molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_501/PM7_reference

3-Iodo-1-propene

501

0

1

ICC=C

3.1.0

C=CCI

2024.03.5

C=CCI

20240905

[ "PM7" ]

3-Iodo-1-propene H=23.8 HR=NIST

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

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

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

[ -0.0038999998942017555, -0.0017999999690800905, -0.0013000000035390258, 1.0539000034332275, 0.30329999327659607, 0.06199999898672104, -0.5968000292778015, 0.8851000070571899, -0.28299999237060547, -0.5054000020027161, -0.642300009727478, 1.2405999898910522, -0.14350000023841858, -1.3877999782562256, -1.6679999828338623, 1.3796000480651855, -1.0579999685287476, 2.154099941253662, -0.06069999933242798, -1.5667999982833862, 3.103600025177002, 0.3018999993801117, -1.1035000085830688, 2.1965999603271484, -1.5915000438690186, -0.7085000276565552, 1.3260999917984009 ]

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

99.5792

null

NIST

kJ/mol

null

87.910024

kJ/mol

MOPAC_502/PM7_reference

3-Iodo-2-butanone

502

0

1

CC(=O)C(I)C

3.1.0

CC(=O)C(C)I

2024.03.5

CC(C(=O)C)I

20240905

[ "PM7" ]

3-Iodo-2-butanone H=-38.2 HR=NIST

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

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

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

[ -0.12070000171661377, -0.16290000081062317, -0.6378999948501587, 1.059999942779541, 0.24279999732971191, 0.2215999960899353, 1.2246999740600586, 1.7547999620437622, 0.23360000550746918, 2.0501999855041504, 2.342900037765503, 1.3349000215530396, 0.6960999965667725, 2.4430999755859375, -0.6008999943733215, 2.9207000732421875, -0.6435999870300293, -0.5059999823570251, -1.0602999925613403, 0.22059999406337738, -0.2092999964952469, -0.06260000169277191, 0.2612999975681305, -1.6539000272750854, -0.23010000586509705, -1.249400019645691, -0.734499990940094, 0.9473000168800354, -0.1509000062942505, 1.2545000314712524, 2.3024001121520996, 1.63919997215271, 2.1342999935150146, 1.5293999910354614, 3.2004001140594482, 1.7926000356674194, 2.9981000423431396, 2.7397000789642334, 0.933899998664856 ]

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

-159.8288

null

NIST

kJ/mol

null

-171.322248

kJ/mol

MOPAC_503/PM7_reference

3-Iodobenzoic acid

503

0

1

Ic1cccc(c1)C(=O)O

3.1.0

O=C(O)c1cccc(I)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Iodobenzoic acid H=-52.34 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, 1, 6, 1, 1, 8, 1, 1 ]

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

[ 0, 0, 0, 1.393399953842163, 0, 0, 2.1175999641418457, 0, 1.1884000301361084, 1.417199969291687, -0.0005000000237487257, 2.3966000080108643, 0.02070000022649765, -0.0010999999940395355, 2.41729998588562, -0.6833000183105469, -0.0008999999845400453, 1.21589994430542, 2.4321000576019287, 0.00039999998989515007, -1.841599941253662, 1.6474000215530396, -0.00139999995008111, 4.792799949645996, 3.212899923324585, 0.0003000000142492354, 1.2007999420166016, 2.1256000995635986, -0.00039999998989515007, 3.6874001026153564, -0.5105999708175659, -0.0015999999595806003, 3.374300003051758, -1.7734999656677246, -0.0013000000035390258, 1.2237000465393066, 3.4744999408721924, 0.0013000000035390258, 3.5190000534057617, 3.973099946975708, 0.0015999999595806003, 4.37529993057251, -0.5716999769210815, 0.0003000000142492354, -0.9301000237464905 ]

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

-218.99056

null

NIST

kJ/mol

null

-205.170808

kJ/mol

MOPAC_504/PM7_reference

3-Isopropyl benzoic acid

504

0

1

CC(c1cccc(c1)C(=O)O)C

3.1.0

CC(C)c1cccc(C(=O)O)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Isopropyl benzoic acid H=-89.75 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" ]

[ -0.028999999165534973, 0.004800000227987766, -0.09870000183582306, 1.3392000198364258, -0.017100000753998756, -0.37310001254081726, 2.0267999172210693, 1.186400055885315, -0.5029000043869019, 1.351699948310852, 2.3975000381469727, -0.3610999882221222, -0.01759999990463257, 2.4207000732421875, -0.08309999853372574, -0.7078999876976013, 1.215399980545044, 0.05139999836683273, -0.8011000156402588, -1.2378000020980835, 0.03889999911189079, -1.983199954032898, -1.361299991607666, 0.23919999599456787, -0.013500000350177288, -2.341099977493286, -0.08900000154972076, -0.7233999967575073, 3.740000009536743, 0.08869999647140503, -1.0305999517440796, 3.9570999145507812, 1.5765999555587769, -2.0067999362945557, 3.7920000553131104, -0.7491000294685364, 1.8631999492645264, -0.9689000248908997, -0.4837999939918518, 3.0945000648498535, 1.1806999444961548, -0.7156000137329102, 1.9005000591278076, 3.33270001411438, -0.4668999910354614, -1.7786999940872192, 1.2115000486373901, 0.2741999924182892, -0.5169000029563904, -3.1874001026153564, 0.0013000000035390258, -0.05429999902844429, 4.569900035858154, -0.2567000091075897, -0.11460000276565552, 3.9333999156951904, 2.177999973297119, -1.6984000205993652, 3.180500030517578, 1.9673999547958374, -1.51419997215271, 4.924699783325195, 1.7446999549865723, -2.7679998874664307, 3.096100091934204, -0.37770000100135803, -1.8065999746322632, 3.5322999954223633, -1.7954000234603882, -2.4479000568389893, 4.7941999435424805, -0.7335000038146973 ]

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

-375.514

null

NIST

kJ/mol

null

-359.723584

kJ/mol

MOPAC_505/PM7_reference

3-Isopropyl-2-methylphenol

505

0

1

CC(c1cccc(c1C)O)C

3.1.0

Cc1c(O)cccc1C(C)C

2024.03.5

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

20240905

[ "PM7" ]

3-Isopropyl-2-methylphenol H=-43.64 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, 8, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.01269999984651804, -0.011099999770522118, 0.0008999999845400453, 1.337499976158142, 0.016499999910593033, -0.3630000054836273, 1.9847999811172485, 1.2627999782562256, -0.3765999972820282, 1.3421000242233276, 2.458199977874756, -0.05169999971985817, -0.0012000000569969416, 2.403599977493286, 0.3009999990463257, -0.6685000061988831, 1.1827000379562378, 0.32690000534057617, -1.2999000549316406, -1.5501999855041504, 1.482200026512146, -1.9579999446868896, -1.2526999711990356, -0.9444000124931335, 2.1215999126434326, -1.195199966430664, -0.7368000149726868, 3.295799970626831, 1.410599946975708, -0.7088000178337097, -0.46939998865127563, -1.5491000413894653, 2.1981000900268555, -1.7196999788284302, 1.1563999652862549, 0.6054999828338623, 1.8911999464035034, 3.3949999809265137, -0.0794999971985817, -0.795199990272522, -1.3003000020980835, 0.05510000139474869, -2.0092999935150146, -0.7799999713897705, 1.8039000034332275, -1.8068000078201294, -2.5179998874664307, 1.5582000017166138, -1.5963000059127808, -1.0225000381469727, -1.9537999629974365, -2.6946001052856445, -0.4864000082015991, -0.6787999868392944, -2.4823999404907227, -2.2128000259399414, -0.9861000180244446, 1.523300051689148, -2.1191000938415527, -0.7056999802589417, 2.5111000537872314, -1.1217000484466553, -1.763700008392334, 2.966200113296509, -1.3567999601364136, -0.04969999939203262, -0.13770000636577606, -2.163800001144409, -0.2287999987602234, 3.7321999073028564, 0.5552999973297119, -0.9333000183105469, -0.5314000248908997, 3.3194000720977783, 0.5582000017166138 ]

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

-182.58976

null

NIST

kJ/mol

null

-204.664544

kJ/mol

MOPAC_506/PM7_reference

3-Methyl cyclopentene

506

0

1

CC1CCC=C1

3.1.0

CC1C=CCC1

2024.03.5

CC1CCC=C1

20240905

[ "PM7" ]

3-Methyl cyclopentene H=2.31 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 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" ]

[ 0, 0, 0, 1.503499984741211, 0, 0, 1.898300051689148, 0, 1.498900055885315, 0.5659000277519226, -0.13130000233650208, 2.294300079345703, -0.5077000260353088, -0.06530000269412994, 1.235700011253357, 0.3968999981880188, 0.9764999747276306, 3.3315000534057617, -0.5375999808311462, 0.04960000142455101, -0.9283999800682068, 1.9075000286102295, 0.8813999891281128, -0.5257999897003174, 1.902400016784668, -0.8860999941825867, -0.5230000019073486, 2.428800106048584, 0.9266999959945679, 1.7630000114440918, 2.5804998874664307, -0.828499972820282, 1.733299970626831, 0.5297999978065491, -1.1230000257492065, 2.8025999069213867, 0.38920000195503235, 1.9667999744415283, 2.8605000972747803, -0.5464000105857849, 0.867900013923645, 3.8787999153137207, 1.2102999687194824, 0.9634000062942505, 4.065000057220459, -1.5422999858856201, -0.07440000027418137, 1.5214999914169312 ]

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

9.66504

null

NIST

kJ/mol

null

-2.221704

kJ/mol

MOPAC_507/PM7_reference

3-Methyl heptane

507

0

1

CCCCC(CC)C

3.1.0

CCCCC(C)CC

2024.03.5

CCCCC(C)CC

20240905

[ "PM7" ]

3-Methyl heptane HR=NIST H=-50.82

[ 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 ]

[ 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, 1.5291999578475952, 0, 0, 2.0762999057769775, 0, 1.4337999820709229, 3.6098999977111816, 0.005100000184029341, 1.4270999431610107, 4.185999870300293, -0.03970000147819519, 2.856600046157837, 5.684999942779541, -0.3986000120639801, 2.7943999767303467, 6.231500148773193, -0.8029000163078308, 4.163700103759766, 3.9825000762939453, 1.3062000274658203, 3.5618999004364014, -0.4004000127315521, -0.8805000185966492, 0.5142999887466431, -0.4002000093460083, 0.8866999745368958, 0.5038999915122986, -0.39640000462532043, -0.005799999926239252, -1.0211000442504883, 1.9062999486923218, -0.881600022315979, -0.5515999794006348, 1.9062000513076782, 0.883400022983551, -0.5490000247955322, 1.6908999681472778, 0.8792999982833862, 1.982300043106079, 1.700600028038025, -0.8845999836921692, 1.9809000492095947, 3.9760000705718994, -0.8632000088691711, 0.847100019454956, 3.984800100326538, 0.8998000025749207, 0.897599995136261, 3.6526999473571777, -0.8345999717712402, 3.4307000637054443, 5.8404998779296875, -1.2283999919891357, 2.078399896621704, 6.258800029754639, 0.4562999904155731, 2.392199993133545, 6.177499771118164, 0.025200000032782555, 4.878900051116943, 5.669899940490723, -1.6425000429153442, 4.587600231170654, 7.281400203704834, -1.1083999872207642, 4.09499979019165, 4.371099948883057, 1.280400037765503, 4.585599899291992, 4.4934000968933105, 2.1177000999450684, 3.0336999893188477, 2.9209001064300537, 1.5684000253677368, 3.6222000122070312 ]

[ 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, 17, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 8, 1, 6, 19, 1, 6, 20, 1, 6, 7, 1, 7, 23, 1, 7, 22, 1, 7, 21, 1, 8, 25, 1, 8, 26, 1, 8, 24, 1 ]

-212.63088

null

NIST

kJ/mol

null

-201.442864

kJ/mol

MOPAC_508/PM7_reference

3-Methyl hexane

508

0

1

CCCC(CC)C

3.1.0

CCCC(C)CC

2024.03.5

CCCC(C)CC

20240905

[ "PM7" ]

3-Methyl hexane HR=NIST H=-45.96

[ 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, 2.0748000144958496, 0, 1.4341000318527222, 3.615299940109253, 0.048900000751018524, 1.4594999551773071, 4.093999862670898, 0.4120999872684479, 2.8803000450134277, 5.567500114440918, 0.8184999823570251, 2.8987998962402344, 4.2052001953125, -1.2962000370025635, 1.019700050354004, -0.39980000257492065, -0.8777999877929688, 0.5194000005722046, -0.40049999952316284, 0.8894000053405762, 0.4986000061035156, -0.39590001106262207, -0.01209999993443489, -1.021299958229065, 1.9047000408172607, -0.8816999793052673, -0.5526999831199646, 1.906599998474121, 0.8830999732017517, -0.5493999719619751, 1.6612000465393066, 0.868399977684021, 1.9809999465942383, 1.7157000303268433, -0.8937000036239624, 1.9759999513626099, 3.9583001136779785, 0.8432000279426575, 0.7544000148773193, 3.4798998832702637, 1.2421000003814697, 3.279599905014038, 3.925100088119507, -0.44130000472068787, 3.5624001026153564, 6.216800212860107, -0.007300000172108412, 2.587899923324585, 5.759500026702881, 1.6610000133514404, 2.2255001068115234, 5.880799770355225, 1.12090003490448, 3.9042000770568848, 5.300099849700928, -1.2661999464035034, 1.013100028038025, 3.899899959564209, -2.106600046157837, 1.6895999908447266, 3.8798000812530518, -1.5631999969482422, 0.008700000122189522 ]

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

-192.29664

null

NIST

kJ/mol

null

-179.941288

kJ/mol

MOPAC_509/PM7_reference

3-Methyl isoxazole

509

0

1

Cc1ccon1

3.1.0

Cc1ccon1

2024.03.5

CC1=NOC=C1

20240905

[ "PM7" ]

3-Methyl isoxazole H=8.52 HR=NIST

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

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

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

[ 0, 0, 0, 1.3667999505996704, 0, 0, 1.829699993133545, 0, 1.2969000339508057, 0.7440999746322632, 0.00009999999747378752, 2.142699956893921, -0.365200012922287, 0.00039999998989515007, 1.4076999425888062, -1.7312999963760376, 0.000699999975040555, 1.961400032043457, -0.6850000023841858, 0, -0.817300021648407, 2.128000020980835, 0, -0.7468000054359436, -2.2980000972747803, 0.886900007724762, 1.6325000524520874, -2.295799970626831, -0.8894000053405762, 1.6390999555587769, -1.7337000370025635, 0.004699999932199717, 3.0652999877929688 ]

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

35.64768

null

NIST

kJ/mol

null

55.337584

kJ/mol

MOPAC_510/PM7_reference

3-Methyl pentane

510

0

1

CCC(CC)C

3.1.0

CCC(C)CC

2024.03.5

CCC(C)CC

20240905

[ "PM7" ]

3-Methyl pentane H=-41.1 HR=G3-99

[ 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" ]

[ 0.03759999945759773, -0.10279999673366547, -0.04050000011920929, 1.2825000286102295, 0.7666000127792358, 0.1378999948501587, 2.047300100326538, 0.4251999855041504, 1.4335999488830566, 3.443000078201294, 1.080899953842163, 1.3839999437332153, 4.388400077819824, 0.5083000063896179, 2.440200090408325, 1.2660000324249268, 0.9077000021934509, 2.660799980163574, 0.2874000072479248, -1.1691999435424805, -0.01889999955892563, -0.6990000009536743, 0.07980000227689743, 0.7502999901771545, -0.4514999985694885, 0.1031000018119812, -0.9994999766349792, 1.9488999843597412, 0.632099986076355, -0.7350999712944031, 1.0012999773025513, 1.8358999490737915, 0.13930000364780426, 2.173099994659424, -0.6812000274658203, 1.4955999851226807, 3.887399911880493, 0.9344000220298767, 0.3804999887943268, 3.3464999198913574, 2.1745998859405518, 1.5140999555587769, 4.015500068664551, 0.6855000257492065, 3.4547998905181885, 4.516600131988525, -0.5730999708175659, 2.3197999000549316, 5.38040018081665, 0.9685999751091003, 2.371000051498413, 1.794700026512146, 0.6689000129699707, 3.589400053024292, 1.1119999885559082, 1.9914000034332275, 2.6382999420166016, 0.2791999876499176, 0.4350000023841858, 2.7147998809814453 ]

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

-171.9624

null

G3-99

kJ/mol

null

-158.230512

kJ/mol

MOPAC_511/PM7_reference

3-Methyl pyridine

511

0

1

Cc1cccnc1

3.1.0

Cc1cccnc1

2024.03.5

CC1=CC=CN=C1

20240905

[ "PM7" ]

3-Methyl pyridine H=24.76 HR=NIST

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

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

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

[ 0, 0, 0, 1.342900037765503, 0, 0, 2.1043999195098877, 0, 1.1829999685287476, 1.4248000383377075, -0.0005000000237487257, 2.401599884033203, 0.031199999153614044, -0.0007999999797903001, 2.4075000286102295, -0.6453999876976013, -0.0005000000237487257, 1.1821000576019287, 3.5889999866485596, 0.0007999999797903001, 1.1131999492645264, 1.9763000011444092, -0.000699999975040555, 3.340399980545044, -0.5209000110626221, -0.0012000000569969416, 3.342600107192993, -1.739300012588501, -0.0005000000237487257, 1.1265000104904175, 3.967400074005127, -0.8852999806404114, 0.579800009727478, 3.9663000106811523, 0.8863999843597412, 0.5782999992370605, 4.0625, 0.0017999999690800905, 2.1048998832702637, 1.8198000192642212, 0.00019999999494757503, -0.9861999750137329 ]

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

103.59584

null

NIST

kJ/mol

null

92.324144

kJ/mol

MOPAC_512/PM7_reference

3-Methyl-1,2-benzenediol

512

0

1

Oc1c(C)cccc1O

3.1.0

Cc1cccc(O)c1O

2024.03.5

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

20240905

[ "PM7" ]

3-Methyl-1,2-benzenediol H=-71.53 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, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3937000036239624, 0, 0, 2.0703999996185303, 0, 1.228700041770935, 1.371000051498413, 0, 2.4270999431610107, -0.027000000700354576, 0, 2.434499979019165, -0.7073000073432922, -0.00039999998989515007, 1.2231999635696411, 2.177299976348877, -0.0003000000142492354, -1.266700029373169, -0.7671999931335449, -0.0010000000474974513, -1.1211999654769897, -2.0620999336242676, -0.00019999999494757503, 1.1332000494003296, 3.158099889755249, 0, 1.2359999418258667, 1.9107999801635742, 0.0003000000142492354, 3.3724000453948975, -0.5690000057220459, 0.00039999998989515007, 3.3747000694274902, 2.8303000926971436, -0.8853999972343445, -1.3291000127792358, 2.827199935913086, 0.8870999813079834, -1.3307000398635864, 1.5556000471115112, -0.0010999999940395355, -2.1723999977111816, -0.20479999482631683, -0.002099999925121665, -1.9393999576568604, -2.4800000190734863, 0.00039999998989515007, 2.030900001525879 ]

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

-299.28152

null

NIST

kJ/mol

null

-289.19808

kJ/mol

MOPAC_513/PM7_reference

3-Methyl-2,4-pentandione

513

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3-Methyl-2,4-pentandione H=-102.5 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, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.6413000226020813, -0.3061000108718872, 0.4546999931335449, 1.4219000339508057, 0.41589999198913574, -0.5938000082969666, 2.1842000484466553, 1.6729999780654907, -0.1850000023841858, 3.323699951171875, 1.253600001335144, 0.7315999865531921, 4.639100074768066, 0.9725000262260437, 0.07760000228881836, 3.15910005569458, 1.1380000114440918, 1.9187999963760376, 1.4728000164031982, 0.03700000047683716, -1.736199975013733, 1.2618999481201172, 2.662100076675415, 0.5184000134468079, 0.48240000009536743, -1.3609999418258667, 0.18359999358654022, 1.1358000040054321, -0.28110000491142273, 1.4388999938964844, -0.35429999232292175, 0.1451999992132187, 0.5809999704360962, 2.5961999893188477, 2.149399995803833, -1.111899971961975, 5.131800174713135, 1.9004000425338745, -0.24480000138282776, 5.3302001953125, 0.4650999903678894, 0.7695000171661377, 4.529600143432617, 0.33169999718666077, -0.8098999857902527, 0.9868999719619751, 2.3143999576568604, 1.5256999731063843, 1.7473000288009644, 3.638200044631958, 0.6463000178337097, 0.33640000224113464, 2.829200029373169, -0.04600000008940697 ]

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

-428.86

null

NIST

kJ/mol

null

-419.59244

kJ/mol

MOPAC_514/PM7_reference

3-Methyl-2-isopropylphenol

514

0

1

CC(c1c(C)cccc1O)C

3.1.0

Cc1cccc(O)c1C(C)C

2024.03.5

CC(C)C1=C(C)C=CC=C1O

20240905

[ "PM7" ]

3-Methyl-2-isopropylphenol H=-41.0 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 ]

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

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

[ 0.004399999976158142, 0.012199999764561653, 0.017100000753998756, 1.330199956893921, -0.04149999842047691, -0.4372999966144562, 1.948099970817566, 1.1777000427246094, -0.7516999840736389, 1.299299955368042, 2.412899971008301, -0.6380000114440918, -0.013199999928474426, 2.4309000968933105, -0.18950000405311584, -0.6557000279426575, 1.2383999824523926, 0.13689999282360077, 2.5007998943328857, -1.5907000303268433, -2.026900053024292, 3.2385001182556152, -1.4242000579833984, 0.4025000035762787, -0.7441999912261963, -1.2266000509262085, 0.38929998874664307, 3.2281999588012695, 1.2856999635696411, -1.190999984741211, 1.6575000286102295, -1.451300024986267, -2.716099977493286, -1.6832000017166138, 1.2646000385284424, 0.4894999861717224, 1.8306000232696533, 3.3236000537872314, -0.8996999859809875, 2.0571999549865723, -1.350600004196167, -0.5760999917984009, 3.2946999073028564, -0.9107999801635742, -2.3538999557495117, 2.873699903488159, -2.612499952316284, -2.1596999168395996, 2.8854000568389893, -1.3142999410629272, 1.436400055885315, 3.9809000492095947, -0.6363000273704529, 0.2393999993801117, 3.7544000148773193, -2.3873000144958496, 0.3269999921321869, -0.2410999983549118, -1.7668999433517456, 1.205299973487854, -1.7670999765396118, -1.0160000324249268, 0.7311000227928162, -0.8335999846458435, -1.914199948310852, -0.46480000019073486, 1.36489999294281, -2.1939001083374023, -0.31119999289512634, 3.6786000728607178, 0.40630000829696655, -1.2836999893188477, -0.541700005531311, 3.378700017929077, -0.09139999747276306 ]

