

2-Iodo-2-methylpropane

398

0

1

CC(I)(C)C

3.1.0

CC(C)(C)I

2024.03.5

CC(C)(C)I

20240905

[ "PM7" ]

2-Iodo-2-methylpropane H=-17.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 53, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "I", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2251999378204346, 0, 0, 2.7002999782562256, 0, 1.4488999843597412, 2.700200080871582, -1.2546000480651855, -0.7250000238418579, 2.7002999782562256, 1.2552000284194946, -0.7235999703407288, 3.7983999252319336, -0.002199999988079071, 1.492799997329712, 2.3642001152038574, 0.8844000101089478, 2.0055999755859375, 2.361299991607666, -0.883400022983551, 2.0058000087738037, 3.79830002784729, -1.292799949645996, -0.7469000220298767, 2.3622000217437744, -2.1791999340057373, -0.23919999599456787, 2.363100051879883, -1.2935999631881714, -1.7690999507904053, 3.79830002784729, 1.294100046157837, -0.7440999746322632, 2.363800048828125, 1.2962000370025635, -1.767699956893921, 2.361799955368042, 2.178999900817871, -0.2362000048160553 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1, 3, 6, 1, 3, 7, 1, 3, 8, 1, 4, 11, 1, 4, 9, 1, 4, 10, 1, 5, 13, 1, 5, 12, 1, 5, 14, 1 ]

-71.9648

null

NIST

kJ/mol

null

-60.780968

kJ/mol

MOPAC_399/PM7_reference

2-Iodobenzoic acid

399

0

1

OC(=O)c1ccccc1I

3.1.0

O=C(O)c1ccccc1I

2024.03.5

C1=CC(=C(C=C1)I)C(=O)O

20240905

[ "PM7" ]

2-Iodobenzoic acid H=-48.47 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 53, 8, 6, 1, 1, 8, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "I", "O", "C", "H", "H", "O", "H", "H", "H" ]

[ 0, 0, 0, 1.3913999795913696, 0, 0, 2.103100061416626, 0, 1.2039999961853027, 1.4225000143051147, -0.0010000000474974513, 2.422300100326538, 0.013899999670684338, -0.0027000000700354576, 2.40120005607605, -0.6945000290870667, -0.0017000000225380063, 1.2077000141143799, 4.213799953460693, -0.0005000000237487257, 0.9799000024795532, 1.2690000534057617, -0.0015999999595806003, 4.804200172424316, 1.9500000476837158, 0.002099999925121665, 3.804500102996826, -0.5360000133514404, -0.004699999932199717, 3.35260009765625, -1.7839000225067139, -0.002899999963119626, 1.2165000438690186, 3.2936999797821045, 0.012000000104308128, 3.9321999549865723, 1.905500054359436, 0.0007999999797903001, -0.9635999798774719, 3.5905001163482666, 0.015200000256299973, 4.88100004196167, -0.5440000295639038, 0.001500000013038516, -0.9452999830245972 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 7, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 10, 1, 6, 11, 1, 8, 9, 2, 9, 12, 1, 12, 14, 1 ]

-202.79848

null

NIST

kJ/mol

null

-171.610944

kJ/mol

MOPAC_400/PM7_reference

2-Iodonaphthalene

400

0

1

Ic1ccc2c(c1)cccc2

3.1.0

Ic1ccc2ccccc2c1

2024.03.5

C1=CC2=C(C=C1)C=C(C=C2)I

20240905

[ "PM7" ]

2-Iodonaphthalene H=56.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 53, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "I", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4117000102996826, 0, 0, -0.6966999769210815, 0, -1.2402000427246094, -0.0035000001080334187, 0, -2.422800064086914, 2.1077001094818115, -0.00009999999747378752, -1.240399956703186, 1.4146000146865845, 0, -2.4230000972747803, -0.7013000249862671, 0.00009999999747378752, 1.2381999492645264, 0.006200000178068876, 0.00019999999494757503, 2.4105000495910645, 2.1068999767303467, 0.00039999998989515007, 1.2405999898910522, 1.4212000370025635, -0.00009999999747378752, 2.428499937057495, -1.0269999504089355, 0.0006000000284984708, 4.256899833679199, -1.7856999635696411, 0.00009999999747378752, -1.229699969291687, -0.5285000205039978, 0, -3.377000093460083, 3.196500062942505, -0.00019999999494757503, -1.2293000221252441, 1.9391000270843506, 0, -3.3773000240325928, -1.7913000583648682, 0.00009999999747378752, 1.2086000442504883, 3.1970999240875244, 0.0003000000142492354, 1.229699969291687, 1.9658000469207764, 0, 3.373300075531006 ]

[ 1, 3, 1, 1, 2, 2, 1, 7, 1, 2, 5, 1, 2, 9, 1, 3, 4, 2, 3, 12, 1, 4, 13, 1, 4, 6, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 16, 1, 7, 8, 2, 8, 10, 1, 8, 11, 1, 9, 17, 1, 9, 10, 2, 10, 18, 1 ]

235.1408

null

NIST

kJ/mol

null

233.92744

kJ/mol