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

-171.544

null

NIST

kJ/mol

null

-207.564056

kJ/mol

MOPAC_515/PM7_reference

(Z)-3-Methyl-2-pentene

515

0

1

CCC(=CC)C

3.1.0

CC=C(C)CC

2024.03.5

CCC(=CC)C

20240905

[ "PM7" ]

(Z)-3-Methyl-2-pentene H=-14.79 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, 1.4895000457763672, 0, 0, 2.2376999855041504, 0, 1.114400029182434, 1.603700041770935, 0.0005000000237487257, 2.4744999408721924, 2.5766000747680664, 0.0015999999595806003, 3.6528000831604004, 3.7276999950408936, 0.0003000000142492354, 1.0252000093460083, -0.40400001406669617, -0.885200023651123, 0.5127999782562256, -0.4036000072956085, 0.8859000205993652, 0.511900007724762, -0.4124000072479248, 0, -1.0174000263214111, 1.945199966430664, -0.00009999999747378752, -0.9866999983787537, 0.9312000274658203, 0.8837000131607056, 2.5560998916625977, 0.9323999881744385, -0.8834999799728394, 2.5576000213623047, 3.2228000164031982, -0.8830999732017517, 3.643899917602539, 3.2216999530792236, 0.8870999813079834, 3.6428000926971436, 2.0350000858306885, 0.0017000000225380063, 4.606100082397461, 4.154399871826172, 0.8894000053405762, 1.5117000341415405, 4.155900001525879, -0.883899986743927, 1.5190000534057617, 4.089799880981445, -0.0032999999821186066, -0.01140000019222498 ]

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

-61.88136

null

NIST

kJ/mol

null

-71.16984

kJ/mol

MOPAC_516/PM7_reference

3-Methyl-2-phenylbutane-2-ol

516

0

1

CC(C(c1ccccc1)(O)C)C

3.1.0

CC(C)C(C)(O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

3-Methyl-2-phenylbutane-2-ol H=-50.50 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, 6, 6, 8, 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", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.002899999963119626, -0.005799999926239252, 0.03290000185370445, 0.8827999830245972, 0.2515999972820282, 1.0780999660491943, 1.614300012588501, 1.4363000392913818, 1.0952999591827393, 1.4591000080108643, 2.372999906539917, 0.07109999656677246, 0.5782999992370605, 2.109600067138672, -0.9771999716758728, -0.1518000066280365, 0.9225999712944031, -0.9950000047683716, 2.2764999866485596, 3.648699998855591, 0.125, 3.7095000743865967, 3.3951001167297363, -0.4214000105857849, 3.6821000576019287, 2.9475998878479004, -1.8837000131607056, 4.580699920654297, 4.642300128936768, -0.2572999894618988, 1.557800054550171, 4.839799880981445, -0.513700008392334, 2.509000062942505, 3.9651999473571777, 1.4951000213623047, -0.5746999979019165, -0.9309999942779541, 0.01889999955892563, 1.0048999786376953, -0.47429999709129333, 1.8792999982833862, 2.3157999515533447, 1.6342999935150146, 1.9081000089645386, 0.4577000141143799, 2.8252999782562256, -1.7878999710083008, -0.8393999934196472, 0.722599983215332, -1.8137999773025513, 4.14900016784668, 2.573499917984009, 0.20170000195503235, 3.266200065612793, 3.7183001041412354, -2.5404000282287598, 3.0852999687194824, 2.036900043487549, -2.0160000324249268, 4.695000171661377, 2.7274999618530273, -2.2411000728607178, 4.270199775695801, 5.448999881744385, -0.9280999898910522, 4.521200180053711, 5.024099826812744, 0.7718999981880188, 5.631999969482422, 4.420400142669678, -0.4668999910354614, 2.0346999168395996, 5.780600070953369, -0.20550000667572021, 1.5923000574111938, 4.799099922180176, -1.607200026512146, 0.5072000026702881, 4.889599800109863, -0.20980000495910645, 1.6686999797821045, 4.141600131988525, 1.9573999643325806 ]

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

-211.292

null

NIST

kJ/mol

null

-212.162272

kJ/mol

MOPAC_517/PM7_reference

3-Methyl-5-isopropylphenol

517

0

1

Cc1cc(O)cc(c1)C(C)C

3.1.0

Cc1cc(O)cc(C(C)C)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Methyl-5-isopropylphenol H=-50.22 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, 1, 6, 8, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.009999999776482582, -0.001500000013038516, 0.003800000064074993, 1.38100004196167, -0.03799999877810478, 0.2700999975204468, 2.013400077819824, 1.1556999683380127, 0.6152999997138977, 1.3350000381469727, 2.3738999366760254, 0.7046999931335449, -0.031700000166893005, 2.387500047683716, 0.43700000643730164, -0.6888999938964844, 1.2029000520706177, 0.0868000015616417, -0.7736999988555908, 4.22160005569458, 1.9500999450683594, -0.2800999879837036, 4.688700199127197, -0.4862000048160553, -1.7541999816894531, 1.2213000059127808, -0.12250000238418579, -0.6984000205993652, -1.2597999572753906, -0.3693000078201294, 3.3441998958587646, 1.2128000259399414, 0.8891000151634216, -1.1339000463485718, 3.48009991645813, 2.672499895095825, 1.9320000410079956, -0.967199981212616, 0.20999999344348907, 1.8741999864578247, 3.2755000591278076, 0.9786999821662903, -0.8241000175476074, 3.668100118637085, 0.5206999778747559, 0.24690000712871552, 4.492700099945068, 2.2430999279022217, -1.3961999416351318, 5.116799831390381, 2.049499988555908, 0.7531999945640564, 4.97189998626709, -0.25609999895095825, -0.287200003862381, 4.280600070953369, -1.5039000511169434, -0.882099986076355, 5.60290002822876, -0.48730000853538513, -0.6079000234603882, -2.018199920654297, 0.42250001430511475, -0.2786000072956085, -1.6950000524520874, -1.2884000539779663, -1.771299958229065, -1.1069999933242798, -0.5471000075340271, -1.895799994468689, 3.463099956512451, 0.2644999921321869, 3.776599884033203, 0.3285999894142151, 0.8154000043869019 ]

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

-210.12048

null

NIST

kJ/mol

null

-218.417352

kJ/mol

MOPAC_518/PM7_reference

3-Methyl-5-phenyl isoxazole

518

0

1

Cc1noc(c1)c1ccccc1

3.1.0

Cc1cc(-c2ccccc2)on1

2024.03.5

CC1=NOC(=C1)C2=CC=CC=C2

20240905

[ "PM7" ]

3-Methyl-5-phenyl isoxazole H=24.5 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, 7, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3732000589370728, 0, 0, 1.7438000440597534, 0, 1.4014999866485596, 0.638700008392334, -0.0005000000237487257, 2.144200086593628, -0.45320001244544983, -0.00019999999494757503, 1.3118000030517578, -1.0191999673843384, -0.0008999999845400453, -1.020300030708313, -2.3745999336242676, 0.011599999852478504, -0.6692000031471252, -3.3492000102996826, 0.009999999776482582, -1.6628999710083008, -2.9783999919891357, -0.0038999998942017555, -3.0069000720977783, -1.6296000480651855, -0.016200000420212746, -3.3589999675750732, -0.6496000289916992, -0.014800000004470348, -2.370500087738037, 3.112499952316284, 0.0013000000035390258, 1.9500999450683594, 2.0524001121520996, 0.00019999999494757503, -0.8215000033378601, -2.6698999404907227, 0.02280000038444996, 0.38089999556541443, -4.403200149536133, 0.019700000062584877, -1.3890999555587769, -3.742799997329712, -0.0052999998442828655, -3.782099962234497, -1.3408000469207764, -0.027000000700354576, -4.408699989318848, 0.40400001406669617, -0.02449999935925007, -2.6468000411987305, 3.6816000938415527, -0.8792999982833862, 1.611299991607666, 3.6705000400543213, 0.8970999717712402, 1.6330000162124634, 3.1189000606536865, -0.011900000274181366, 3.053499937057495 ]

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

102.508

null

NIST

kJ/mol

null

149.862512

kJ/mol

MOPAC_519/PM7_reference

3-Methyladamantane

519

0

1

CC1C2CC3C4C1C1C(C2)C3CC(C1)C4

3.1.0

CC1C2CC3C4CC5CC3C1C(C5)C4C2

2024.03.5

CC1C2CC3C4CC5CC3C1C(C5)C4C2

20240905

[ "PM7" ]

3-Methyladamantane H=-37.60 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 ]

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

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

[ -0.003800000064074993, -0.005499999970197678, 0.010999999940395355, 1.5398999452590942, -0.0430000014603138, 0.04560000076889992, 2.0840001106262207, 1.402999997138977, 0.012000000104308128, 1.620300054550171, 2.0868000984191895, -1.2936999797821045, 0.07519999891519547, 2.1256000995635986, -1.3243999481201172, -0.4697999954223633, 0.6772000193595886, -1.2934000492095947, -0.3991999924182892, -1.044100046157837, 0.04729999974370003, -0.5306000113487244, 0.7803000211715698, 1.225100040435791, 2.063800096511841, -0.8227999806404114, -1.1714999675750732, 1.8768999576568604, -0.5422000288963318, 0.9800000190734863, 3.1951000690460205, 1.3799999952316284, 0.04259999841451645, 1.5534000396728516, 2.1851999759674072, 1.2258000373840332, 2.0151000022888184, 3.125499963760376, -1.326799988746643, 2.149399995803833, 1.2980999946594238, -2.504499912261963, -0.26260000467300415, 2.627000093460083, -2.2578001022338867, -0.4494999945163727, 2.906599998474121, -0.10830000042915344, -1.5806000232696533, 0.6996999979019165, -1.3178000450134277, 0.05460000038146973, -0.07079999893903732, -2.5380001068115234, 0.014700000174343586, 2.2193000316619873, 1.1887999773025513, -1.6344000101089478, 0.7901999950408936, 1.2211999893188477, -0.2282000035047531, 0.2806999981403351, 2.161099910736084, 1.597000002861023, -0.14090000092983246, -2.4690001010894775, 1.708899974822998, -1.8672000169754028, -1.1374000310897827, 3.166599988937378, -0.8726000189781189, -1.1455999612808228, 1.9579999446868896, 3.212100028991699, 1.2233999967575073, 1.902500033378601, 1.7171000242233276, 2.1624999046325684, 1.8573999404907227, 1.7984999418258667, -3.44350004196167, 3.2530999183654785, 1.281999945640564, -2.494499921798706, -0.08659999817609787, 3.9484000205993652, -0.13920000195503235, -1.5516999959945679, 2.9611001014709473, -0.13770000636577606, -0.22439999878406525, 0.5253000259399414, -3.442699909210205, -0.5788000226020813, -1.4562000036239624, -2.6830999851226807, -0.36640000343322754, 2.7846999168395996, 2.0673000812530518, 1.9802000522613525, -0.7098000049591064, -3.344599962234497, -0.22349999845027924, -1.9586999416351318, -3.5892999172210693, -0.3425999879837036, -2.1059000492095947, -1.8336999416351318, -1.6700999736785889, -1.385200023651123, -2.747299909591675 ]

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

-157.3184

null

NIST

kJ/mol

null

-156.23056

kJ/mol

MOPAC_520/PM7_reference

3-Octanone

520

0

1

CCCCCC(=O)CC

3.1.0

CCCCCC(=O)CC

2024.03.5

CCCCCC(=O)CC

20240905

[ "PM7" ]

3-Octanone H=-80.93 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, 8, 1, 1, 1, 1, 1, 1, 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", "H", "H", "H", "H", "H", "H" ]

[ -0.005400000140070915, 0.0008999999845400453, -0.048500001430511475, 1.3813999891281128, 0.6402000188827515, -0.11879999935626984, 2.1647000312805176, 0.38370001316070557, 1.1753000020980835, 3.5676000118255615, 0.9944999814033508, 1.0928000211715698, 4.343200206756592, 0.7372000217437744, 2.387700080871582, 5.742000102996826, 1.298699975013733, 2.3034000396728516, 6.691699981689453, 0.833299994468689, 3.382999897003174, 7.921299934387207, 1.7314000129699707, 3.4581000804901123, 6.078400135040283, 2.05679988861084, 1.4311000108718872, 0.060100000351667404, -1.0841000080108643, 0.09019999951124191, -0.5920000076293945, 0.4049000144004822, 0.7839000225067139, -0.5730000138282776, 0.18070000410079956, -0.9682999849319458, 1.2882000207901, 1.728600025177002, -0.2964000105857849, 1.938599944114685, 0.23880000412464142, -0.986299991607666, 1.614799976348877, 0.8062999844551086, 2.036799907684326, 2.2328999042510986, -0.7038000226020813, 1.3625999689102173, 4.122099876403809, 0.578000009059906, 0.2295999974012375, 3.5099000930786133, 2.0843000411987305, 0.8982999920845032, 3.815999984741211, 1.2009999752044678, 3.246299982070923, 4.374899864196777, -0.34779998660087585, 2.6059000492095947, 6.178400039672852, 0.7982000112533569, 4.3632001876831055, 6.99399995803833, -0.2117999941110611, 3.1633999347686768, 8.407299995422363, 1.8198000192642212, 2.4751999378204346, 7.655600070953369, 2.7502999305725098, 3.7662999629974365, 8.661199569702148, 1.3458000421524048, 4.166500091552734 ]

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

-338.61112

null

NIST

kJ/mol

null

-330.09668

kJ/mol

MOPAC_521/PM7_reference

3-Octyne

521

0

1

CCCCC#CCC

3.1.0

CCC#CCCCC

2024.03.5

CCCCC#CCC

20240905

[ "PM7" ]

3-Octyne H=14.94 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, 1.5351999998092651, 0, 0, 2.0455000400543213, 0, 1.340000033378601, 2.474900007247925, -0.0005000000237487257, 2.473299980163574, 2.9727001190185547, -0.0044999998062849045, 3.816999912261963, 1.9311000108718872, -0.612500011920929, 4.776700019836426, 2.4577999114990234, -0.6187000274658203, 6.216700077056885, 1.4223999977111816, -1.220900058746338, 7.166600227355957, -0.3953999876976013, -0.8841000199317932, 0.5138000249862671, -0.3953000009059906, 0.8823999762535095, 0.5167999863624573, -0.39660000801086426, 0.0020000000949949026, -1.0200999975204468, 1.9113999605178833, -0.8858000040054321, -0.5641999840736389, 1.9119000434875488, 0.8867999911308289, -0.5622000098228455, 0.9864000082015991, -0.0406000018119812, 4.715199947357178, 1.6806000471115112, -1.6406999826431274, 4.454899787902832, 1.788699984550476, -1.2312999963760376, 8.19890022277832, 2.7090001106262207, 0.4108999967575073, 6.534299850463867, 3.401900053024292, -1.1928999423980713, 6.273799896240234, 1.1805000305175781, -2.253999948501587, 6.8927998542785645, 0.4875999987125397, -0.6492000222206116, 7.154900074005127, 3.231300115585327, 1.0296000242233276, 4.144400119781494, 3.926500082015991, -0.5791000127792358, 3.881500005722046 ]

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

62.50896

null

NIST

kJ/mol

null

67.688752

kJ/mol

MOPAC_522/PM7_reference

3-Oxabicyclo[3,2,2]nonane

522

0

1

O1CC2CCC(C1)CC2

3.1.0

C1CC2CCC1COC2

2024.03.5

C1CC2CCC1COC2

20240905

[ "PM7" ]

3-Oxabicyclo[3,2,2]nonane H=-53.20 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, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "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, 1.5356999635696411, 0, 0, 2.1394999027252197, 0, 1.4133000373840332, 1.0786999464035034, -0.004399999976158142, 2.523699998855591, -0.5439000129699707, 1.1267999410629272, 0.8895999789237976, 0.061000000685453415, 1.1241999864578247, 2.3057000637054443, 0.3644999861717224, -1.3639999628067017, 2.626199960708618, -0.7975000143051147, -1.4412000179290771, 1.830299973487854, -0.5706999897956848, -1.3598999977111816, 0.44029998779296875, -0.3431999981403351, 0.1834000051021576, -1.0490000247955322, 1.9089000225067139, -0.8702999949455261, -0.5703999996185303, 1.892899990081787, 0.8913999795913696, -0.5509999990463257, 2.8122000694274902, -0.8684999942779541, 1.5363999605178833, 2.7820000648498535, 0.8931999802589417, 1.5369999408721924, 1.5994000434875488, 0.1746000051498413, 3.4976000785827637, -1.6447999477386475, 1.0321999788284302, 0.9609000086784363, -0.3481000065803528, 2.100800037384033, 0.40470001101493835, 0.5473999977111816, 2.097100019454956, 2.502500057220459, -0.7516000270843506, 1.027899980545044, 3.0517001152038574, -0.057100001722574234, -1.5211000442504883, 3.6377999782562256, 1.0404000282287598, -2.200700044631958, 2.3808000087738037, -1.5949000120162964, -1.5116000175476074, 0.047600001096725464, 0.07079999893903732, -2.1970999240875244, 0.1177000030875206 ]

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

-222.5888

null

NIST

kJ/mol

null

-229.919168

kJ/mol

MOPAC_523/PM7_reference

3-Penten-2-one

523

0

1

CC=CC(=O)C

3.1.0

CC=CC(C)=O

2024.03.5

CC=CC(=O)C

20240905

[ "PM7" ]

3-Penten-2-one H=-32.6 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, 1.2100000381469727, 0, 0, 1.9907000064849854, 0, 1.2497999668121338, 1.3716000318527222, -0.0008999999845400453, 2.4388999938964844, 2.103300094604492, 0, 3.7314999103546143, 1.98580002784729, -0.0003000000142492354, -1.2858999967575073, 3.07069993019104, 0.0007999999797903001, 1.1492999792099, 0.2770000100135803, -0.0019000000320374966, 2.5032999515533447, 2.759700059890747, -0.8794999718666077, 3.825500011444092, 2.749000072479248, 0.8870000243186951, 3.8296000957489014, 1.4300999641418457, -0.006200000178068876, 4.599800109863281, 2.6349000930786133, 0.8812999725341797, -1.3615000247955322, 2.6198999881744385, -0.8921999931335449, -1.3691999912261963, 1.312000036239624, 0.008700000122189522, -2.1561999320983887 ]

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

-136.3984

null

NIST

kJ/mol

null

-169.067072

kJ/mol

MOPAC_524/PM7_reference

3-Phenyl isoxazole

524

0

1

c1ccc(cc1)c1nocc1

3.1.0

c1ccc(-c2ccon2)cc1

2024.03.5

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

20240905

[ "PM7" ]

3-Phenyl isoxazole H=33.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.3665000200271606, 0, 0, 1.7353999614715576, 0, 1.408400058746338, 0.6177999973297119, -0.0003000000142492354, 2.140000104904175, -0.4629000127315521, 0.00039999998989515007, 1.2971999645233154, 3.0759999752044678, -0.00009999999747378752, 1.972599983215332, 4.195899963378906, -0.002899999963119626, 1.1338000297546387, 5.47629976272583, -0.003000000026077032, 1.6806999444961548, 5.646999835968018, -0.0006000000284984708, 3.0643999576568604, 4.533899784088135, 0.002199999988079071, 3.90339994430542, 3.2516000270843506, 0.002400000113993883, 3.361799955368042, -0.7595999836921692, -0.00019999999494757503, -0.7483000159263611, 2.0459001064300537, 0, -0.8230999708175659, 4.071599960327148, -0.005100000184029341, 0.052400000393390656, 6.34499979019165, -0.005100000184029341, 1.024999976158142, 6.649199962615967, -0.000699999975040555, 3.4890999794006348, 4.665200233459473, 0.004000000189989805, 4.9842000007629395, 2.3784000873565674, 0.0044999998062849045, 4.018700122833252 ]

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

139.3272

null

NIST

kJ/mol

null

199.133296

kJ/mol

MOPAC_525/PM7_reference

3-Pyridinol

525

0

1

Oc1cccnc1

3.1.0

Oc1cccnc1

2024.03.5

C1=CN=CC(=C1)O

20240905

[ "PM7" ]

3-Pyridinol H=-10.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.399399995803833, 0, 0, 2.075500011444092, 0, 1.219499945640564, 1.3095999956130981, -0.00009999999747378752, 2.3828999996185303, -0.10119999945163727, -0.00039999998989515007, 2.3125998973846436, -0.732200026512146, -0.0006000000284984708, 1.1337000131607056, 2.819200038909912, 0.00019999999494757503, 3.6266000270843506, -0.5752999782562256, -0.00009999999747378752, -0.9315000176429749, 1.9500999450683594, 0, -0.9375, 3.1603000164031982, 0.00009999999747378752, 1.2558000087738037, 1.8295999765396118, 0, 3.6338999271392822, -0.7159000039100647, -0.00039999998989515007, 3.2183001041412354 ]

[ 1, 8, 1, 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, 7, 11, 1 ]

-43.5136

null

NIST

kJ/mol

null

-45.33364

kJ/mol

MOPAC_526/PM7_reference

3-Quinolinamine

526

0

1

Nc1cnc2c(c1)cccc2

3.1.0

Nc1cnc2ccccc2c1

2024.03.5

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

20240905

[ "PM7" ]

3-Quinolinamine H=49.81 HR=NIST

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

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

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

[ -0.002899999963119626, -0.0006000000284984708, -0.0026000000070780516, 1.37909996509552, 0.017400000244379044, -0.007199999876320362, 2.0539000034332275, 1.2979999780654907, 0.0010999999940395355, 1.4084999561309814, 2.440000057220459, 0.007300000172108412, 0.030899999663233757, 2.436199903488159, 0.007000000216066837, -0.7105000019073486, 1.2273999452590942, 0.0066999997943639755, -2.128999948501587, 1.294100046157837, 0.008500000461935997, -2.762200117111206, 2.510999917984009, 0.007699999958276749, -2.0171000957489014, 3.717400074005127, 0.006399999838322401, -0.6467000246047974, 3.6882998943328857, 0.006800000090152025, 2.134999990463257, -1.1467000246047974, 0.057999998331069946, -0.5590000152587891, -0.9322999715805054, -0.00039999998989515007, -3.8501999378204346, 2.5689001083374023, 0.007899999618530273, 3.148699998855591, 1.3402999639511108, 0.010599999688565731, -0.04670000076293945, 4.599599838256836, 0.006399999838322401, -2.552299976348877, 4.664599895477295, 0.004999999888241291, 3.095099925994873, -1.110200047492981, -0.2134000062942505, 1.6790000200271606, -2.017899990081787, -0.12150000035762787, -2.6958000659942627, 0.3653999865055084, 0.010499999858438969 ]

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

208.40504

null

NIST

kJ/mol

null

206.576632

kJ/mol

MOPAC_527/PM7_reference

3H-1,2-Benzodithiole-3-thione

527

0

1

S=c1ssc2c1cccc2

3.1.0

S=c1ssc2ccccc12

2024.03.5

C1=CC2=C(C=C1)SSC2=S

20240905

[ "PM7" ]

3H-1,2-Benzodithiole-3-thione H=60 HR=NIST

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

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

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

[ 0, 0, 0, 1.3912999629974365, 0, 0, 2.0992000102996826, 0, 1.2030999660491943, 1.4189000129699707, -0.0006000000284984708, 2.419300079345703, 0.02889999933540821, -0.0017999999690800905, 2.412400007247925, -0.7039999961853027, -0.002300000051036477, 1.2109999656677246, -2.749000072479248, -0.005200000014156103, 2.9590001106262207, -2.1547999382019043, -0.00419999985024333, 1.2811000347137451, -0.904699981212616, -0.002899999963119626, 3.906100034713745, -3.1882998943328857, -0.0052999998442828655, 0.05950000137090683, -0.5371999740600586, 0.00009999999747378752, -0.9524000287055969, 1.9319000244140625, 0.00009999999747378752, -0.9466000199317932, 3.1898000240325928, 0.0005000000237487257, 1.191499948501587, 1.9818999767303467, -0.00009999999747378752, 3.353600025177002 ]

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

251.04

null

NIST

kJ/mol

null

254.809784

kJ/mol

MOPAC_528/PM7_reference

4,4'-Bipyridine

528

0

1

n1ccc(cc1)c1ccncc1

3.1.0

c1cc(-c2ccncc2)ccn1

2024.03.5

C1=CN=CC=C1C2=CC=NC=C2

20240905

[ "PM7" ]

4,4'-Bipyridine H=70.05 HR=NIST

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

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

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

[ 0, 0, 0, 1.345900058746338, 0, 0, 2.1013998985290527, 0, 1.1792000532150269, 1.4249999523162842, 0.006500000134110451, 2.400599956512451, 0.028699999675154686, 0.009100000374019146, 2.409600019454956, -0.6444000005722046, 0.003100000089034438, 1.1818000078201294, 2.1742000579833984, 0.01140000019222498, 3.6635000705718994, 2.0394999980926514, 1.0742000341415405, 4.558899879455566, 2.7748000621795654, 1.0372999906539917, 5.75029993057251, 3.597899913787842, 0.020099999383091927, 6.065299987792969, 3.7204999923706055, -1.0011999607086182, 5.1971001625061035, 3.02839994430542, -1.0463999509811401, 3.9804999828338623, 1.8220000267028809, -0.0007999999797903001, -0.9878000020980835, 3.187299966812134, 0.0010000000474974513, 1.1420999765396118, -1.7395999431610107, 0.0008999999845400453, 1.1268999576568604, 2.711400032043457, 1.8454999923706055, 6.488800048828125, 4.401800155639648, -1.8049999475479126, 5.500999927520752, 3.1501998901367188, -1.8877999782562256, 3.3041000366210938, -0.5234000086784363, 0.010400000028312206, 3.345400094985962, 1.38510000705719, 1.9122999906539917, 4.336400032043457 ]

[ 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, 19, 1, 6, 15, 1, 7, 12, 2, 7, 8, 1, 8, 20, 1, 8, 9, 2, 9, 10, 1, 9, 16, 1, 10, 11, 2, 11, 12, 1, 11, 17, 1, 12, 18, 1 ]

293.0892

null

NIST

kJ/mol

null

267.776

kJ/mol

MOPAC_529/PM7_reference

4,4'-Dimethyl-2,2'-bipyridine

529

0

1

Cc1ccnc(c1)c1nccc(c1)C

3.1.0

Cc1ccnc(-c2cc(C)ccn2)c1

2024.03.5

CC1=CC(=NC=C1)C2=CC(=CC=N2)C

20240905

[ "PM7" ]

4,4'-Dimethyl-2,2'-bipyridine H=50.02 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, 7, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4000999927520752, 0, 0, 2.129499912261963, 0, 1.1277999877929688, 1.4809000492095947, -0.0010000000474974513, 2.3162999153137207, 0.08190000057220459, -0.0019000000320374966, 2.40339994430542, -0.6689000129699707, -0.0010999999940395355, 1.2259999513626099, 2.3355000019073486, 0.00019999999494757503, 3.5280001163482666, 3.734499931335449, 0.008899999782443047, 3.441800117492676, 4.4847002029418945, 0.01080000028014183, 4.61959981918335, 3.815200090408325, 0.0034000000450760126, 5.845300197601318, 2.4149999618530273, -0.00559999980032444, 5.844299793243408, 1.6863000392913818, -0.007000000216066837, 4.71619987487793, -0.5496000051498413, 0.000699999975040555, -0.9348999857902527, 1.9746999740600586, 0.00039999998989515007, -0.9337000250816345, -0.3993000090122223, -0.0032999999821186066, 3.3833000659942627, -2.156399965286255, -0.0010999999940395355, 1.2717000246047974, 4.215799808502197, 0.014299999922513962, 2.4619998931884766, 5.972300052642822, 0.02070000022649765, 4.574699878692627, 4.364099979400635, 0.004600000102072954, 6.780600070953369, 1.8394999504089355, -0.01209999993443489, 6.777400016784668, -2.5731000900268555, 0.885200023651123, 0.7692999839782715, -2.573499917984009, -0.8855000138282776, 0.7666000127792358, -2.5510001182556152, -0.0024999999441206455, 2.29830002784729, 6.395199775695801, -0.8604000210762024, 5.080900192260742, 6.382800102233887, 0.9104999899864197, 5.076000213623047, 6.367099761962891, 0.020600000396370888, 3.5481998920440674 ]

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

209.28368

null

NIST

kJ/mol

null

191.744352

kJ/mol

MOPAC_530/PM7_reference

4,4'-Dimethylbiphenyl

530

0

1

Cc1ccc(cc1)c1ccc(cc1)C

3.1.0

Cc1ccc(-c2ccc(C)cc2)cc1

2024.03.5

CC1=CC=C(C=C1)C2=CC=C(C)C=C2

20240905

[ "PM7" ]

4,4'-Dimethylbiphenyl H=26.6 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 ]

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

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

[ 0, 0, 0, 1.396299958229065, 0, 0, 2.095900058746338, 0, 1.2036000490188599, 1.4036999940872192, -0.004800000227987766, 2.4165000915527344, 0.005900000222027302, -0.009399999864399433, 2.4177000522613525, -0.6920999884605408, -0.0044999998062849045, 1.214900016784668, -1.3870999813079834, -0.8970000147819519, -1.3756999969482422, -1.4299999475479126, 0.8726999759674072, -1.3490999937057495, 2.1403000354766846, -0.0052999998442828655, 3.68530011177063, 1.9742000102996826, -1.0536999702453613, 4.592899799346924, 2.675299882888794, -1.0539000034332275, 5.7957000732421875, 3.543800115585327, -0.0044999998062849045, 6.102200031280518, 3.7077999114990234, 1.0454000234603882, 5.193600177764893, 3.011699914932251, 1.0441999435424805, 3.9897000789642334, -0.7605999708175659, 0.0024999999441206455, -1.2825000286102295, 1.941499948501587, 0, -0.9408000111579895, 3.184799909591675, -0.0017000000225380063, 1.2021000385284424, -0.5333999991416931, -0.010599999688565731, 3.363600015640259, -1.7795000076293945, -0.004100000020116568, 1.2193000316619873, -0.10819999873638153, 0.032099999487400055, -2.164900064468384, 5.384799957275391, 0.011900000274181366, 7.213200092315674, 4.061600208282471, 0.9017000198364258, 7.982800006866455, 4.079400062561035, -0.8641999959945679, 8.018899917602539, 1.2985999584197998, -1.8736000061035156, 4.354400157928467, 2.5439000129699707, -1.8753999471664429, 6.495999813079834, 4.298699855804443, 0.007199999876320362, 7.388299942016602, 4.3815999031066895, 1.8657000064849854, 5.429599761962891, 3.1380999088287354, 1.8633999824523926, 3.2834999561309814 ]

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

111.2944

null

NIST

kJ/mol

null

109.156376

kJ/mol

MOPAC_531/PM7_reference

4,5,9,10-Tetrahydropyrene

531

0

1

c1cc2CCc3c4-c2c(c1)CCc4ccc3

3.1.0

c1cc2c3c(c1)CCc1cccc(c1-3)CC2

2024.03.5

C1CC2=C3C(=CC=C2)CCC4=CC=CC1=C43

20240905

[ "PM7" ]

4,5,9,10-Tetrahydropyrene H=21.6 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.4006999731063843, 0, 0, -2.756500005722046, 0, -0.7591999769210815, -2.200500011444092, 1.1848000288009644, 0.046799998730421066, -0.703499972820282, 1.2111999988555908, 0.018300000578165054, 2.092600107192993, 1.2101999521255493, 0.016300000250339508, 2.129199981689453, -1.3073999881744385, -0.050999999046325684, 1.3695000410079956, -2.4031999111175537, 0.7138000130653381, -0.07069999724626541, -2.4551000595092773, 0.3073999881744385, -0.7281000018119812, -1.2634999752044678, -0.024299999698996544, 1.3895000219345093, 2.412899971008301, 0.03669999912381172, -0.0038999998942017555, 2.4168999195098877, 0.039400000125169754, -2.0820999145507812, -1.2826999425888062, -0.3815000057220459, -2.7727999687194824, -2.4934000968933105, -0.4090999960899353, -2.1161999702453613, -3.6763999462127686, -0.07620000094175339, -0.7698000073432922, -3.660799980163574, 0.2827000021934509, -3.853100061416626, -0.06669999659061432, -0.6176000237464905, -2.6015000343322754, 0.17970000207424164, -1.8463000059127808, -2.5350000858306885, 1.107300043106079, 1.1053999662399292, 3.155900001525879, -1.2127000093460083, 0.35350000858306885, 1.8674999475479126, -3.3803999423980713, 0.5602999925613403, -2.6277999877929688, 2.131700038909912, -0.336899995803833, 3.1793999671936035, 1.2170000076293945, 0.013399999588727951, -3.8229000568389893, -2.516200065612793, -0.6884999871253967, -2.6589999198913574, -4.61959981918335, -0.09640000015497208, -0.267300009727478, -4.588699817657471, 0.5424000024795532, 2.248800039291382, -1.6080000400543213, -1.1158000230789185, 1.4254000186920166, -2.203000068664551, 1.8071999549865723, 1.9322999715805054, 3.356100082397461, 0.05130000039935112, -0.54339998960495, 3.360100030899048, 0.0575999990105629 ]

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

90.3744

null

NIST

kJ/mol

null

114.177176

kJ/mol

MOPAC_532/PM7_reference

4,5-Dihydro-2-methyl oxazole

532

0

1

CC1=NCCO1

3.1.0

CC1=NCCO1

2024.03.5

CC1=NCCO1

20240905

[ "PM7" ]

4,5-Dihydro-2-methyl oxazole H=-31.18 HR=NIST

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

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

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

[ 0, 0, 0, 1.2913000583648682, 0, 0, -0.47760000824928284, 0, -1.3934999704360962, 0.8294000029563904, 0.00019999999494757503, -2.2332000732421875, 1.885599970817566, 0.0008999999845400453, -1.2517999410629272, 2.251499891281128, -0.00039999998989515007, 1.117300033569336, -1.1093000173568726, 0.892300009727478, -1.5693999528884888, -1.1074999570846558, -0.8934999704360962, -1.5699000358581543, 0.9785000085830688, 0.9061999917030334, -2.835400104522705, 0.9778000116348267, -0.9053000211715698, -2.836199998855591, 2.9010000228881836, -0.8919000029563904, 1.0872999429702759, 2.911799907684326, 0.8828999996185303, 1.0788999795913696, 1.7345999479293823, 0.0071000000461936, 2.092900037765503 ]

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

-130.45712

null

NIST

kJ/mol

null

-134.595096

kJ/mol

MOPAC_533/PM7_reference

4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane

533

0

1

CCCC(C(c1ccc(cc1)C(C)(C)C)(CCC)CCC)(c1ccc(cc1)C(C)(C)C)CCC

3.1.0

CCCC(CCC)(c1ccc(C(C)(C)C)cc1)C(CCC)(CCC)c1ccc(C(C)(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane H=-50.8 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, 83, 84, 85, 86, 87, 88 ]

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

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[ 1, 3, 2, 1, 2, 1, 1, 35, 1, 2, 4, 2, 2, 36, 1, 3, 7, 1, 3, 8, 1, 4, 5, 1, 4, 6, 1, 5, 37, 1, 5, 7, 2, 6, 11, 1, 6, 9, 1, 6, 10, 1, 7, 38, 1, 8, 14, 1, 8, 13, 1, 8, 12, 1, 9, 41, 1, 9, 39, 1, 9, 40, 1, 10, 43, 1, 10, 42, 1, 10, 44, 1, 11, 46, 1, 11, 47, 1, 11, 45, 1, 12, 48, 1, 12, 16, 1, 12, 49, 1, 13, 19, 1, 13, 17, 1, 13, 18, 1, 14, 50, 1, 14, 21, 1, 14, 51, 1, 15, 16, 1, 15, 53, 1, 15, 52, 1, 15, 54, 1, 16, 56, 1, 16, 55, 1, 17, 22, 2, 17, 23, 1, 18, 58, 1, 18, 29, 1, 18, 57, 1, 19, 59, 1, 19, 60, 1, 19, 30, 1, 20, 63, 1, 20, 62, 1, 20, 61, 1, 20, 21, 1, 21, 64, 1, 21, 65, 1, 22, 66, 1, 22, 24, 1, 23, 26, 2, 23, 67, 1, 24, 68, 1, 24, 25, 2, 25, 27, 1, 25, 26, 1, 26, 69, 1, 27, 32, 1, 27, 34, 1, 27, 33, 1, 28, 29, 1, 28, 70, 1, 28, 71, 1, 28, 72, 1, 29, 74, 1, 29, 73, 1, 30, 31, 1, 30, 75, 1, 30, 76, 1, 31, 77, 1, 31, 78, 1, 31, 79, 1, 32, 81, 1, 32, 80, 1, 32, 82, 1, 33, 83, 1, 33, 84, 1, 33, 85, 1, 34, 87, 1, 34, 86, 1, 34, 88, 1 ]

-212.5472

null

NIST

kJ/mol

null

-276.244416

kJ/mol

MOPAC_534/PM7_reference

4,5-Tetramethylene-1,3-dithiol-2-thione

534

0

1

S=c1sc2c(s1)CCCC2

3.1.0

S=c1sc2c(s1)CCCC2

2024.03.5

C1CCC2=C(C1)SC(=S)S2

20240905

[ "PM7" ]

4,5-Tetramethylene-1,3-dithiol-2-thione H=29.54 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, 16, 6, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5403000116348267, 0, 0, 2.080399990081787, 0, 1.4342999458312988, 1.6497999429702759, -1.277999997138977, 2.177999973297119, 0.20980000495910645, -1.5556999444961548, 1.9469000101089478, -0.5217999815940857, -0.9975000023841858, 0.9677000045776367, -2.2160000801086426, -1.4799000024795532, 0.8622000217437744, -2.209399938583374, -2.609299898147583, 2.2316999435424805, -0.6129000186920166, -2.708400011062622, 3.000999927520752, -3.4869000911712646, -3.436300039291382, 2.713900089263916, -0.3718999922275543, 1.0164999961853027, 0.26339998841285706, -0.3644999861717224, -0.19059999287128448, -1.0324000120162964, 1.9175000190734863, 0.878600001335144, -0.554099977016449, 1.913699984550476, -0.88919997215271, -0.5437999963760376, 1.7096999883651733, 0.891700029373169, 1.9757000207901, 3.182800054550171, 0.0803999975323677, 1.430299997329712, 1.885599970817566, -1.1689000129699707, 3.2583999633789062, 2.2637999057769775, -2.1379001140594482, 1.8243999481201172 ]

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

123.59536

null

NIST

kJ/mol

null

125.465608

kJ/mol

MOPAC_535/PM7_reference

4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazine

535

0

1

CSC1=NC(=[N]=C([N]1)NC(C)C)NC(C)C

3.1.0

CSC1=NC(NC(C)C)=[N+]=C(NC(C)C)[N-]1

2024.03.5

CC(C)NC1=[N]=C(NC(C)C)[N]C(=N1)SC

20240905

[ "PM7" ]

4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazine H=1.6 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 ]

[ 7, 6, 7, 6, 7, 6, 7, 6, 6, 6, 7, 6, 6, 6, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.027799999341368675, -0.019600000232458115, -0.032099999487400055, 1.3858000040054321, -0.0414000004529953, 0.12960000336170197, 2.1614999771118164, 1.0968999862670898, 0.2806999981403351, 1.489799976348877, 2.265199899673462, 0.2928999960422516, 0.15520000457763672, 2.402899980545044, 0.15809999406337738, -0.5519000291824341, 1.229099988937378, -0.0031999999191612005, -1.9016000032424927, 1.2660000324249268, -0.1469999998807907, -2.6659998893737793, 2.527100086212158, -0.15109999477863312, -3.3498001098632812, 2.686199903488159, -1.5162999629974365, -3.698199987411499, 2.476599931716919, 0.984000027179718, 2.0485000610351562, -1.2299000024795532, 0.19509999454021454, 1.3760000467300415, -2.5074000358581543, -0.1143999993801117, 1.319200038909912, -2.7265000343322754, -1.6325000524520874, 2.1621999740600586, -3.6284000873565674, 0.5781999826431274, 2.3933000564575195, 3.777600049972534, 0.4986000061035156, 4.105899810791016, 3.200000047683716, 0.6765000224113464, -2.4045000076293945, 0.3978999853134155, -0.2734000086784363, -1.9607000350952148, 3.390899896621704, 0.019099999219179153, -4.048999786376953, 1.8712999820709229, -1.7273000478744507, -2.608299970626831, 2.704400062561035, -2.325900077819824, -3.908099889755249, 3.6270999908447266, -1.5628999471664429, -4.4105000495910645, 1.6553000211715698, 0.8603000044822693, -3.2049999237060547, 2.3436999320983887, 1.9564000368118286, -4.2692999839782715, 3.4100000858306885, 1.0312000513076782, 3.0613999366760254, -1.212399959564209, 0.19259999692440033, 0.32820001244544983, -2.4618000984191895, 0.2971000075340271, 2.313199996948242, -2.720400094985962, -2.089400053024292, 0.7275000214576721, -1.9352999925613403, -2.1149001121520996, 0.8428999781608582, -3.6821999549865723, -1.8740999698638916, 2.2560999393463135, -3.4409000873565674, 1.6557999849319458, 3.1719000339508057, -3.7404000759124756, 0.1695999950170517, 1.648800015449524, -4.588799953460693, 0.45649999380111694, 4.214200019836426, 2.4828999042510986, 1.5012999773025513, 4.463099956512451, 2.6944000720977783, -0.22949999570846558, 4.745200157165527, 4.066199779510498, 0.8762999773025513 ]

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

6.6944

null

NIST

kJ/mol

null

21.88232

kJ/mol

MOPAC_536/PM7_reference

4-(-1-Methylethyl)-phenol

536

0

1

CC(c1ccc(cc1)O)C

3.1.0

CC(C)c1ccc(O)cc1

2024.03.5

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

20240905

[ "PM7" ]

4-(-1-Methylethyl)-phenol H=-41.9 HR=NIST

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

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

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

[ 0.0024999999441206455, -0.009700000286102295, -0.0031999999191612005, 1.3890000581741333, -0.021700000390410423, 0.07819999754428864, 2.080699920654297, 1.034999966621399, 0.6815999746322632, 1.3696000576019287, 2.115000009536743, 1.208299994468689, -0.020999999716877937, 2.1533000469207764, 1.1399999856948853, -0.6818000078201294, 1.0849000215530396, 0.5335000157356262, -2.0369999408721924, 1.0341999530792236, 0.4205000102519989, 4.049200057983398, 0.986299991607666, 2.216099977493286, 4.190999984741211, 2.1745998859405518, -0.008700000122189522, -0.5715000033378601, 2.9923999309539795, 1.549299955368042, -0.5497999787330627, -0.821399986743927, -0.4681999981403351, 1.9421000480651855, -0.8651999831199646, -0.3343000113964081, 3.5845999717712402, 0.9890000224113464, 0.7533000111579895, 1.9057999849319458, 2.9393999576568604, 1.6771999597549438, -2.47189998626709, 1.8265000581741333, 0.8158000111579895, 3.596400022506714, 0.1565999984741211, 2.770900011062622, 3.774199962615967, 1.9128999710083008, 2.7309000492095947, 5.13700008392334, 0.8812999725341797, 2.284600019454956, 3.9202001094818115, 3.132200002670288, 0.4478999972343445, 3.83870005607605, 2.1949000358581543, -1.0465999841690063, 5.284299850463867, 2.116499900817871, -0.027000000700354576, 3.952199935913086, 0.04540000110864639, 0.27309998869895935 ]

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 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, 18, 1, 8, 17, 1, 8, 16, 1, 9, 20, 1, 9, 21, 1, 9, 19, 1, 9, 13, 1, 13, 22, 1 ]

-175.3096

null

NIST

kJ/mol

null

-172.974928

kJ/mol

MOPAC_537/PM7_reference

4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy

537

0

2

OC1CC(C)(C)N(C(C1)(C)C)[O]

3.1.0

CC1(C)CC(O)CC(C)(C)N1[O-]

2024.03.5

CC1(C)CC(CC(C)(C)N1[O])O

20240905

[ "PM7" ]

4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy H=-69.6 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 ]

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

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

[ 0, 0, 0, 1.4921000003814697, 0, 0, 2.033400058746338, 0, 1.441100001335144, 1.3202999830245972, 1.030400037765503, 2.3176000118255615, -0.17890000343322754, 0.7225000262260437, 2.374500036239624, -0.8238000273704529, 0.7696999907493591, 0.9764999747276306, 1.9479000568389893, -1.2899999618530273, -0.7055000066757202, 2.007999897003174, 1.2204999923706055, -0.7818999886512756, -2.2067999839782715, 0.09640000015497208, 1.0378999710083008, -0.9836999773979187, 2.220900058746338, 0.49140000343322754, -0.5449000000953674, -0.243599995970726, -1.0976999998092651, 1.8941999673843384, 0.8500000238418579, 3.60260009765625, 3.123800039291382, 0.19349999725818634, 1.4378999471664429, 1.9214999675750732, -1.0045000314712524, 1.899899959564209, -0.7014999985694885, 1.4239000082015991, 3.048099994659424, -0.32199999690055847, -0.2818000018596649, 2.8257999420166016, 1.5393999814987183, -2.1802000999450684, -0.2125999927520752, 1.5830999612808228, -1.3169000148773193, -1.7430000305175781, 3.0373001098632812, -1.3725999593734741, -0.7228999733924866, 1.5401999950408936, 1.267300009727478, -1.7762000560760498, 1.7898000478744507, 2.162600040435791, -0.27300000190734863, 3.091200113296509, 1.1638000011444092, -0.930899977684021, -2.6960999965667725, 0.125900000333786, 0.05249999836087227, -2.1249001026153564, -0.9632999897003174, 1.3066999912261963, -2.8622000217437744, 0.5892000198364258, 1.7590999603271484, -0.04360000044107437, 2.7772998809814453, 0.5248000025749207, -1.337499976158142, 2.2418999671936035, -0.5501000285148621, -1.7168999910354614, 2.7616000175476074, 1.0978000164031982, 1.4812999963760376, 1.444700002670288, 4.25540018081665, 1.5242999792099, 2.0739998817443848, 1.9946999549865723 ]

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

-291.2064

null

NIST

kJ/mol

null

-327.653224

kJ/mol

MOPAC_538/PM7_reference

4-Amino-2(1H)-pyrimidinone

538

0

1

N[C]1C=CN=[C](=N1)O

3.1.0

null

2024.03.5

C1=CN=C(=N[C]1N)O

20240905

[ "PM7" ]

4-Amino-2(1H)-pyrimidinone H=-14.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.3502999544143677, 0, 0, 2.1089000701904297, 0, 1.1691999435424805, 1.404099941253662, -0.00039999998989515007, 2.400899887084961, 0.03530000150203705, -0.0012000000569969416, 2.434799909591675, -0.5856000185012817, -0.000699999975040555, 1.2267999649047852, -1.926300048828125, -0.002099999925121665, 1.2268999814987183, 2.0322999954223633, 0.00009999999747378752, 3.614500045776367, 1.816100001335144, 0.00019999999494757503, -0.9957000017166138, 3.1874001026153564, 0.0003000000142492354, 1.1383999586105347, -2.278599977493286, -0.0032999999821186066, 2.170099973678589, 1.4962999820709229, -0.0003000000142492354, 4.460599899291992, 3.0251998901367188, 0.0008999999845400453, 3.6821000576019287 ]

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

-59.4128

null

NIST

kJ/mol

null

-43.739536

kJ/mol

MOPAC_539/PM7_reference

4-Aminobutanoic acid

539

0

1

NCCCC(=O)O

3.1.0

NCCCC(=O)O

2024.03.5

C(CC(=O)O)CN

20240905

[ "PM7" ]

4-Aminobutanoic acid H=-105.0 HR=NIST

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

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

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

[ -0.042100001126527786, 0.03799999877810478, -0.10809999704360962, 1.4088000059127808, 0.08110000193119049, -0.39649999141693115, 1.9088000059127808, 1.5206999778747559, -0.18400000035762787, 3.4316999912261963, 1.5755000114440918, -0.30329999327659607, 3.9082000255584717, 2.988800048828125, -0.21610000729560852, 5.2677998542785645, 3.0162999629974365, -0.1370999962091446, 3.2781999111175537, 4.0117998123168945, -0.21299999952316284, -0.5649999976158142, 0.6462000012397766, -0.7159000039100647, -0.41019999980926514, -0.8949000239372253, -0.1809999942779541, 1.6582000255584717, -0.26649999618530273, -1.4213000535964966, 1.9160000085830688, -0.6083999872207642, 0.3151000142097473, 1.4349000453948975, 2.2111001014709473, -0.9097999930381775, 1.5785000324249268, 1.8858000040054321, 0.8122000098228455, 3.7746999263763428, 1.127500057220459, -1.2620999813079834, 3.9144999980926514, 0.9634000062942505, 0.49079999327659607, 5.642600059509277, 3.928999900817871, -0.08489999920129776 ]

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

-439.32

null

NIST

kJ/mol

null

-428.228216

kJ/mol

MOPAC_540/PM7_reference

4-Aminopyridine

540

0

1

Nc1ccncc1

3.1.0

Nc1ccncc1

2024.03.5

C1=CN=CC=C1N

20240905

[ "PM7" ]

4-Aminopyridine H=31.05 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, 3.6730000972747803, 0, 0, 2.3694000244140625, 0, 0.4943000078201294, 1.305999994277954, 0, -0.4334000051021576, 1.6028000116348267, -0.00009999999747378752, -1.8135000467300415, 2.943000078201294, -0.00009999999747378752, -2.1963000297546387, 3.96589994430542, 0, -1.31659996509552, -0.22050000727176666, 0.00009999999747378752, 0.9693999886512756, -0.7554000020027161, 0, -0.646399974822998, 2.1837000846862793, -0.00009999999747378752, 1.5597000122070312, 0.8154000043869019, -0.00009999999747378752, -2.5546000003814697, 3.2339000701904297, -0.0003000000142492354, -3.2546000480651855, 4.53849983215332, -0.00009999999747378752, 0.6744999885559082 ]

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

129.9132

null

NIST

kJ/mol

null

116.507664

kJ/mol

MOPAC_541/PM7_reference

4-Chlorobenzoic acid

541

0

1

OC(=O)c1ccc(cc1)Cl

3.1.0

O=C(O)c1ccc(Cl)cc1

2024.03.5

C1=CC(=CC=C1C(=O)O)Cl

20240905

[ "PM7" ]

4-Chlorobenzoic acid H=-81.5 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.0951999425888062, 0, 0, 1.8008999824523926, 0, 1.2002999782562256, 3.190000057220459, -0.00009999999747378752, 1.146399974822998, 3.900599956512451, -0.00019999999494757503, -0.04780000075697899, 3.185800075531006, -0.00019999999494757503, -1.243899941444397, 1.7891000509262085, 0.00009999999747378752, -1.2148000001907349, 0.9984999895095825, 0.00019999999494757503, -2.454699993133545, -0.20090000331401825, 0.0003000000142492354, -2.567500114440918, 1.2699999809265137, 0.00009999999747378752, 2.1524999141693115, 4.063600063323975, -0.00009999999747378752, 2.615600109100342, 4.990699768066406, -0.00039999998989515007, -0.057500001043081284, 3.71589994430542, -0.00039999998989515007, -2.201200008392334, 1.7928999662399292, 0.00009999999747378752, -3.5589001178741455, 1.2795000076293945, 0.00019999999494757503, -4.405799865722656 ]

[ 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 ]

-340.996

null

WHSMC03

kJ/mol

null

-314.398312

kJ/mol

MOPAC_542/PM7_reference

4-Chlorophenol

542

0

1

Oc1ccc(cc1)Cl

3.1.0

Oc1ccc(Cl)cc1

2024.03.5

C1=CC(=CC=C1O)Cl

20240905

[ "PM7" ]

4-Chlorophenol H=-34.8 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.0851000547409058, 0, 0, 1.7930999994277954, 0, 1.2007999420166016, 3.1807000637054443, -0.0006000000284984708, 1.1576000452041626, 3.9017999172210693, -0.00139999995008111, -0.034699998795986176, 3.2067999839782715, -0.0013000000035390258, -1.2364000082015991, 1.8051999807357788, -0.0007999999797903001, -1.1969000101089478, 1.2003999948501587, -0.00039999998989515007, -2.4112000465393066, 1.2575000524520874, 0.0005000000237487257, 2.151400089263916, 4.045899868011475, -0.000699999975040555, 2.632999897003174, 4.993299961090088, -0.0020000000949949026, -0.02979999966919422, 3.720400094985962, -0.0020000000949949026, -2.19569993019104, 0.21449999511241913, 0.0007999999797903001, -2.3406999111175537 ]

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

-145.6032

null

WHSMC03

kJ/mol

null

-131.29392

kJ/mol

MOPAC_543/PM7_reference

4-Cyanopyridine

543

0

1

N#Cc1ccncc1

3.1.0

N#Cc1ccncc1

2024.03.5

C1=CN=CC=C1C#N

20240905

[ "PM7" ]

4-Cyanopyridine H=67.76 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, 1.3451999425888062, 0, 0, 2.1008999347686768, 0, 1.180299997329712, 1.4160000085830688, -0.00039999998989515007, 2.3982999324798584, 0.01860000006854534, -0.000699999975040555, 2.40939998626709, -0.6499999761581421, -0.00019999999494757503, 1.177899956703186, 2.139899969100952, -0.0006000000284984708, 3.6242001056671143, 2.7281999588012695, -0.0008999999845400453, 4.620200157165527, 1.82260000705719, 0, -0.9886000156402588, 3.1882998943328857, 0.0003000000142492354, 1.1456999778747559, -1.7461999654769897, 0, 1.118499994277954, -0.5371000170707703, -0.0010999999940395355, 3.344899892807007 ]

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

283.50784

null

NIST

kJ/mol

null

271.545784

kJ/mol

MOPAC_544/PM7_reference

4-Ethyl phenol

544

0

1

CCc1ccc(cc1)O

3.1.0

CCc1ccc(O)cc1

2024.03.5

CCC1=CC=C(C=C1)O

20240905

[ "PM7" ]

4-Ethyl phenol H=-34.48 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, 1.5318000316619873, 0, 0, 2.047600030899048, 0, 1.406499981880188, 2.248699903488159, 1.2070000171661377, 2.077899932861328, 2.715100049972534, 1.218999981880188, 3.3905999660491943, 2.97160005569458, -0.0035000001080334187, 4.011099815368652, 2.775700092315674, -1.2279000282287598, 3.3633999824523926, 2.311800003051758, -1.212399959564209, 2.0546998977661133, 3.428999900817871, -0.09239999949932098, 5.289400100708008, -0.3968999981880188, -0.8799999952316284, 0.5199000239372253, -0.3977000117301941, 0.8848999738693237, 0.5103999972343445, -0.3986000120639801, -0.00570000009611249, -1.0195000171661377, 1.909000039100647, -0.8791999816894531, -0.5605000257492065, 1.9092999696731567, 0.8806999921798706, -0.5582000017166138, 2.0392000675201416, 2.149199962615967, 1.5734000205993652, 2.8729000091552734, 2.156100034713745, 3.911799907684326, 2.9872000217437744, -2.157399892807007, 3.8850998878479004, 2.1500000953674316, -2.152600049972534, 1.5285999774932861, 3.5499000549316406, 0.7949000000953674, 5.703100204467773 ]

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

-144.26432

null

NIST

kJ/mol

null

-150.862488

kJ/mol

MOPAC_545/PM7_reference

4-Ethylbenzoic acid

545

0

1

CCc1ccc(cc1)C(=O)O

3.1.0

CCc1ccc(C(=O)O)cc1

2024.03.5

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

20240905

[ "PM7" ]

4-Ethylbenzoic acid H=-84.99 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, 1.396399974822998, 0, 0, 2.085099935531616, 0, 1.208799958229065, 1.3827999830245972, 0.0017000000225380063, 2.4175000190734863, -0.015699999406933784, 0.003000000026077032, 2.411799907684326, -0.7074999809265137, 0.00139999995008111, 1.2062000036239624, -0.7694000005722046, -0.0034000000450760126, -1.248900055885315, 0.039900001138448715, 0.009399999864399433, -2.3447999954223633, -1.9668999910354614, -0.015399999916553497, -1.3863999843597412, 2.1273999214172363, 0.019600000232458115, 3.7177000045776367, 2.3784000873565674, 1.4657000303268433, 4.151400089263916, 1.944599986076355, -0.000699999975040555, -0.9458000063896179, 3.1730000972747803, 0.001500000013038516, 1.2129000425338745, -0.5629000067710876, 0.006800000090152025, 3.352400064468384, -1.801300048828125, 0.00039999998989515007, 1.1934000253677368, -0.4641999900341034, 0.0066999997943639755, -3.196000099182129, 1.5633000135421753, -0.521399974822998, 4.505000114440918, 3.09089994430542, -0.5232999920845032, 3.630000114440918, 2.924099922180176, 1.5068999528884888, 5.100599765777588, 1.437000036239624, 2.012500047683716, 4.285299777984619, 2.9683001041412354, 2.010999917984009, 3.4047000408172607 ]

[ 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, 10, 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, 21, 1, 11, 20, 1, 11, 19, 1 ]

-355.59816

null

NIST

kJ/mol

null

-339.6362

kJ/mol

MOPAC_546/PM7_reference

4-Heptanone

546

0

1

CCCC(=O)CCC

3.1.0

CCCC(=O)CCC

2024.03.5

CCCC(=O)CCC

20240905

[ "PM7" ]

4-Heptanone H=-71.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.204800009727478, 0, 0, 2.0060999393463135, 0, 1.2791999578475952, 1.0850000381469727, -0.0027000000700354576, 2.5037999153137207, 1.8925000429153442, -0.0017000000225380063, 3.7994000911712646, 2.0058000087738037, 0.000699999975040555, -1.2793999910354614, 1.0848000049591064, -0.005799999926239252, -2.503999948501587, 1.8920999765396118, -0.004699999932199717, -3.799499988555908, 2.6777000427246094, -0.8808000087738037, 1.3032000064849854, 2.6730000972747803, 0.8845999836921692, 1.3049999475479126, 0.40799999237060547, 0.8743000030517578, 2.466900110244751, 0.4124000072479248, -0.8831999897956848, 2.4665000438690186, 2.538100004196167, -0.8834999799728394, 3.8742001056671143, 2.5306999683380127, 0.885200023651123, 3.87719988822937, 1.231600046157837, -0.005799999926239252, 4.6743998527526855, 2.671600103378296, 0.8859000205993652, -1.3061000108718872, 2.6786999702453613, -0.8794000148773193, -1.3027000427246094, 0.41339999437332153, -0.8870999813079834, -2.4646999835968018, 0.4065000116825104, 0.8704000115394592, -2.4688000679016113, 2.528899908065796, 0.8831999897956848, -3.878200054168701, 2.5392000675201416, -0.8855000138282776, -3.873500108718872, 1.2312999963760376, -0.010999999940395355, -4.674600124359131 ]

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

-298.3192

null

NIST

kJ/mol

null

-310.226864

kJ/mol

MOPAC_547/PM7_reference

4-Hydroxy-2-methylpyridine

547

0

1

Oc1ccnc(c1)C

3.1.0

Cc1cc(O)ccn1

2024.03.5

CC1=CC(=CC=N1)O

20240905

[ "PM7" ]

4-Hydroxy-2-methylpyridine H=-17.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.0979000329971313, 0, 0, 1.8285000324249268, 0, 1.188599944114685, 3.224100112915039, 0.00039999998989515007, 1.0720000267028809, 3.849600076675415, 0.0010000000474974513, -0.17499999701976776, 3.021199941635132, 0.0010999999940395355, -1.309399962425232, 1.6729999780654907, 0.00039999998989515007, -1.2204999923706055, 4.9257001876831055, 0.00139999995008111, -0.2752000093460083, 4.890999794006348, 0.0005000000237487257, 2.1001999378204346, 1.3517999649047852, -0.0005000000237487257, 2.1619999408721924, 3.9100000858306885, 0.00019999999494757503, 2.2363998889923096, 3.603800058364868, 0.002400000113993883, -2.6826000213623047, 4.227399826049805, 0.8920000195503235, -2.8522000312805176, 4.229300022125244, -0.885699987411499, -2.853300094604492, 2.819499969482422, 0.002099999925121665, -3.4598000049591064 ]

[ 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, 9, 11, 1, 12, 15, 1, 12, 14, 1, 12, 13, 1 ]

-71.5464

null

NIST

kJ/mol

null

-101.700488

kJ/mol

MOPAC_548/PM7_reference

4-Hydroxy-4-methylpentan-2-one

548

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

4-Hydroxy-4-methylpentan-2-one H=-116.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.4993000030517578, 0, 0, 2.126499891281128, 0, 1.0339000225067139, 2.1747000217437744, 0.011099999770522118, -1.344099998474121, 3.552999973297119, -0.699400007724762, -1.3250000476837158, 4.403299808502197, -0.04230000078678131, -0.41440001130104065, 3.4123001098632812, -2.1698999404907227, -0.9168999791145325, 4.250999927520752, -0.5534999966621399, -2.680299997329712, -0.3903999924659729, -0.984499990940094, -0.29440000653266907, -0.41530001163482666, 0.7444999814033508, -0.6898999810218811, -0.399399995803833, 0.21639999747276306, 1.0038000345230103, 1.5339000225067139, -0.43470001220703125, -2.1242001056671143, 2.3294999599456787, 1.0709999799728394, -1.645400047302246, 3.962899923324585, 0.03590000048279762, 0.4641000032424927, 2.9502999782562256, -2.269200086593628, 0.07249999791383743, 2.8180999755859375, -2.7397000789642334, -1.6340999603271484, 4.402599811553955, -2.639699935913086, -0.8475000262260437, 3.6796000003814697, -1.016800045967102, -3.4869000911712646, 4.416500091552734, 0.5024999976158142, -2.9263999462127686, 5.244699954986572, -1.0210000276565552, -2.64739990234375 ]

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

-486.1808

null

NIST

kJ/mol

null

-495.519488

kJ/mol

MOPAC_549/PM7_reference

4-Iodobenzoic acid

549

0

1

OC(=O)c1ccc(cc1)I

3.1.0

O=C(O)c1ccc(I)cc1

2024.03.5

C1=CC(=CC=C1C(=O)O)I

20240905

[ "PM7" ]

4-Iodobenzoic acid H=-51.53 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, 1, 6, 1, 1, 8, 1, 1 ]

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

[ 0, 0, 0, 1.3926000595092773, 0, 0, 2.0706000328063965, 0, 1.2180999517440796, 1.3489999771118164, 0.00009999999747378752, 2.412600040435791, -0.04830000177025795, 0.00019999999494757503, 2.399899959564209, -0.7311999797821045, 0.00009999999747378752, 1.1858999729156494, -1.0317000150680542, 0.00009999999747378752, -1.847599983215332, 1.523900032043457, -0.0008999999845400453, 4.8130998611450195, 3.164900064468384, -0.00009999999747378752, 1.2364000082015991, 2.026700019836426, -0.00009999999747378752, 3.718400001525879, -0.6014000177383423, 0.00039999998989515007, 3.3452999591827393, -1.8219000101089478, 0.00019999999494757503, 1.1897000074386597, 3.380199909210205, 0.0006000000284984708, 3.583199977874756, 1.9674999713897705, 0, -0.9266999959945679, 3.8564999103546143, 0.0005000000237487257, 4.451700210571289 ]

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

-215.60152

null

NIST

kJ/mol

null

-206.10384

kJ/mol

MOPAC_550/PM7_reference

4-Isopropyl benzoic acid

550

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

4-Isopropyl benzoic acid H=-91.47 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" ]

[ -0.002099999925121665, 0.006000000052154064, -0.06159999966621399, 1.3509999513626099, 0.037300001829862595, -0.4043999910354614, 2.0295000076293945, 1.2516000270843506, -0.4212000072002411, 1.3657000064849854, 2.4363999366760254, -0.09019999951124191, 0.009200000204145908, 2.39739990234375, 0.24959999322891235, -0.6753000020980835, 1.1877000331878662, 0.2623000144958496, -0.7608000040054321, -1.2490999698638916, -0.02800000086426735, -1.9364999532699585, -1.402400016784668, 0.19110000133514404, 0.028599999845027924, -2.3297998905181885, -0.2824999988079071, 2.077399969100952, 3.7646000385284424, -0.11620000004768372, 2.23580002784729, 4.212600231170654, -1.5753999948501587, 3.4388999938964844, 3.6867001056671143, 0.5828999876976013, 1.8738000392913818, -0.888700008392334, -0.6583999991416931, 3.0822999477386475, 1.2768000364303589, -0.6948999762535095, -0.5159000158309937, 3.3162999153137207, 0.5033000111579895, -1.7366000413894653, 1.1536999940872192, 0.5239999890327454, -0.4674000144004822, -3.1851000785827637, -0.25760000944137573, 1.458899974822998, 4.530099868774414, 0.421999990940094, 1.2624000310897827, 4.294600009918213, -2.073699951171875, 2.839400053024292, 3.503200054168701, -2.1519999504089355, 2.724600076675415, 5.191199779510498, -1.6378999948501587, 4.151700019836426, 3.07069993019104, 0.02419999986886978, 3.34689998626709, 3.2555999755859375, 1.5867999792099, 3.885200023651123, 4.682000160217285, 0.6897000074386597 ]

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

-382.71048

null

NIST

kJ/mol

null

-361.33024

kJ/mol

MOPAC_551/PM7_reference

4-Isopropyl-2-methylphenol

551

0

1

CC(c1ccc(c(c1)C)O)C

3.1.0

Cc1cc(C(C)C)ccc1O

2024.03.5

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

20240905

[ "PM7" ]

4-Isopropyl-2-methylphenol H=-49.42 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, 1, 8, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3935999870300293, 0, 0, 2.04830002784729, 0, 1.2386000156402588, 1.3504999876022339, 0.0003000000142492354, 2.448199987411499, -0.03909999877214432, 0.0003000000142492354, 2.416100025177002, -0.72079998254776, 0, 1.1962000131607056, -2.7629001140594482, 1.211400032043457, 0.41679999232292175, -2.74399995803833, -1.3107000589370728, 0.5665000081062317, -0.5360000133514404, -0.0010999999940395355, -0.948199987411499, 3.403599977493286, -0.0003000000142492354, 1.3646999597549438, -2.3203001022338867, 2.140700101852417, 0.7942000031471252, 2.162100076675415, -0.00039999998989515007, -1.2754000425338745, 1.8985999822616577, 0.00039999998989515007, 3.387200117111206, -2.226599931716919, -0.00430000014603138, 1.1845999956130981, -2.5343000888824463, 1.1521999835968018, -0.6521000266075134, -3.850100040435791, 1.292799949645996, 0.5181000232696533, -2.444999933242798, -1.4082000255584717, -0.48240000009536743, -2.3485000133514404, -2.1819000244140625, 1.1014000177383423, -3.836899995803833, -1.360200047492981, 0.6055999994277954, 2.8041999340057373, 0.888700008392334, -1.363800048828125, 1.5037000179290771, 0.005400000140070915, -2.1568000316619873, 2.795099973678589, -0.8956000208854675, -1.368399977684021, -2.6075000762939453, 0.0568000003695488, 2.2367000579833984, 3.860599994659424, -0.00039999998989515007, 0.4909000098705292, -0.5960999727249146, 0.0003000000142492354, 3.351900100708008 ]

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

-206.77328

null

NIST

kJ/mol

null

-209.815048

kJ/mol

MOPAC_552/PM7_reference

4-Isopropyl-3-methylphenol

552

0

1

Oc1ccc(c(c1)C)C(C)C

3.1.0

Cc1cc(O)ccc1C(C)C

2024.03.5

CC(C)C1=CC=C(C=C1C)O

20240905

[ "PM7" ]

4-Isopropyl-3-methylphenol H=-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, 25 ]

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

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

[ -0.0026000000070780516, -0.014000000432133675, -0.0203000009059906, 1.389799952507019, -0.013100000098347664, 0.14569999277591705, 2.0223000049591064, 1.141800045967102, 0.5918999910354614, 1.3135000467300415, 2.310800075531006, 0.8830999732017517, -0.061900001019239426, 2.2885000705718994, 0.7123000025749207, -0.7383999824523926, 1.1418999433517456, 0.26429998874664307, -2.6910998821258545, 1.0865999460220337, -1.322700023651123, -2.9691998958587646, 0.3174999952316284, 1.0853999853134155, -0.5963000059127808, -1.2961000204086304, -0.5044999718666077, 3.367799997329712, 1.2141000032424927, 0.7767000198364258, -2.139400005340576, 1.759600043296814, -1.98989999294281, 1.9625999927520752, -0.9071999788284302, -0.07360000163316727, 1.837499976158142, 3.1960999965667725, 1.2297999858856201, -2.2367000579833984, 1.2698999643325806, 0.13099999725818634, -2.5274999141693115, 0.06800000369548798, -1.6866999864578247, -3.7583000659942627, 1.3062000274658203, -1.4312000274658203, -2.817500114440918, -0.7337999939918518, 0.8248999714851379, -2.613300085067749, 0.4490000009536743, 2.114500045776367, -4.047800064086914, 0.5054000020027161, 1.07669997215271, -0.3749000132083893, -2.1201999187469482, 0.19040000438690186, -0.1843000054359436, -1.5744999647140503, -1.4859000444412231, -1.6878000497817993, -1.2618999481201172, -0.6172999739646912, -2.530600070953369, 2.314199924468994, 0.430400013923645, 3.8185999393463135, 0.3644999861717224, 0.5569999814033508, -0.6324999928474426, 3.1923000812530518, 0.933899998664856 ]

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

-184.096

null

NIST

kJ/mol

null

-201.16672

kJ/mol

MOPAC_553/PM7_reference

4-Isopropylbenzylidene t-butylamine N-oxide

553

0

1

[O]N(C(C)(C)C)[CH]c1ccc(cc1)C(C)C

3.1.0

CC(C)c1ccc([CH-]N([O-])C(C)(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

4-Isopropylbenzylidene t-butylamine N-oxide H=-12.2 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, 31, 32, 33, 34, 35, 36, 37 ]

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

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

[ 0, 0, 0, 1.531499981880188, 0, 0, -0.5264999866485596, 0, -1.440500020980835, -0.5231999754905701, -1.2103999853134155, 0.7838000059127808, -0.4959000051021576, 1.2624000310897827, 0.684499979019165, -1.788599967956543, 1.478700041770935, 0.8309999704360962, -2.3891000747680664, 2.6405999660491943, 1.465499997138977, -1.6509000062942505, 3.6951000690460205, 2.010999917984009, -2.2985999584198, 4.774700164794922, 2.6059999465942383, -3.6910998821258545, 4.8225998878479, 2.6675000190734863, -4.4334001541137695, 3.7708001136779785, 2.1221001148223877, -3.791599988937378, 2.6919000148773193, 1.527999997138977, 0.39329999685287476, 2.0378000736236572, 1.0738999843597412, 1.9342999458312988, 0.8819000124931335, -0.5192999839782715, 1.934000015258789, 0.04430000111460686, 1.0223000049591064, 1.9313000440597534, -0.89410001039505, -0.4862000048160553, -1.6205999851226807, -0.03500000014901161, -1.4910999536514282, -0.20280000567436218, 0.8973000049591064, -1.986199975013733, -0.14710000157356262, -0.8687999844551086, -1.9917999505996704, -0.2402999997138977, -1.1556999683380127, 1.8442000150680542, -1.6140999794006348, -1.3028000593185425, 0.7411999702453613, -0.10350000113248825, -2.1417999267578125, 0.3847000002861023, -2.4855000972747803, 0.729200005531311, 0.4487000107765198, -0.5587000250816345, 3.680999994277954, 1.975600004196167, -1.7073999643325806, 5.586299896240234, 3.0262999534606934, -4.4028000831604, 5.985000133514404, 3.308799982070923, -5.519999980926514, 3.794300079345703, 2.1617000102996826, -4.383500099182129, 1.881700038909912, 1.1086000204086304, -4.076399803161621, 7.283699989318848, 2.559299945831299, -4.009500026702881, 6.095200061798096, 4.788099765777588, -5.5096001625061035, 5.821800231933594, 3.2553999423980713, -4.32859992980957, 7.197800159454346, 1.4960999488830566, -3.0109000205993652, 7.530700206756592, 2.6231000423431396, -4.637499809265137, 8.128999710083008, 2.969899892807007, -2.9437999725341797, 6.319699764251709, 4.907599925994873, -4.206699848175049, 5.156300067901611, 5.31820011138916, -4.573200225830078, 6.8881001472473145, 5.2895002365112305 ]

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

-51.0448

null

NIST

kJ/mol

null

-43.86924

kJ/mol

MOPAC_554/PM7_reference

4-Methyl 1,2-Benzenediol

554

0

1

Cc1ccc(c(c1)O)O

3.1.0

Cc1ccc(O)c(O)c1

2024.03.5

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

20240905

[ "PM7" ]

4-Methyl 1,2-Benzenediol H=-71.32 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, 1, 8, 8, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3876999616622925, 0, 0, 2.0773000717163086, 0, 1.2168999910354614, 1.385599970817566, -0.0005000000237487257, 2.4240000247955322, -0.01730000041425228, -0.0017999999690800905, 2.42930006980896, -0.7059999704360962, -0.0019000000320374966, 1.2244000434875488, 1.9395999908447266, 0.00019999999494757503, -0.9358000159263611, -0.7526000142097473, 0.000699999975040555, -1.1318999528884888, -2.0606000423431396, -0.003800000064074993, 1.1411000490188599, 3.164799928665161, 0.0005000000237487257, 1.2091000080108643, 2.116499900817871, 0.0010000000474974513, 3.7237000465393066, -0.5554999709129333, -0.00279999990016222, 3.371999979019165, -0.179299995303154, 0.0013000000035390258, -1.9388999938964844, -2.4748001098632812, -0.005499999970197678, 2.040600061416626, 1.8603999614715576, -0.8824999928474426, 4.327099800109863, 1.864799976348877, 0.8892999887466431, 4.322000026702881, 3.2072999477386475, -0.002099999925121665, 3.5977001190185547 ]

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

-298.40288

null

NIST

kJ/mol

null

-292.825608

kJ/mol

MOPAC_555/PM7_reference

4-Methyl cyclopentene

555

0

1

CC1CC=CC1

3.1.0

CC1CC=CC1

2024.03.5

CC1CC=CC1

20240905

[ "PM7" ]

4-Methyl cyclopentene H=3.5 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 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" ]

[ 0, 0, 0, 1.5022000074386597, 0, 0, 1.901900053024292, 0, 1.5055999755859375, 0.5619999766349792, 0.13030000030994415, 2.2892000675201416, -0.5077999830245972, 0.06970000267028809, 1.2364000082015991, 2.8666999340057373, 1.1339000463485718, 1.8375999927520752, -0.5383999943733215, -0.04809999838471413, -0.9279999732971191, 1.8984999656677246, 0.8847000002861023, -0.5278000235557556, 1.9112000465393066, -0.8799999952316284, -0.5228000283241272, 2.377700090408325, -0.9732000231742859, 1.7549999952316284, 0.4512999951839447, -0.6791999936103821, 3.029099941253662, 2.43179988861084, 2.1136999130249023, 1.607300043106079, 3.131999969482422, 1.1331000328063965, 2.900899887084961, 3.7978999614715576, 1.044700026512146, 1.2664999961853027, -1.5434999465942383, 0.08990000188350677, 1.519700050354004, 0.5105000138282776, 1.076300024986267, 2.8552000522613525 ]

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

14.644

null

NIST

kJ/mol

null

-3.246784

kJ/mol

MOPAC_556/PM7_reference

4-Methyl heptane

556

0

1

CCCC(CCC)C

3.1.0

CCCC(C)CCC

2024.03.5

CCCC(C)CCC

20240905

[ "PM7" ]

4-Methyl heptane HR=NIST H=-50.69

[ 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, 1.5295000076293945, 0, 0, 2.0750999450683594, 0, 1.434000015258789, 3.6154000759124756, 0.0632999986410141, 1.4585000276565552, 4.090400218963623, 0.426800012588501, 2.879199981689453, 5.563600063323975, 0.8561999797821045, 2.8942999839782715, 5.994999885559082, 1.2683000564575195, 4.301799774169922, 4.2164998054504395, -1.2754000425338745, 1.0145000219345093, -0.4000000059604645, -0.8762000203132629, 0.5220999717712402, -0.40059998631477356, 0.8909000158309937, 0.4959999918937683, -0.3959999978542328, -0.01510000042617321, -1.0211999416351318, 1.9046000242233276, -0.8816999793052673, -0.5526999831199646, 1.906000018119812, 0.8833000063896179, -0.5496000051498413, 1.654099941253662, 0.8629000186920166, 1.9840999841690063, 1.7245999574661255, -0.8985999822616577, 1.9733999967575073, 3.949199914932251, 0.862500011920929, 0.7542999982833862, 3.466399908065796, 1.246000051498413, 3.284600019454956, 3.936800003051758, -0.4307999908924103, 3.559000015258789, 6.203199863433838, 0.030899999663233757, 2.5288000106811523, 5.71999979019165, 1.6943000555038452, 2.189300060272217, 5.407299995422363, 2.117000102996826, 4.668600082397461, 5.8694000244140625, 0.446399986743927, 5.015399932861328, 7.049600124359131, 1.5643999576568604, 4.3221001625061035, 5.311200141906738, -1.2402000427246094, 1.013200044631958, 3.9131999015808105, -2.091099977493286, 1.6793999671936035, 3.8968000411987305, -1.5394999980926514, 0.0007999999797903001 ]

[ 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, 6, 1, 5, 17, 1, 5, 18, 1, 6, 20, 1, 6, 19, 1, 6, 7, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 26, 1, 8, 24, 1, 8, 25, 1 ]

-212.08696

null

NIST

kJ/mol

null

-201.744112

kJ/mol

MOPAC_557/PM7_reference

4-Methyl pyridine

557

0

1

Cc1ccncc1

3.1.0

Cc1ccncc1

2024.03.5

CC1=CC=NC=C1

20240905

[ "PM7" ]

4-Methyl pyridine H=24.80 HR=NIST

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

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

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

[ 0, 0, 0, 1.3460999727249146, 0, 0, 2.1033999919891357, 0, 1.1776000261306763, 1.4365999698638916, 0.0007999999797903001, 2.404599905014038, 0.038100000470876694, 0.0013000000035390258, 2.410099983215332, -0.6384000182151794, 0.001500000013038516, 1.1861000061035156, 2.1891000270843506, 0.001500000013038516, 3.6886000633239746, 3.1874001026153564, -0.0003000000142492354, 1.131100058555603, -0.5135999917984009, 0.001500000013038516, 3.3443000316619873, -1.7336000204086304, 0.0015999999595806003, 1.1358000040054321, 1.9502999782562256, 0.8913000226020813, 4.291999816894531, 1.9384000301361084, -0.8791999816894531, 4.300600051879883, 3.278700113296509, -0.006599999964237213, 3.5467000007629395, 1.8208999633789062, -0.00019999999494757503, -0.988099992275238 ]

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

103.7632

null

NIST

kJ/mol

null

89.064808

kJ/mol

MOPAC_558/PM7_reference

4-Methyl-1-(1-methylethyl)-cyclohexene

558

0

1

CC1CCC(=CC1)C(C)C

3.1.0

CC1CC=C(C(C)C)CC1

2024.03.5

CC(C)C1=CCC(C)CC1

20240905

[ "PM7" ]

4-Methyl-1-(1-methylethyl)-cyclohexene H=-26.58 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, 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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.0019000000320374966, -0.006399999838322401, -0.03830000013113022, 1.301200032234192, -0.06849999725818634, 0.7073000073432922, 1.686900019645691, 1.2870999574661255, 1.3147000074386597, 1.521299958229065, 2.398099899291992, 0.265500009059906, 0.04050000011920929, 2.4899001121520996, -0.14869999885559082, -0.5521000027656555, 1.1476000547409058, -0.4269999861717224, 2.0002999305725098, 3.7416999340057373, 0.8237000107765198, -0.6327999830245972, -1.348099946975708, -0.30820000171661377, -1.2080999612808228, -1.4342999458312988, -1.7278000116348267, -1.7310999631881714, -1.5988999605178833, 0.7358999848365784, 2.1291000843048096, 2.137500047683716, -0.6335999965667725, 2.098400115966797, -0.41290000081062317, 0.015300000086426735, 1.2484999895095825, -0.8307999968528748, 1.510699987411499, 2.726099967956543, 1.257099986076355, 1.6856000423431396, 1.0504000186920166, 1.501099944114685, 2.1930999755859375, -0.05660000070929527, 3.1442999839782715, -1.037600040435791, -1.4967000484466553, 1.1754000186920166, -0.9648000001907349, 1.873900055885315, 4.544300079345703, 0.08919999748468399, 1.4420000314712524, 4.025300025939941, 1.722499966621399, 3.061199903488159, 3.7056000232696533, 1.0922000408172607, 0.14090000092983246, -2.151599884033203, -0.20669999718666077, -2.066699981689453, -0.7675999999046326, -1.8595999479293823, -0.4555000066757202, -1.1541999578475952, -2.4737000465393066, -1.544800043106079, -2.4509999752044678, -1.9555000066757202, -1.3293999433517456, -1.5339000225067139, 1.7532000541687012, -2.533099889755249, -0.8567000031471252, 0.6543999910354614, -2.1779000759124756, -2.589900016784668, 0.6118000149726868, -0.5472000241279602, 2.984100103378296, 0.6538000106811523 ]

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

-111.21072

null

NIST

kJ/mol

null

-122.156064

kJ/mol

MOPAC_559/PM7_reference

4-Methyl-1-pentene

559

0

1

C=CCC(C)C

3.1.0

C=CCC(C)C

2024.03.5

CC(C)CC=C

20240905

[ "PM7" ]

4-Methyl-1-pentene H=-11.82 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" ]

[ -0.014700000174343586, 0.024299999698996544, 0.023399999365210533, 1.5104999542236328, -0.11150000244379044, -0.04019999876618385, 2.17930006980896, 1.2770999670028687, -0.10199999809265137, 1.8561999797821045, 1.9914000034332275, -1.374500036239624, 1.5989999771118164, 3.2980000972747803, -1.43149995803833, 2.023400068283081, -0.8762000203132629, 1.1859999895095825, -0.3352999985218048, 0.5514000058174133, 0.9280999898910522, -0.3982999920845032, 0.588100016117096, -0.8343999981880188, -0.5005999803543091, -0.957099974155426, 0.02199999988079071, 1.7826000452041626, -0.6833000183105469, -0.960099995136261, 1.8842999935150146, 1.8733999729156494, 0.7833999991416931, 3.2816998958587646, 1.1627000570297241, -0.02280000038444996, 1.8595999479293823, 1.3666000366210938, -2.267699956893921, 1.5836999416351318, 3.9460999965667725, -0.5706999897956848, 1.3834999799728394, 3.8215999603271484, -2.3487000465393066, 3.1066999435424805, -1.02839994430542, 1.13919997215271, 1.8033000230789185, -0.33880001306533813, 2.1145999431610107, 1.554800033569336, -1.8636000156402588, 1.2604000568389893 ]

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

-49.45488

null

NIST

kJ/mol

null

-47.25828

kJ/mol

MOPAC_560/PM7_reference

4-Methyl-2-hydroxyquinoline

560

0

1

Oc1cc(C)c2c(n1)cccc2

3.1.0

Cc1cc(O)nc2ccccc12

2024.03.5

CC1=CC(=NC2=C1C=CC=C2)O

20240905

[ "PM7" ]

4-Methyl-2-hydroxyquinoline H=-14.6 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, 6, 6, 7, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3725999593734741, 0, 0, 2.091200113296509, 0, 1.220900058746338, 1.427299976348877, 0.00009999999747378752, 2.4195001125335693, 0.00279999990016222, 0.00039999998989515007, 2.4358999729156494, -0.7268999814987183, 0.0006000000284984708, 1.2168999910354614, -2.1591999530792236, 0.000699999975040555, 1.2764999866485596, -2.78439998626709, 0.0006000000284984708, 2.498300075531006, -1.9557000398635864, 0.0006000000284984708, 3.6570000648498535, -0.6279000043869019, 0.0007999999797903001, 3.6593000888824463, -2.5824999809265137, 0.0003000000142492354, 4.849800109863281, -2.961699962615967, 0.0013000000035390258, 0.02329999953508377, -0.5472999811172485, -0.00019999999494757503, -0.9422000050544739, 1.927899956703186, -0.00019999999494757503, -0.9355999827384949, 3.1807000637054443, -0.00009999999747378752, 1.1894999742507935, 1.9531999826431274, 0.00009999999747378752, 3.3747000694274902, -3.863100051879883, 0.0006000000284984708, 2.6171000003814697, -1.9253000020980835, 0.0005000000237487257, 5.606599807739258, -4.045499801635742, -0.00139999995008111, 0.21199999749660492, -2.74780011177063, 0.8909000158309937, -0.5903000235557556, -2.74399995803833, -0.8848000168800354, -0.593999981880188 ]

[ 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, 12, 1, 7, 8, 2, 8, 17, 1, 8, 9, 1, 9, 10, 2, 9, 11, 1, 11, 18, 1, 12, 21, 1, 12, 20, 1, 12, 19, 1 ]

-61.0864

null

NIST

kJ/mol

null

-39.367256

kJ/mol

MOPAC_561/PM7_reference

4-Methyl-3-isopropylphenol

561

0

1

Oc1ccc(c(c1)C(C)C)C

3.1.0

Cc1ccc(O)cc1C(C)C

2024.03.5

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

20240905

[ "PM7" ]

4-Methyl-3-isopropylphenol H=-44.24 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, 8, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.01510000042617321, -0.002199999988079071, -0.017100000753998756, 1.335800051689148, -0.019600000232458115, 0.36000001430511475, 2.026400089263916, 1.1793999671936035, 0.5002999901771545, 1.419800043106079, 2.4186999797821045, 0.2759000062942505, 0.08540000021457672, 2.4202001094818115, -0.09619999676942825, -0.6417999863624573, 1.2273000478744507, -0.24580000340938568, -1.1461999416351318, -1.6119999885559082, -1.5810999870300293, -1.8222999572753906, -1.5078999996185303, 0.8691999912261963, -2.0708000659942627, 1.388800024986267, -0.6489999890327454, 3.336400032043457, 1.2301000356674194, 0.864799976348877, -0.3221000134944916, -1.4674999713897705, -2.290299892425537, -1.9537999629974365, -0.9391999840736389, -1.8866000175476074, 1.9880000352859497, 3.336400032043457, 0.3935999870300293, -0.6811000108718872, -1.3535000085830688, -0.14309999346733093, 0.07599999755620956, -2.1498000621795654, 0.09969999641180038, -1.5128999948501587, -2.637500047683716, -1.6967999935150146, -2.6577000617980957, -0.8314999938011169, 0.6629999876022339, -1.475100040435791, -1.289199948310852, 1.886199951171875, -2.218400001525879, -2.529099941253662, 0.8622000217437744, -2.1517999172210693, 1.9117000102996826, -1.6133999824523926, -2.6075000762939453, 0.43849998712539673, -0.7598000168800354, -2.624799966812134, 1.980299949645996, 0.09480000287294388, 3.71589994430542, 0.33169999718666077, 1.0104000568389893, -0.41609999537467957, 3.3717000484466553, -0.2777999937534332, 1.8413000106811523, -0.9627000093460083, 0.5418000221252441 ]

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

-185.10016

null

NIST

kJ/mol

null

-199.748344

kJ/mol

MOPAC_562/PM7_reference

4-Methyl-3-penten-2-one

562

0

1

CC(=CC(=O)C)C

3.1.0

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

2024.03.5

CC(=CC(=O)C)C

20240905

[ "PM7" ]

4-Methyl-3-penten-2-one H=-42.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.2105000019073486, 0, 0, 1.9601999521255493, 0, 1.3073999881744385, 2.0355000495910645, 0.002099999925121665, -1.2117999792099, 1.576300024986267, 0.006399999838322401, -2.4765000343322754, 0.14710000157356262, 0.009200000204145908, -2.881500005722046, 2.53629994392395, 0.008700000122189522, -3.625200033187866, 2.6096999645233154, -0.8794000148773193, 1.394700050354004, 2.586899995803833, 0.8946999907493591, 1.405900001525879, 1.2654000520706177, -0.013899999670684338, 2.1603000164031982, 3.109600067138672, 0.00019999999494757503, -1.0227999687194824, -0.09790000319480896, 0.8849999904632568, -3.499000072479248, -0.11010000109672546, -0.8883000016212463, -3.4621999263763428, -0.5483999848365784, 0.030400000512599945, -2.021699905395508, 2.3826000690460205, -0.8672000169754028, -4.272900104522705, 2.4003000259399414, 0.9014000296592712, -4.253600120544434, 3.588099956512451, -0.005400000140070915, -3.310499906539917 ]

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

-178.2384

null

NIST

kJ/mol

null

-210.676952

kJ/mol

MOPAC_563/PM7_reference

4-Methyl-quinoline

563

0

1

Cc1ccnc2c1cccc2

3.1.0

Cc1ccnc2ccccc12

2024.03.5

CC1=CC=NC2=C1C=CC=C2

20240905

[ "PM7" ]

4-Methyl-quinoline H=38.74 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, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3691999912261963, 0, 0, 2.0871999263763428, 0, 1.2226999998092651, 1.4235999584197998, -0.00039999998989515007, 2.4228999614715576, 0.004800000227987766, -0.00139999995008111, 2.4642999172210693, -0.7077999711036682, -0.0020000000949949026, 1.2381000518798828, -2.0838000774383545, -0.0031999999191612005, 1.1897000074386597, -2.755000114440918, -0.004100000020116568, 2.326200008392334, -2.124500036239624, -0.004000000189989805, 3.603800058364868, -0.7522000074386597, -0.0032999999821186066, 3.6767001152038574, -3.8501999378204346, -0.004900000058114529, 2.2497000694274902, -0.5813000202178955, 0.00019999999494757503, -0.92330002784729, 1.9263999462127686, 0.00009999999747378752, -0.9363999962806702, 3.175600051879883, 0.0003000000142492354, 1.1901999711990356, 1.9789999723434448, 0.00009999999747378752, 3.359800100326538, -2.7434000968933105, -0.004399999976158142, 4.495500087738037, -0.06030000001192093, -0.0026000000070780516, 4.994800090789795, 0.5773000121116638, 0.8876000046730042, 5.11329984664917, 0.5849999785423279, -0.8877000212669373, 5.110599994659424, -0.7608000040054321, -0.0071000000461936, 5.842299938201904 ]

[ 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, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 17, 19, 1, 17, 18, 1, 17, 20, 1 ]

162.08816

null

NIST

kJ/mol

null

166.406048

kJ/mol

MOPAC_564/PM7_reference

4-Methyldiadamantane

564

0

1

CC12CC3C4C(C2)C2C(C1)C3CC(C4)C2

3.1.0

CC12CC3C4CC5CC3C(C1)C(C5)C4C2

2024.03.5

CC12CC3C4CC5CC3C(C1)C(C5)C4C2

20240905

[ "PM7" ]

4-Methyldiadamantane H=-43.53 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 ]

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

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

[ 0, 0, 0, 1.5450999736785889, 0, 0, 2.053299903869629, 0, 1.4591000080108643, 1.5463999509811401, 1.2742999792099, 2.1710000038146973, 0.00139999995008111, 1.2753000259399414, 2.172499895095825, -0.5056999921798706, 1.2740999460220337, 0.7129999995231628, -0.3686999976634979, -0.007199999876320362, -1.048699975013733, -0.51910001039505, -1.246999979019165, 0.7360000014305115, 2.0643999576568604, 1.2484999895095825, -0.7311000227928162, 1.9134000539779663, -0.9121000170707703, -0.5184000134468079, 3.164900064468384, -0.006800000090152025, 1.462499976158142, 1.5290000438690186, -1.246999979019165, 2.1912999153137207, 1.9158999919891357, 1.2818000316619873, 3.2197000980377197, 2.0655999183654785, 2.5211000442504883, 1.436900019645691, -0.36629998683929443, 2.187999963760376, 2.6898999214172363, -0.5177000164985657, 0.025299999862909317, 2.9031999111175537, -1.6174999475479126, 1.2817000150680542, 0.7092999815940857, 0.016499999910593033, 2.5208001136779785, -0.019300000742077827, -0.010599999688565731, -1.2410999536514282, 2.189199924468994, -1.622499942779541, -1.2680000066757202, 0.7178000211715698, -0.1835000067949295, -2.1619999408721924, 0.21780000627040863, 1.559399962425232, 2.521699905395508, -0.02070000022649765, 1.7288999557495117, 1.240399956703186, -1.7825000286102295, 3.1677000522613525, 1.2408000230789185, -0.7592999935150146, 1.9088000059127808, -1.267899990081787, 3.2274999618530273, 1.9081000089645386, -2.161900043487549, 1.7039999961853027, 1.7308000326156616, 3.43530011177063, 1.9566999673843384, 3.1689000129699707, 2.5416998863220215, 1.4565000534057617, -0.18140000104904175, 0.03150000050663948, 3.954400062561035, -1.6210999488830566, 0.03139999881386757, 2.9310998916625977, -0.3643999993801117, 3.4351000785827637, 0.4675000011920929, -0.3650999963283539, 2.540800094604492, -1.054800033569336, -0.3873000144958496, -2.1435000896453857, 2.7191998958587646, 2.078399896621704, 3.7664999961853027, -0.7519000172615051, 3.172800064086914, 3.7923998832702637, -0.7666000127792358, 1.7337000370025635, 3.7906999588012695, -1.7907999753952026, 1.7329000234603882, 4.685800075531006, -0.2678999900817871 ]

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

-182.12952

null

NIST

kJ/mol

null

-165.648744

kJ/mol

MOPAC_565/PM7_reference

4-Methylphenanthrene

565

0

1

Cc1cccc2c1c1ccccc1cc2

3.1.0

Cc1cccc2ccc3ccccc3c12

2024.03.5

CC1=CC=CC2=C1C3=CC=CC=C3C=C2

20240905

[ "PM7" ]

4-Methylphenanthrene H=46.80 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, 6, 6, 6, 6, 6, 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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3875999450683594, 0, 0, 2.113600015640259, 0, 1.1992000341415405, 1.4402999877929688, -0.07240000367164612, 2.399399995803833, 0.03009999915957451, -0.07209999859333038, 2.419600009918213, -0.7106000185012817, 0.07530000060796738, 1.2259999513626099, -2.145699977874756, 0.2630000114440918, 1.3418999910354614, -2.782900094985962, -0.03579999879002571, 2.5648999214172363, -1.9967999458312988, -0.33320000767707825, 3.7314999103546143, -0.6453999876976013, -0.28299999237060547, 3.6733999252319336, -4.188700199127197, 0.0272000003606081, 2.6714000701904297, -4.951600074768066, 0.45820000767707825, 1.606600046157837, -4.315899848937988, 0.880299985408783, 0.42719998955726624, -2.9428999423980713, 0.7968999743461609, 0.3061000108718872, -0.6689000129699707, -0.16740000247955322, -1.3244999647140503, 1.9313000440597534, -0.018699999898672104, -0.9430999755859375, 3.200900077819824, 0.028300000354647636, 1.1708999872207642, 1.9867000579833984, -0.13580000400543213, 3.3380000591278076, -2.5201001167297363, -0.5587999820709229, 4.659299850463867, -0.03290000185370445, -0.4325999915599823, 4.561800003051758, -4.662099838256836, -0.2578999996185303, 3.609299898147583, -6.035900115966797, 0.4975999891757965, 1.6785000562667847, -4.914299964904785, 1.2836999893188477, -0.3873000144958496, -2.4709999561309814, 1.1929999589920044, -0.5907999873161316, -1.600600004196167, -0.7487999796867371, -1.2472000122070312, -0.9035999774932861, 0.8026000261306763, -1.7874000072479248, -0.03150000050663948, -0.7098000049591064, -2.039099931716919 ]

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

195.8112

null

NIST

kJ/mol

null

209.923832

kJ/mol

MOPAC_566/PM7_reference

4-Methylthiazole

566

0

1

Cc1cscn1

3.1.0

Cc1cscn1

2024.03.5

CC1=CSC=N1

20240905

[ "PM7" ]

4-Methylthiazole H=26.71 HR=NIST

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

[ 7, 6, 6, 16, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.405900001525879, 0, 0, 1.9808000326156616, 0, 1.2437000274658203, 0.7527999877929688, -0.00019999999494757503, 2.4725000858306885, -0.49709999561309814, -0.00039999998989515007, 1.2081999778747559, 2.0964999198913574, -0.0005000000237487257, -1.3078999519348145, 3.0283000469207764, 0, 1.4746999740600586, -1.5571999549865723, -0.0005000000237487257, 1.4255000352859497, 1.8377000093460083, -0.8998000025749207, -1.893399953842163, 1.7867000102996826, 0.8633000254631042, -1.9217000007629395, 3.1893999576568604, 0.03280000016093254, -1.2080999612808228 ]

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

111.75464

null

NIST

kJ/mol

null

123.289928

kJ/mol

MOPAC_567/PM7_reference

4-Nitrocatechol

567

0

1

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

3.1.0

O=[N+2](=O)c1ccc(O)c(O)c1

2024.03.5

C1=CC(=C(C=C1N(=O)=O)O)O

20240905

[ "PM7" ]

4-Nitrocatechol H=-69.31 HR=NIST

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

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

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

[ 0.002899999963119626, 0.007300000172108412, -0.0020000000949949026, 1.398300051689148, 0.00800000037997961, 0.029899999499320984, 2.090399980545044, 1.2165000438690186, 0.03310000151395798, 1.3741999864578247, 2.4123001098632812, 0.0035000001080334187, -0.7371000051498413, 1.1993999481201172, -0.03579999879002571, -0.04129999876022339, 2.3940999507904053, -0.03310000151395798, -0.6252999901771545, 3.62280011177063, -0.07569999992847443, 2.086400032043457, 3.5555999279022217, 0.013399999588727951, -0.7087000012397766, -1.2587000131607056, 0.00039999998989515007, -0.054099999368190765, -2.288800001144409, 0.022199999541044235, -1.9292000532150269, -1.2345999479293823, -0.018400000408291817, 1.9469000101089478, -0.9408000111579895, 0.05350000038743019, 3.1800999641418457, 1.2422000169754028, 0.0608999989926815, -1.829699993133545, 1.1705000400543213, -0.06310000270605087, -1.6109999418258667, 3.56469988822937, -0.0012000000569969416, 1.4905999898910522, 4.357500076293945, 0.001500000013038516 ]

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

-289.99304

null

NIST

kJ/mol

null

-290.093456

kJ/mol

MOPAC_568/PM7_reference

4-Octanone

568

0

1

CCCCC(=O)CCC

3.1.0

CCCCC(=O)CCC

2024.03.5

CCCCC(=O)CCC

20240905

[ "PM7" ]

4-Octanone H=-83.49 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 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 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", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2045999765396118, 0, 0, 2.006700038909912, 0, 1.2788000106811523, 1.086400032043457, -0.004900000058114529, 2.5037999153137207, 1.8946000337600708, -0.0044999998062849045, 3.7988998889923096, 2.0062999725341797, -0.0003000000142492354, -1.2796000242233276, 1.0844000577926636, -0.0008999999845400453, -2.5023000240325928, 1.8947999477386475, -0.003800000064074993, -3.8036000728607178, 0.965399980545044, -0.004399999976158142, -5.017099857330322, 2.6793999671936035, -0.8799999952316284, 1.301800012588501, 2.672499895095825, 0.8853999972343445, 1.304900050163269, 0.40860000252723694, 0.8715999722480774, 2.4683001041412354, 0.41440001130104065, -0.8858000040054321, 2.4660000801086426, 2.540800094604492, -0.8859000205993652, 3.8726000785827637, 2.532099962234497, 0.8827999830245972, 3.8773000240325928, 1.2340999841690063, -0.00989999994635582, 4.674300193786621, 2.675299882888794, 0.8824999928474426, -1.3035000562667847, 2.6747000217437744, -0.883899986743927, -1.302899956703186, 0.4075999855995178, -0.8776000142097473, -2.4647998809814453, 0.4108999967575073, 0.8784000277519226, -2.467900037765503, 2.5615999698638916, 0.8780999779701233, -3.8387999534606934, 2.5590999126434326, -0.8877999782562256, -3.8366000652313232, 0.31450000405311584, -0.8863000273704529, -5.022900104522705, 0.3190000057220459, 0.8806999921798706, -5.027100086212158, 1.533400058746338, -0.00800000037997961, -5.95359992980957 ]

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

-349.32216

null

NIST

kJ/mol

null

-331.326776

kJ/mol

MOPAC_569/PM7_reference

4-Octyne

569

0

1

CCCC#CCCC

3.1.0

CCCC#CCCC

2024.03.5

CCCC#CCCC

20240905

[ "PM7" ]

4-Octyne H=14.36 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, 1.5271999835968018, 0, 0, 2.075700044631958, 0, 1.4408999681472778, 3.5088000297546387, -0.0012000000569969416, 1.4378999471664429, 4.720699787139893, -0.001500000013038516, 1.4366999864578247, 6.153800010681152, -0.0015999999595806003, 1.4371000528335571, 6.702099800109863, -0.04740000143647194, 2.8770999908447266, 8.228799819946289, -0.045499999076128006, 2.8763999938964844, -0.40299999713897705, -0.8838000297546387, 0.507099986076355, -0.4027999937534332, 0.8847000002861023, 0.5056999921798706, -0.3946000039577484, -0.0007999999797903001, -1.0226000547409058, 1.9111000299453735, -0.8819000124931335, -0.5472000241279602, 1.9108999967575073, 0.8828999996185303, -0.5458999872207642, 1.6818000078201294, -0.885699987411499, 1.9924999475479126, 1.6842999458312988, 0.8866999745368958, 1.992300033569336, 6.54640007019043, -0.8686000108718872, 0.855400025844574, 6.54610013961792, 0.9018999934196472, 0.9133999943733215, 8.624300003051758, -0.08150000125169754, 3.898099899291992, 6.317500114440918, -0.9472000002861023, 3.3940999507904053, 6.316299915313721, 0.8167999982833862, 3.450700044631958, 8.630200386047363, 0.8568999767303467, 2.401700019836426, 8.632699966430664, -0.9104999899864197, 2.338399887084961 ]

[ 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, 5, 3, 5, 6, 1, 6, 16, 1, 6, 17, 1, 6, 7, 1, 7, 8, 1, 7, 19, 1, 7, 20, 1, 8, 22, 1, 8, 21, 1, 8, 18, 1 ]

60.08224

null

NIST

kJ/mol

null

67.023496

kJ/mol

MOPAC_570/PM7_reference

4-Phenyl-3-buten-2-one

570

0

1

CC(=O)C=Cc1ccccc1

3.1.0

CC(=O)C=Cc1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

4-Phenyl-3-buten-2-one H=-11.49 HR=NIST

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

[ 8, 6, 6, 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", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2091000080108643, 0, 0, 1.9907000064849854, 0, 1.281499981880188, 1.9921000003814697, 0.0005000000237487257, -1.2523000240325928, 1.368399977684021, 0.00009999999747378752, -2.4405999183654785, 2.0315001010894775, 0.00039999998989515007, -3.7407000064849854, 3.425100088119507, 0.010599999688565731, -3.8678998947143555, 4.017199993133545, 0.010400000028312206, -5.128499984741211, 3.224299907684326, 0.00019999999494757503, -6.27400016784668, 1.8348000049591064, -0.00989999994635582, -6.156700134277344, 1.2408000230789185, -0.009999999776482582, -4.898499965667725, 2.6389000415802, -0.8826000094413757, 1.3565000295639038, 2.6266000270843506, 0.890999972820282, 1.3631000518798828, 1.3214999437332153, -0.007499999832361937, 2.1552000045776367, 3.071899890899658, 0.0010999999940395355, -1.1452000141143799, 0.26660001277923584, -0.0005000000237487257, -2.47160005569458, 4.055300235748291, 0.01899999938905239, -2.97979998588562, 5.101900100708008, 0.018300000578165054, -5.218100070953369, 3.688199996948242, 0, -7.258699893951416, 1.2142000198364258, -0.01759999990463257, -7.051199913024902, 0.15399999916553497, -0.017799999564886093, -4.814499855041504 ]

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

-48.07416

null

NIST

kJ/mol

null

-30.087144

kJ/mol

MOPAC_571/PM7_reference

4-Pyridinol

571

0

1

Oc1ccncc1

3.1.0

Oc1ccncc1

2024.03.5

C1=CN=CC=C1O

20240905

[ "PM7" ]

4-Pyridinol H=-7.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.395300030708313, 0, 0, 2.0311999320983887, 0, 1.2479000091552734, 1.2958999872207642, 0.00039999998989515007, 2.435499906539917, -0.09969999641180038, 0.0012000000569969416, 2.3180999755859375, -0.7361999750137329, 0.0007999999797903001, 1.1325000524520874, 3.782599925994873, -0.0006000000284984708, 2.1236000061035156, -0.574400007724762, -0.00019999999494757503, -0.9351999759674072, 1.9733999967575073, -0.00009999999747378752, -0.917900025844574, 3.3822999000549316, -0.0006000000284984708, 1.2177000045776367, 1.7734999656677246, 0.00019999999494757503, 3.4056999683380127, -0.7473000288009644, 0.002400000113993883, 3.2042999267578125 ]

[ 1, 8, 1, 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, 7, 10, 1 ]

-30.1248

null

NIST

kJ/mol

null

-58.605288

kJ/mol

MOPAC_572/PM7_reference

4-Quinolinol

572

0

1

Oc1ccnc2c1cccc2

3.1.0

Oc1ccnc2ccccc12

2024.03.5

C1=CC2=C(C=C1)N=CC=C2O

20240905

[ "PM7" ]

4-Quinolinol H=4.97 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, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 8, 1 ]

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

[ 0, 0, 0, 1.3717000484466553, 0, 0, 2.099299907684326, 0, 1.2161999940872192, 1.441499948501587, 0.00009999999747378752, 2.4214000701904297, 0.02710000053048134, 0.00039999998989515007, 2.4518001079559326, -0.704800009727478, 0.000699999975040555, 1.236799955368042, -2.0836000442504883, 0.000699999975040555, 1.2103999853134155, -2.7462000846862793, 0.0007999999797903001, 2.353300094604492, -2.116300106048584, 0.0015999999595806003, 3.630000114440918, -0.7404999732971191, 0.0024999999441206455, 3.655400037765503, -0.5799999833106995, 0.0003000000142492354, -0.9235000014305115, 1.9241000413894653, 0.00019999999494757503, -0.9401999711990356, 3.1872000694274902, -0.00019999999494757503, 1.1777000427246094, 1.9865000247955322, 0, 3.367300033569336, -3.8427000045776367, 0.00019999999494757503, 2.2827000617980957, -2.7193000316619873, 0.001500000013038516, 4.527100086212158, -0.012400000356137753, 0.0034000000450760126, 4.792500019073486, -0.5821999907493591, 0.0032999999821186066, 5.604700088500977 ]

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

20.79448

null

NIST

kJ/mol

null

16.371992

kJ/mol

MOPAC_573/PM7_reference

4-Vinyl cyclohexene

573

0

1

C=CC1CCC=CC1

3.1.0

C=CC1CC=CCC1

2024.03.5

C=CC1CCC=CC1

20240905

[ "PM7" ]

4-Vinyl cyclohexene H=16.62 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, 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" ]

[ 0, 0, 0, 1.3360999822616577, 0, 0, 2.1594998836517334, 0, 1.2462999820709229, 1.3310999870300293, 0.42899999022483826, 2.4756999015808105, -0.004900000058114529, -0.3357999920845032, 2.4904000759124756, -0.8260999917984009, 0.027300000190734863, 1.2454999685287476, 2.1026999950408936, 0.13910000026226044, 3.7279000282287598, 2.5453999042510986, 1.0949000120162964, 4.544000148773193, -0.5706999897956848, -0.006200000178068876, -0.9261999726295471, 1.9079999923706055, -0.01489999983459711, -0.9253000020980835, 2.5817999839782715, -1.0149999856948853, 1.4048999547958374, 3.0339999198913574, 0.6722999811172485, 1.1382999420166016, 1.1132999658584595, 1.5219000577926636, 2.3886001110076904, 0.18140000104904175, -1.4250999689102173, 2.5190999507904053, -0.5702000260353088, -0.09749999642372131, 3.40910005569458, -1.6875, -0.6644999980926514, 1.1518000364303589, -1.2682000398635864, 1.0393999814987183, 1.367300033569336, 2.279599905014038, -0.9174000024795532, 3.9249000549316406, 2.3875999450683594, 2.148900032043457, 4.378900051116943, 3.1031999588012695, 0.8960999846458435, 5.445700168609619 ]

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

69.53808

null

NIST

kJ/mol

null

54.53844

kJ/mol

MOPAC_574/PM7_reference

5,5-Dimethyl-1,3-dioxane

574

0

1

CC1(C)COCOC1

3.1.0

CC1(C)COCOC1

2024.03.5

CC1(C)COCOC1

20240905

[ "PM7" ]

5,5-Dimethyl-1,3-dioxane H=-100.67 HR=NIST

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

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

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

[ 0, 0, 0, 1.5426000356674194, 0, 0, 2.043299913406372, 0, 1.3238999843597412, 1.5707999467849731, 1.0776000022888184, 2.094399929046631, 0.1670999974012375, 1.0982999801635742, 2.165299892425537, -0.45559999346733093, 1.170199990272522, 0.8960999846458435, 1.8964999914169312, 0.8414999842643738, 3.1233999729156494, -1.528499960899353, 1.1075999736785889, 1.1512999534606934, -0.5145999789237976, -1.3199000358581543, 0.5756000280380249, -0.5187000036239624, 0.20550000667572021, -1.4239000082015991, 1.958799958229065, 0.8622000217437744, -0.5476999878883362, 1.9605000019073486, -0.9348000288009644, -0.414900004863739, 1.9536999464035034, 2.032900094985962, 1.6993999481201172, -0.24169999361038208, 2.151400089263916, 0.44040000438690186, -1.607800006866455, -1.3472000360488892, 0.6189000010490417, -0.1395999938249588, -1.4589999914169312, 1.6017999649047852, -0.18170000612735748, -2.17930006980896, -0.014600000344216824, -1.61489999294281, 0.219200000166893, -1.4494999647140503, -0.16740000247955322, 1.1470999717712402, -1.8588999509811401, -0.19329999387264252, -0.605400025844574, -2.0864999294281006 ]

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

-421.20328

null

NIST

kJ/mol

null

-414.663688

kJ/mol

MOPAC_575/PM7_reference

5,5-Dimethyl-2-phenyl-1,3-dioxane

575

0

1

CC1(C)COC(OC1)c1ccccc1

3.1.0

CC1(C)COC(c2ccccc2)OC1

2024.03.5

CC1(C)COC(C2=CC=CC=C2)OC1

20240905

[ "PM7" ]

5,5-Dimethyl-2-phenyl-1,3-dioxane 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, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 8, 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", "O", "C", "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.007000000216066837, 0.0066999997943639755, 0.0052999998442828655, 1.395300030708313, -0.10289999842643738, 0.031599998474121094, 2.1373000144958496, 0.7627999782562256, 0.8345999717712402, 1.5037000179290771, 1.7347999811172485, 1.6066999435424805, 0.11389999836683273, 1.840499997138977, 1.576799988746643, -0.6323999762535095, 0.9767000079154968, 0.7771999835968018, 3.6345999240875244, 0.6459000110626221, 0.8689000010490417, 3.9716999530792236, 0.4113999903202057, 2.2230000495910645, 5.368599891662598, 0.40049999952316284, 2.447000026702881, 6.01170015335083, 1.7257000207901, 1.9890999794006348, 5.536900043487549, 1.9991999864578247, 0.546999990940094, 4.128799915313721, 1.9038000106811523, 0.45019999146461487, 7.535799980163574, 1.5910999774932861, 2.010999917984009, 5.556300163269043, 2.8622000217437744, 2.905100107192993, -0.5776000022888184, -0.6657999753952026, -0.6183000206947327, 1.8940999507904053, -0.8590999841690063, -0.5698999762535095, 2.1017000675201416, 2.4026999473571777, 2.2279000282287598, -0.38609999418258667, 2.5969998836517334, 2.177500009536743, -1.7172000408172607, 1.0582000017166138, 0.7548999786376953, 4.0630998611450195, -0.1565999984741211, 0.23109999299049377, 5.433800220489502, 0.2603999972343445, 3.5411999225616455, 5.811100006103516, -0.4745999872684479, 1.9412000179290771, 5.727200031280518, 3.0418999195098877, 0.23499999940395355, 5.998700141906738, 1.3105000257492065, -0.18070000410079956, 8.022299766540527, 2.515500068664551, 1.6784000396728516, 7.885700225830078, 0.7825999855995178, 1.3601000308990479, 7.9039998054504395, 1.3811999559402466, 3.022200107574463, 5.9720001220703125, 3.8268001079559326, 2.5969998836517334, 4.459400177001953, 2.9521000385284424, 2.880500078201294, 5.848400115966797, 2.690000057220459, 3.9458000659942627 ]

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

-311.2896

null

NIST

kJ/mol

null

-306.18512

kJ/mol

MOPAC_576/PM7_reference

5,6,7,8-Tetrahydroquinoline

576

0

1

C1CCc2c(C1)nccc2

3.1.0

c1cnc2c(c1)CCCC2

2024.03.5

C1CCC2=C(C1)C=CC=N2

20240905

[ "PM7" ]

5,6,7,8-Tetrahydroquinoline H=16.96 HR=NIST

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

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

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

[ 0, 0, 0, 1.3442000150680542, 0, 0, 2.09660005569458, 0, 1.1805000305175781, 1.4184999465942383, 0.003800000064074993, 2.396699905395508, 0.023099999874830246, 0.003700000001117587, 2.412899971008301, -0.6567999720573425, 0.00039999998989515007, 1.1791000366210938, -2.153599977493286, -0.029600000008940697, 1.080199956893921, -2.8220999240875244, 0.3792000114917755, 2.3952999114990234, -2.179800033569336, -0.37290000915527344, 3.5648000240325928, -0.7098000049591064, 0.040699999779462814, 3.713900089263916, 1.8173999786376953, 0.0003000000142492354, -0.9883000254631042, 3.180999994277954, -0.0017000000225380063, 1.1452000141143799, 1.9758000373840332, 0.006800000090152025, 3.3326001167297363, -2.4714999198913574, -1.0537999868392944, 0.784600019454956, -2.4946000576019287, 0.6255999803543091, 0.2492000013589859, -3.9072999954223633, 0.17299999296665192, 2.3503000736236572, -2.725800037384033, 1.47160005569458, 2.5471999645233154, -2.253499984741211, -1.4648000001907349, 3.399899959564209, -2.7284998893737793, -0.1696999967098236, 4.502600193023682, -0.21379999816417694, -0.6136000156402588, 4.460400104522705, -0.6520000100135803, 1.069200038909912, 4.133900165557861 ]

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

70.96064

null

NIST

kJ/mol

null

53.622144

kJ/mol

MOPAC_577/PM7_reference

5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane

577

0

1

CCCCC(C(c1ccc(cc1)C(C)(C)C)(CCCC)CCCC)(c1ccc(cc1)C(C)(C)C)CCCC

3.1.0

CCCCC(CCCC)(c1ccc(C(C)(C)C)cc1)C(CCCC)(CCCC)c1ccc(C(C)(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane H=-58.6 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, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 ]

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

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4.308700084686279, -5.370500087738037 ]

[ 1, 3, 2, 1, 2, 1, 1, 39, 1, 2, 4, 2, 2, 40, 1, 3, 7, 1, 3, 8, 1, 4, 5, 1, 4, 6, 1, 5, 41, 1, 5, 7, 2, 6, 9, 1, 6, 11, 1, 6, 10, 1, 7, 42, 1, 8, 13, 1, 8, 12, 1, 8, 14, 1, 9, 44, 1, 9, 43, 1, 9, 45, 1, 10, 46, 1, 10, 48, 1, 10, 47, 1, 11, 50, 1, 11, 51, 1, 11, 49, 1, 12, 17, 1, 12, 15, 1, 12, 16, 1, 13, 53, 1, 13, 18, 1, 13, 52, 1, 14, 55, 1, 14, 33, 1, 14, 54, 1, 15, 19, 2, 15, 20, 1, 16, 56, 1, 16, 57, 1, 16, 25, 1, 17, 59, 1, 17, 27, 1, 17, 58, 1, 18, 31, 1, 18, 60, 1, 18, 61, 1, 19, 62, 1, 19, 21, 1, 20, 23, 2, 20, 63, 1, 21, 64, 1, 21, 22, 2, 22, 24, 1, 22, 23, 1, 23, 65, 1, 24, 29, 1, 24, 30, 1, 24, 28, 1, 25, 26, 1, 25, 66, 1, 25, 67, 1, 26, 69, 1, 26, 68, 1, 26, 34, 1, 27, 38, 1, 27, 70, 1, 27, 71, 1, 28, 74, 1, 28, 72, 1, 28, 73, 1, 29, 76, 1, 29, 77, 1, 29, 75, 1, 30, 80, 1, 30, 79, 1, 30, 78, 1, 31, 82, 1, 31, 81, 1, 31, 32, 1, 32, 85, 1, 32, 83, 1, 32, 84, 1, 33, 86, 1, 33, 87, 1, 33, 36, 1, 34, 90, 1, 34, 89, 1, 34, 88, 1, 35, 36, 1, 35, 91, 1, 35, 93, 1, 35, 92, 1, 36, 94, 1, 36, 95, 1, 37, 96, 1, 37, 38, 1, 37, 98, 1, 37, 97, 1, 38, 99, 1, 38, 100, 1 ]

-245.1824

null

NIST

kJ/mol

null

-347.242712

kJ/mol

MOPAC_578/PM7_reference

5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane

578

0

1

CCCCC(C(c1ccc(cc1)C(C)(C)C)(CCCC)CCCC)(c1ccc(cc1)C(C)(C)C)CCCC

3.1.0

CCCCC(CCCC)(c1ccc(C(C)(C)C)cc1)C(CCCC)(CCCC)c1ccc(C(C)(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane H=-58.6 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, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 ]

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

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8.870400428771973, -2.5469000339508057, 1.65339994430542, 8.52649974822998, -0.8299000263214111, 1.8940999507904053, 10.742799758911133, -1.1926000118255615, 0.7436000108718872, 9.641799926757812, -0.2619999945163727, -0.27469998598098755, 9.92300033569336, -1.975600004196167, -0.6126999855041504, 5.860400199890137, 0.5166000127792358, 0.024900000542402267, 6.802700042724609, 2.7039999961853027, -0.421999990940094, 8.117199897766113, 2.9791998863220215, 3.6642000675201416, 7.155799865722656, 0.7936000227928162, 4.125899791717529, 3.36899995803833, -2.5608999729156494, 0.9110999703407288, 2.280900001525879, -4.682700157165527, 1.3801000118255615, 2.52810001373291, -3.878700017929077, 5.6006999015808105, 3.6675000190734863, -1.7747000455856323, 5.137599945068359, 7.8769001960754395, 6.405900001525879, 2.118299961090088, 7.6554999351501465, 5.1508002281188965, 3.338200092315674, 6.406099796295166, 5.421999931335449, 2.120699882507324, 10.164600372314453, 5.257800102233887, 1.4569000005722046, 10.157400131225586, 3.5422000885009766, 1.0219000577926636, 9.864700317382812, 4.033400058746338, 2.6919000148773193, 8.441300392150879, 5.855299949645996, -0.2379000037908554, 6.929200172424316, 4.958399772644043, -0.3684999942779541, 8.465800285339355, 4.189899921417236, -0.816100001335144, 2.1414999961853027, -7.57420015335083, 4.982699871063232, 2.8452000617980957, -6.108399868011475, 5.668799877166748, 3.526099920272827, -6.802499771118164, 4.1956000328063965, -0.3203999996185303, -4.801599979400635, 4.082900047302246, 0.5575000047683716, -4.9527997970581055, 5.6072998046875, -0.20479999482631683, -6.372399806976318, 4.888500213623047, 0.7626000046730042, -7.512800216674805, 2.904099941253662, 2.1379001140594482, -6.837800025939941, 2.0315001010894775, 0.5601999759674072, -6.0258002281188965, 1.979200005531311 ]

[ 1, 39, 1, 1, 2, 1, 1, 40, 1, 1, 41, 1, 2, 42, 1, 2, 43, 1, 2, 3, 1, 3, 4, 1, 3, 45, 1, 3, 44, 1, 4, 47, 1, 4, 46, 1, 4, 5, 1, 5, 6, 1, 5, 25, 1, 5, 12, 1, 6, 11, 1, 6, 19, 1, 6, 7, 1, 7, 8, 1, 7, 49, 1, 7, 48, 1, 8, 50, 1, 8, 9, 1, 8, 51, 1, 9, 52, 1, 9, 10, 1, 9, 53, 1, 10, 56, 1, 10, 54, 1, 10, 55, 1, 11, 16, 1, 11, 57, 1, 11, 58, 1, 12, 59, 1, 12, 13, 1, 12, 60, 1, 13, 62, 1, 13, 61, 1, 13, 14, 1, 14, 63, 1, 14, 15, 1, 14, 64, 1, 15, 67, 1, 15, 66, 1, 15, 65, 1, 16, 68, 1, 16, 69, 1, 16, 17, 1, 17, 18, 1, 17, 70, 1, 17, 71, 1, 18, 74, 1, 18, 73, 1, 18, 72, 1, 19, 20, 2, 19, 24, 1, 20, 75, 1, 20, 21, 1, 21, 76, 1, 21, 22, 2, 22, 31, 1, 22, 23, 1, 23, 24, 2, 23, 77, 1, 24, 78, 1, 25, 26, 2, 25, 30, 1, 26, 79, 1, 26, 27, 1, 27, 80, 1, 27, 28, 2, 28, 35, 1, 28, 29, 1, 29, 30, 2, 29, 81, 1, 30, 82, 1, 31, 34, 1, 31, 33, 1, 31, 32, 1, 32, 83, 1, 32, 85, 1, 32, 84, 1, 33, 87, 1, 33, 86, 1, 33, 88, 1, 34, 91, 1, 34, 90, 1, 34, 89, 1, 35, 38, 1, 35, 37, 1, 35, 36, 1, 36, 94, 1, 36, 92, 1, 36, 93, 1, 37, 95, 1, 37, 97, 1, 37, 96, 1, 38, 100, 1, 38, 99, 1, 38, 98, 1 ]

-245.1824

null

NIST

kJ/mol

null

-333.9878

kJ/mol

MOPAC_579/PM7_reference

5,6-Dimethyl chrysene

579

0

1

Cc1c2ccccc2c2c(c1C)c1ccccc1cc2

3.1.0

Cc1c(C)c2c3ccccc3ccc2c2ccccc12

2024.03.5

CC1=C(C)C2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14

20240905

[ "INT", "PM7" ]

5,6-Dimethyl chrysene H=62.7 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, 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, 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", "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" ]

[ 0, 0, 0, 1.4101999998092651, 0, 0, -0.7049999833106995, 0, -1.260699987411499, -0.6603999733924866, 0.0860000029206276, 1.2502000331878662, 2.112600088119507, 0.1632000058889389, -1.2354999780654907, 2.121000051498413, -0.094200000166893, 1.2204999923706055, 1.4249000549316406, 0.4154999852180481, -2.3812999725341797, -0.006500000134110451, 0.387800008058548, -2.4075000286102295, -0.7317000031471252, 0.7386999726295471, -3.601099967956543, -2.0794999599456787, -0.40619999170303345, -1.3973000049591064, -2.1298000812530518, 0.5651000142097473, -3.6342999935150146, -0.08269999921321869, 1.3037999868392944, -4.72599983215332, -2.78439998626709, -0.08259999752044678, -2.52810001373291, -2.848400115966797, 0.9926000237464905, -4.77810001373291, -4.236700057983398, -0.40220001339912415, -2.674799919128418, -2.6909000873565674, -1.2963000535964966, -0.36340001225471497, -0.79830002784729, 1.6999000310897827, -5.832200050354004, -2.198499917984009, 1.5480999946594238, -5.855999946594238, 0.04320000112056732, 0.028999999165534973, 2.4321000576019287, 1.447100043296814, -0.09889999777078629, 2.4195001125335693, -1.7379000186920166, 0.24539999663829803, 1.273900032043457, 3.199700117111206, 0.11840000003576279, -1.225600004196167, 3.20770001411438, -0.14730000495910645, 1.1949000358581543, 1.9601000547409058, 0.6075999736785889, -3.3113999366760254, 0.9983000159263611, 1.4404000043869019, -4.708600044250488, -3.9310998916625977, 0.8834999799728394, -4.802000045776367, -4.421000003814697, -1.0240999460220337, -3.5634000301361084, -4.65939998626709, -0.9429000020027161, -1.8193000555038452, -4.829599857330322, 0.5199000239372253, -2.777600049972534, -3.262500047683716, -2.1143999099731445, -0.8299000263214111, -1.9342000484466553, -1.7948999404907227, 0.2612999975681305, -3.3770999908447266, -0.7509999871253967, 0.2985999882221222, -0.29420000314712524, 2.138200044631958, -6.690899848937988, -2.7560999393463135, 1.876099944114685, -6.730500221252441, -0.47510001063346863, 0.09489999711513519, 3.3864998817443848, 1.9848999977111816, -0.17640000581741333, 3.361599922180176 ]

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

262.3368

null

NIST

kJ/mol

null

252.450008

kJ/mol

MOPAC_580/PM7_reference

5,7-Diiodo-8-hydroxyquinoline

580

0

1

Ic1cc(I)c2c(c1O)nccc2

3.1.0

Oc1c(I)cc(I)c2cccnc12

2024.03.5

C1=CC2=C(C(=C(C=C2I)I)O)N=C1

20240905

[ "PM7" ]

5,7-Diiodo-8-hydroxyquinoline H=52.65 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, 7, 53, 53, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.370300054550171, 0, 0, 2.09089994430542, 0, 1.2175999879837036, 1.4174000024795532, 0.0003000000142492354, 2.4195001125335693, -0.02979999966919422, 0.0007999999797903001, 2.4340999126434326, -0.7476999759674072, 0.0007999999797903001, 1.2098000049591064, -2.167799949645996, 0.0017000000225380063, 1.3071999549865723, -2.777100086212158, 0.0027000000700354576, 2.5357000827789307, -1.9661999940872192, 0.00279999990016222, 3.7060000896453857, -0.6467000246047974, 0.002400000113993883, 3.6563000679016113, -0.9733999967575073, -0.0012000000569969416, -1.8806999921798706, 4.200099945068359, -0.0006000000284984708, 1.0765999555587769, 1.940999984741211, 0.00019999999494757503, 3.656599998474121, 1.9305000305175781, -0.0003000000142492354, -0.942799985408783, -2.7822999954223633, 0.0017000000225380063, 0.4059999883174896, -3.8601999282836914, 0.0034000000450760126, 2.6350998878479004, -2.4193999767303467, 0.0031999999191612005, 4.705900192260742, 2.9354000091552734, -0.00019999999494757503, 3.6702001094818115 ]

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

220.2876

null

NIST

kJ/mol

null

202.070464

kJ/mol

MOPAC_581/PM7_reference

5,8-Dihydroxy-1,4-naphthalenedione

581

0

1

O=C1C=CC(=O)c2c1c(O)ccc2O

3.1.0

O=C1C=CC(=O)c2c(O)ccc(O)c21

2024.03.5

C1=CC(=O)C2=C(C1=O)C(=CC=C2O)O

20240905

[ "PM7" ]

5,8-Dihydroxy-1,4-naphthalenedione H=-119.3 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, 8, 8, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4292000532150269, 0, 0, 2.0966999530792236, 0, 1.1901999711990356, 1.3529000282287598, 0, 2.4105000495910645, -0.03539999946951866, 0.0003000000142492354, 2.4193999767303467, -0.7307999730110168, 0.00039999998989515007, 1.180400013923645, -2.194999933242798, 0.0007999999797903001, 1.160099983215332, -2.916100025177002, 0.0005000000237487257, 2.4554998874664307, -2.2623000144958496, -0.00019999999494757503, 3.6198999881744385, -0.781000018119812, 0.0003000000142492354, 3.6796000003814697, -2.822999954223633, 0.0013000000035390258, 0.11469999700784683, -0.21629999577999115, 0.00009999999747378752, 4.760700225830078, -0.550000011920929, -0.00009999999747378752, -1.222000002861023, 2.1094000339508057, -0.0003000000142492354, 3.516700029373169, 1.945099949836731, 0, -0.9621000289916992, 3.187000036239624, 0, 1.2497999668121338, -4.006499767303467, 0.0007999999797903001, 2.3798000812530518, -2.7655999660491943, -0.0005000000237487257, 4.5903000831604, -1.5654000043869019, 0.00009999999747378752, -1.1633000373840332, 1.5299999713897705, -0.00019999999494757503, 4.352700233459473 ]

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

-499.1512

null

NIST

kJ/mol

null

-503.477456

kJ/mol

MOPAC_582/PM7_reference

5-Amino-3,4-dimethylisoxazole

582

0

1

Cc1noc(c1C)N

3.1.0

Cc1noc(N)c1C

2024.03.5

CC1=C(N)ON=C1C

20240905

[ "PM7" ]

5-Amino-3,4-dimethylisoxazole H=1.24 HR=NIST

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

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

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

[ 0, 0, 0, 1.3918999433517456, 0, 0, 1.8616000413894653, 0, 1.3003000020980835, 0.6577000021934509, 0.005900000222027302, 2.1084001064300537, -0.414900004863739, 0.00430000014603138, 1.3217999935150146, 0.5884000062942505, 0.013199999928474426, 3.5826001167297363, 3.243299961090088, 0.00559999980032444, 1.7976000308990479, 1.9785000085830688, 0.08049999922513962, -1.236299991607666, 1.0699000358581543, 0.9132000207901001, 3.9976999759674072, 1.1017999649047852, -0.8629000186920166, 4.009699821472168, -0.4519999921321869, -0.0024999999441206455, 3.949199914932251, 3.4249000549316406, 0.8626000285148621, 2.4672999382019043, 3.4719998836517334, -0.9068999886512756, 2.3710999488830566, 3.9820001125335693, 0.07599999755620956, 0.9876000285148621, 1.4210000038146973, -0.13459999859333038, -2.0425000190734863, 2.946199893951416, -0.17669999599456787, -1.3051999807357788 ]

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

5.18816

null

NIST

kJ/mol

null

16.886624

kJ/mol

MOPAC_583/PM7_reference

5-Aminovaleric acid

583

0

1

NCCCCC(=O)O

3.1.0

NCCCCC(=O)O

2024.03.5

C(CCN)CC(=O)O

20240905

[ "PM7" ]

5-Aminovaleric acid H=-109.98 HR=NIST

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

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

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

[ 0, 0, 0, 1.4805999994277954, 0, 0, 1.9789999723434448, 0, 1.4565000534057617, 3.505199909210205, 0.10130000114440918, 1.492900013923645, 4.008299827575684, 0.12290000170469284, 2.938800096511841, 5.499499797821045, 0.20149999856948853, 2.964200019836426, 5.941999912261963, 0.24950000643730164, 4.250699996948242, 6.280099868774414, 0.22390000522136688, 2.0506999492645264, -0.37689998745918274, -0.8086000084877014, 0.4648999869823456, -0.37400001287460327, 0.043299999088048935, -0.9330999851226807, 1.8174999952316284, 0.9265000224113464, -0.5170999765396118, 1.9128999710083008, -0.8593000173568726, -0.5551000237464905, 1.5155999660491943, 0.8486999869346619, 1.998900055885315, 1.635699987411499, -0.9117000102996826, 1.9781999588012695, 3.845400094985962, 1.0125000476837158, 0.9599000215530396, 3.9646999835968018, -0.744700014591217, 0.942799985408783, 3.5741000175476074, 0.9807999730110168, 3.498199939727783, 3.6693999767303467, -0.7799999713897705, 3.4927000999450684, 6.9243998527526855, 0.30230000615119934, 4.333399772644043 ]

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

-460.15632

null

NIST

kJ/mol

null

-451.679536

kJ/mol

MOPAC_584/PM7_reference

5-Chloro-8-bromo-8-hydroxyquinoline

584

0

1

Brc1cc(Cl)c2c(c1O)nccc2

3.1.0

Oc1c(Br)cc(Cl)c2cccnc12

2024.03.5

C1=CC2=C(C(=C(C=C2Cl)Br)O)N=C1

20240905

[ "SHIFT=10", "PM7" ]

5-Chloro-8-bromo-8-hydroxyquinoline H=-3.47 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, 7, 6, 6, 6, 17, 8, 35, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3794000148773193, 0, 0, 2.0978000164031982, 0, 1.211300015449524, 1.4076999425888062, 0.00009999999747378752, 2.3968000411987305, -0.00570000009611249, 0.00009999999747378752, 2.464200019836426, -0.7208999991416931, -0.00009999999747378752, 1.2426999807357788, -2.0920000076293945, -0.0003000000142492354, 1.1812000274658203, -2.77239990234375, -0.0006000000284984708, 2.3124001026153564, -2.139899969100952, -0.0007999999797903001, 3.5927000045776367, -0.771399974822998, 0.00009999999747378752, 3.664599895477295, 2.295099973678589, 0.00019999999494757503, 3.852400064468384, -0.6439999938011169, 0.00009999999747378752, -1.1780999898910522, 2.313199996948242, 0.00009999999747378752, -1.6332999467849731, 3.1933000087738037, 0, 1.1949000358581543, -3.867300033569336, -0.0008999999845400453, 2.2309000492095947, -2.757699966430664, -0.0010000000474974513, 4.488100051879883, -0.2612999975681305, 0.00039999998989515007, 4.63040018081665, -1.6420999765396118, 0, -1.0391000509262085 ]

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

-14.51848

null

NIST

kJ/mol

null

1.426744

kJ/mol

MOPAC_585/PM7_reference

5-Ethyl-2-methyl-pyridine

585

0

1

CCc1ccc(nc1)C

3.1.0

CCc1ccc(C)nc1

2024.03.5

CCC1=CN=C(C)C=C1

20240905

[ "PM7" ]

5-Ethyl-2-methyl-pyridine H=8.34 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.388800024986267, 0, 0, 2.0866000652313232, 0, 1.2137999534606934, 1.3323999643325806, -0.00039999998989515007, 2.395699977874756, -0.013100000098347664, -0.000699999975040555, 2.406399965286255, -0.6758999824523926, -0.0005000000237487257, 1.232800006866455, -2.167099952697754, -0.0006000000284984708, 1.2960000038146973, 3.581700086593628, 0.0013000000035390258, 1.1944999694824219, 4.236999988555908, -0.009399999864399433, 2.574700117111206, -0.5584999918937683, 0.00009999999747378752, -0.930400013923645, 1.934399962425232, 0.00009999999747378752, -0.9429000020027161, 1.8026000261306763, -0.0005000000237487257, 3.385999917984009, -2.5882999897003174, 0.8859999775886536, 0.8015999794006348, -2.5878000259399414, -0.8917999863624573, 0.8093000054359436, -2.5311999320983887, 0.003700000001117587, 2.3378000259399414, 3.9381000995635986, 0.8910999894142151, 0.6280999779701233, 3.940200090408325, -0.8784000277519226, 0.6140000224113464, 3.9560999870300293, -0.9003000259399414, 3.149199962615967, 3.959399938583374, 0.8744000196456909, 3.1614999771118164, 5.33050012588501, -0.010900000110268593, 2.4888999462127686 ]

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

34.89456

null

NIST

kJ/mol

null

35.505424

kJ/mol

MOPAC_586/PM7_reference

5-Methyl isoxazole

586

0

1

Cc1ccno1

3.1.0

Cc1ccno1

2024.03.5

CC1=CC=NO1

20240905

[ "PM7" ]

5-Methyl isoxazole H=8.14 HR=NIST

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

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

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

[ 0, 0, 0, 1.3717000484466553, 0, 0, -0.364300012588501, 0, -1.4000999927520752, 0.7340999841690063, -0.0003000000142492354, -2.1424999237060547, 1.8280999660491943, -0.0006000000284984708, -1.3080999851226807, 2.4166998863220215, -0.00009999999747378752, 1.024399995803833, -1.3633999824523926, 0.00019999999494757503, -1.805799961090088, -0.6771000027656555, 0.00009999999747378752, 0.8234999775886536, 3.0652999877929688, -0.8912000060081482, 0.9488999843597412, 3.0776000022888184, 0.8808000087738037, 0.9373000264167786, 1.9943000078201294, 0.008999999612569809, 2.0427000522613525 ]

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

34.05776

null

NIST

kJ/mol

null

47.526056

kJ/mol

MOPAC_587/PM7_reference

5-Methyl-2,4-hexanedione

587

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

5-Methyl-2,4-hexanedione H=-108.2 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, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5276000499725342, 0, 0, 2.0492000579833984, 0, 1.4240000247955322, 3.498500108718872, 0.3937999904155731, 1.6259000301361084, 4.305200099945068, -0.8468000292778015, 1.9577000141143799, 4.169099807739258, -1.389799952507019, 3.341099977493286, 5.012199878692627, -1.3499000072479248, 1.1224000453948975, 1.3694000244140625, -0.30889999866485596, 2.3678998947143555, 2.078000068664551, -1.2453999519348145, -0.699400007724762, -0.40230000019073486, 0.9172999858856201, 0.445499986410141, -0.39980000257492065, -0.8392000198364258, 0.5867999792098999, -0.4007999897003174, -0.08389999717473984, -1.0156999826431274, 1.8937000036239624, 0.9135000109672546, -0.5299000144004822, 3.918800115585327, 0.8906000256538391, 0.7289000153541565, 3.5701000690460205, 1.1348999738693237, 2.4479000568389893, 4.6539998054504395, -0.7368000149726868, 4.079800128936768, 3.109100103378296, -1.4766000509262085, 3.638700008392334, 4.62470006942749, -2.3870999813079834, 3.433000087738037, 3.1765999794006348, -1.2842999696731567, -0.6682000160217285, 1.7036000490188599, -2.1679999828338623, -0.23829999566078186, 1.7819000482559204, -1.267799973487854, -1.754699945449829 ]

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

-452.7088

null

NIST

kJ/mol

null

-442.39524

kJ/mol

MOPAC_588/PM7_reference

5-Methyl-3-phenyl isoxazole

588

0

1

Cc1onc(c1)c1ccccc1

3.1.0

Cc1cc(-c2ccccc2)no1

2024.03.5

CC1=CC(=NO1)C2=CC=CC=C2

20240905

[ "PM7" ]

5-Methyl-3-phenyl isoxazole H=23.6 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, 8, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4526000022888184, 0, 0, 1.8046000003814697, 0, 1.3235000371932983, 0.6585999727249146, 0, 2.101599931716919, -0.4284999966621399, 0, 1.2654000520706177, -0.8859999775886536, -0.000699999975040555, -1.154099941253662, -2.2744998931884766, -0.007499999832361937, -0.972000002861023, -3.1231000423431396, -0.008700000122189522, -2.0754001140594482, -2.5936999320983887, -0.003100000089034438, -3.3647000789642334, -1.2120000123977661, 0.0038999998942017555, -3.549999952316284, -0.358599990606308, 0.005100000184029341, -2.450000047683716, 3.0641000270843506, 0.0005000000237487257, 2.06820011138916, 2.0771000385284424, -0.00039999998989515007, -0.8637999892234802, -2.6886000633239746, -0.011800000444054604, 0.03909999877214432, -4.201700210571289, -0.0142000000923872, -1.9287999868392944, -3.2581000328063965, -0.00419999985024333, -4.226500034332275, -0.7980999946594238, 0.00860000029206276, -4.55649995803833, 0.7192000150680542, 0.010900000110268593, -2.602799892425537, 3.939300060272217, -0.03319999948143959, 1.3984999656677246, 3.1698999404907227, 0.9038000106811523, 2.695199966430664, 3.141400098800659, -0.8672999739646912, 2.7472000122070312 ]

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

98.7424

null

NIST

kJ/mol

null

151.967064

kJ/mol

MOPAC_589/PM7_reference

5-n-butyl docosane

589

0

1

CCCCCCCCCCCCCCCCCC(CCCC)CCCC

3.1.0

CCCCCCCCCCCCCCCCCC(CCCC)CCCC

2024.03.5

CCCCCCCCCCCCCCCCCC(CCCC)CCCC

20240905

[ "INT", "PM7" ]

5-n-butyl docosane H=-140.4 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, 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 ]

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

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.075200080871582, 0, 1.434499979019165, 3.6082000732421875, 0.02850000001490116, 1.429800033569336, 4.19379997253418, 0.07850000262260437, 2.857100009918213, 5.59630012512207, -0.567799985408783, 2.8512001037597656, 6.05649995803833, -0.9308000206947327, 4.268899917602539, 7.479000091552734, -1.5047999620437622, 4.243899822235107, 7.94320011138916, -1.863700032234192, 5.661200046539307, 9.377400398254395, -2.4075000286102295, 5.639500141143799, 9.845800399780273, -2.760699987411499, 7.057000160217285, 11.288599967956543, -3.281599998474121, 7.036099910736084, 11.76039981842041, -3.630500078201294, 8.453499794006348, 13.210200309753418, -4.1315999031066895, 8.433300018310547, 13.684100151062012, -4.478700160980225, 9.850500106811523, 15.139800071716309, -4.962299823760986, 9.831199645996094, 15.614999771118164, -5.3094000816345215, 11.247900009155273, 17.075599670410156, -5.778500080108643, 11.229299545288086, 17.55139923095703, -6.126800060272217, 12.645600318908691, 19.015199661254883, -6.585000038146973, 12.627900123596191, 19.493099212646484, -6.935999870300293, 14.043499946594238, 20.954099655151367, -7.386199951171875, 14.029199600219727, 4.2829999923706055, 1.5273000001907349, 3.3782999515533447, 2.997999906539917, 1.9680999517440796, 4.089399814605713, 3.1214001178741455, 3.4158999919891357, 4.583799839019775, 1.8372000455856323, 3.8617000579833984, 5.283299922943115, -0.39719998836517334, -0.003000000026077032, -1.0206999778747559, -0.4002000093460083, 0.8852999806404114, 0.506600022315979, -0.4000999927520752, -0.8822000026702881, 0.5116999745368958, 1.905500054359436, 0.8842999935150146, -0.5475999712944031, 1.9071999788284302, -0.8820000290870667, -0.5493999719619751, 1.712499976158142, -0.8912000060081482, 1.9782999753952026, 1.6780999898910522, 0.8752999901771545, 1.9844000339508057, 3.9707999229431152, 0.8901000022888184, 0.8406000137329102, 3.981300115585327, -0.8691999912261963, 0.8996999859809875, 3.537600040435791, -0.5149000287055969, 3.535799980163574, 6.321300029754639, 0.11540000140666962, 2.3733999729156494, 5.588500022888184, -1.4818999767303467, 2.2279000282287598, 5.35890007019043, -1.6632000207901, 4.716000080108643, 6.020199775695801, -0.04129999876022339, 4.92549991607666, 8.173399925231934, -0.7721999883651733, 3.79229998588562, 7.516600131988525, -2.3991000652313232, 3.5950000286102295, 7.260700225830078, -2.6119000911712646, 6.105100154876709, 7.885700225830078, -0.9739000201225281, 6.315499782562256, 10.05780029296875, -1.6598000526428223, 5.191400051116943, 9.435199737548828, -3.2994000911712646, 4.988500118255615, 9.174799919128418, -3.52020001411438, 7.499100208282471, 9.773300170898438, -1.8727999925613403, 7.711999893188477, 11.957599639892578, -2.5220999717712402, 6.5904998779296875, 11.361200332641602, -4.171000003814697, 6.383200168609619, 11.099300384521484, -4.399600028991699, 8.893799781799316, 11.675200462341309, -2.744499921798706, 9.109700202941895, 13.86970043182373, -3.361799955368042, 7.991399765014648, 13.29580020904541, -5.017899990081787, 7.777699947357178, 13.031700134277344, -5.2571001052856445, 10.287699699401855, 13.587200164794922, -3.5957000255584717, 10.508999824523926, 15.791000366210938, -4.183000087738037, 9.393600463867188, 15.237299919128418, -5.844900131225586, 9.172200202941895, 14.969900131225586, -6.095699787139893, 11.681599617004395, 15.508500099182129, -4.429500102996826, 11.909199714660645, 17.72010040283203, -4.991099834442139, 10.79640007019043, 17.183000564575195, -6.657400131225586, 10.567099571228027, 16.911300659179688, -6.9191999435424805, 13.075599670410156, 17.43709945678711, -5.249899864196777, 13.309499740600586, 19.655399322509766, -5.792099952697754, 12.199199676513672, 19.13089942932129, -7.4604997634887695, 11.962599754333496, 18.855899810791016, -7.732800006866455, 14.47089958190918, 19.373600006103516, -6.061500072479248, 14.71030044555664, 21.30109977722168, -7.641300201416016, 15.036399841308594, 21.611499786376953, -6.599100112915039, 13.643500328063965, 21.0939998626709, -8.271100044250488, 13.39840030670166, 4.511600017547607, 2.217099905014038, 2.545599937438965, 5.134699821472168, 1.6246999502182007, 4.079800128936768, 2.783900022506714, 1.2949999570846558, 4.939899921417236, 2.132200002670288, 1.878999948501587, 3.405600070953369, 3.341099977493286, 4.087699890136719, 3.7330000400543213, 3.980600118637085, 3.5085999965667725, 5.274099826812744, 1.916100025177002, 4.894899845123291, 5.638299942016602, 1.6145000457763672, 3.2314000129699707, 6.151299953460693, 0.9753999710083008, 3.8106000423431396, 4.608699798583984 ]

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

-587.4336

null

NIST

kJ/mol

null

-582.124104

kJ/mol

MOPAC_590/PM7_reference

5-Nonanone

590

0

1

CCCCC(=O)CCCC

3.1.0

CCCCC(=O)CCCC

2024.03.5

CCCCC(=O)CCCC

20240905

[ "PM7" ]

5-Nonanone H=-82.44 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, 25, 26, 27, 28 ]

[ 8, 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 ]

[ "O", "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, 1.204300045967102, 0, 0, 2.006700038909912, 0, 1.2791999578475952, 1.0848000049591064, 0.004100000020116568, 2.501800060272217, 1.895300030708313, 0.0027000000700354576, 3.803100109100342, 0.965499997138977, 0.007300000172108412, 5.01639986038208, 2.006500005722046, 0.0007999999797903001, -1.2792999744415283, 1.0846999883651733, -0.002899999963119626, -2.502000093460083, 1.8952000141143799, -0.004900000058114529, -3.8032000064849854, 0.9656000137329102, -0.006300000008195639, -5.016600131988525, 2.673799991607666, -0.8842999935150146, 1.3039000034332275, 2.676800012588501, 0.8822000026702881, 1.3014999628067017, 0.412200003862381, 0.8840000033378601, 2.4649999141693115, 0.40700000524520874, -0.871999979019165, 2.467099905014038, 2.558199882507324, -0.882099986076355, 3.8380000591278076, 2.5632998943328857, 0.883899986743927, 3.8366000652313232, 0.3215999901294708, 0.8942000269889832, 5.0243000984191895, 0.31209999322891235, -0.8726999759674072, 5.023900032043457, 1.5334999561309814, 0.004000000189989805, 5.953000068664551, 2.673099994659424, 0.8855000138282776, -1.3035999536514282, 2.6770999431610107, -0.8810999989509583, -1.302299976348877, 0.4099000096321106, -0.8809999823570251, -2.464099884033203, 0.4090999960899353, 0.875, -2.468400001525879, 2.5608999729156494, -0.8877000212669373, -3.8359999656677246, 2.5606000423431396, 0.8781999945640564, -3.8387999534606934, 0.3156999945640564, -0.8888000249862671, -5.022600173950195, 0.3183000087738037, 0.8780999779701233, -5.026299953460693, 1.5335999727249146, -0.008899999782443047, -5.953199863433838 ]

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

-344.92896

null

NIST

kJ/mol

null

-352.422504

kJ/mol

MOPAC_591/PM7_reference

5-Phenyl isoxazole

591

0

1

c1ccc(cc1)c1ccno1

3.1.0

c1ccc(-c2ccno2)cc1

2024.03.5

C1=CC=C(C=C1)C2=CC=NO2

20240905

[ "PM7" ]

5-Phenyl isoxazole H=38.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.374400019645691, 0, 0, 1.7400000095367432, 0, 1.3985999822616577, 0.6403999924659729, 0.000699999975040555, 2.140500068664551, -0.4526999890804291, 0.002099999925121665, 1.312399983406067, -1.0204999446868896, -0.009499999694526196, -1.0187000036239624, -2.3143999576568604, -0.4496999979019165, -0.7170000076293945, -3.2913999557495117, -0.4603999853134155, -1.7085000276565552, -2.9821999073028564, -0.033799998462200165, -2.999500036239624, -1.6938999891281128, 0.40630000829696655, -3.3010001182556152, -0.7117999792098999, 0.41940000653266907, -2.3145999908447266, 2.737799882888794, -0.0013000000035390258, 1.8063000440597534, 2.051100015640259, -0.006899999920278788, -0.8246999979019165, -2.557300090789795, -0.7871000170707703, 0.2912999987602234, -4.298399925231934, -0.8032000064849854, -1.4746999740600586, -3.748199939727783, -0.04349999874830246, -3.7732999324798584, -1.4543999433517456, 0.7405999898910522, -4.309199810028076, 0.2939999997615814, 0.7663999795913696, -2.5483999252319336 ]

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

160.2472

null

NIST

kJ/mol

null

189.1168

kJ/mol

MOPAC_592/PM7_reference

5-Quinolinamine

592

0

1

Nc1cccc2c1cccn2

3.1.0

Nc1cccc2ncccc12

2024.03.5

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

20240905

[ "PM7" ]

5-Quinolinamine H=50.33 HR=NIST

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

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

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

[ 0, 0, 0, 1.3711999654769897, 0, 0, 2.0517001152038574, 0, 1.2529000043869019, 1.4239000082015991, -0.0003000000142492354, 2.4133999347686768, 0.04500000178813934, -0.000699999975040555, 2.4314000606536865, -0.7113999724388123, -0.0007999999797903001, 1.2265000343322754, -2.1438000202178955, -0.0010999999940395355, 1.3322999477386475, -2.752500057220459, -0.001500000013038516, 2.5852999687194824, -1.972599983215332, -0.001500000013038516, 3.754499912261963, -0.6001999974250793, -0.0012000000569969416, 3.69569993019104, -2.9282000064849854, -0.0010999999940395355, 0.1973000019788742, -0.5439000129699707, 0.00009999999747378752, -0.9434999823570251, 1.9456000328063965, 0.00009999999747378752, -0.9200999736785889, 3.1491000652313232, 0.00019999999494757503, 1.2884999513626099, -3.8336000442504883, -0.0017000000225380063, 2.6726999282836914, -2.480299949645996, -0.0017999999690800905, 4.721199989318848, 0.016699999570846558, -0.0012000000569969416, 4.592199802398682, -2.53410005569458, -0.0007999999797903001, -0.7128999829292297, -3.920599937438965, -0.001500000013038516, 0.26829999685287476 ]

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

210.58072

null

NIST

kJ/mol

null

204.229408

kJ/mol

MOPAC_593/PM7_reference

6,6'-Paracyclophane

593

0

1

C1CCCc2ccc(cc2)CCCCCCc2ccc(CC1)cc2

3.1.0

c1cc2ccc1CCCCCCc1ccc(cc1)CCCCCC2

2024.03.5

C1CCCC2=CC=C(CCCCCCC3=CC=C(CC1)C=C3)C=C2

20240905

[ "PM7" ]

6,6'-Paracyclophane H=-18.5 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, 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 ]

[ 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 ]

[ "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" ]

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

-77.404

null

NIST

kJ/mol

null

-65.31224

kJ/mol

MOPAC_594/PM7_reference

6,7-Benzoquinoline

594

0

1

c1ccc2c(c1)cnc1c2cccc1

3.1.0

c1ccc2c(c1)cnc1ccccc12

2024.03.5

C1=CC=C2C(=C1)C3=C(C=CC=C3)C=N2

20240905

[ "PM7" ]

6,7-Benzoquinoline H=58.2 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 ]

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

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

[ 0, 0, 0, 1.3803000450134277, 0, 0, 2.0950000286102295, 0, 1.2120000123977661, 1.4153000116348267, 0, 2.4126999378204346, 0.007600000128149986, 0.0003000000142492354, 2.4244000911712646, -0.7153000235557556, 0.0007999999797903001, 1.2164000272750854, -2.1596999168395996, 0.0017000000225380063, 1.2791999578475952, -2.77239990234375, 0.0020000000949949026, 2.5532000064849854, -2.0336999893188477, 0.001500000013038516, 3.734999895095825, -0.732200026512146, 0.0010000000474974513, 3.670799970626831, -4.182199954986572, 0.00279999990016222, 2.6721999645233154, -4.961299896240234, 0.0034000000450760126, 1.5358999967575073, -4.359399795532227, 0.0032999999821186066, 0.26339998841285706, -2.984999895095825, 0.0024999999441206455, 0.13670000433921814, -0.5437999963760376, -0.00009999999747378752, -0.9437000155448914, 1.9289000034332275, 0, -0.9416000247001648, 3.183199882507324, 0, 1.1912000179290771, 1.957900047302246, -0.00019999999494757503, 3.3575000762939453, -0.18039999902248383, 0.000699999975040555, 4.621099948883057, -6.047699928283691, 0.004100000020116568, 1.6124000549316406, -4.991700172424316, 0.003800000064074993, -0.623199999332428, -2.531599998474121, 0.002400000113993883, -0.8539000153541565, -4.621799945831299, 0.003000000026077032, 3.6707000732421875 ]

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

243.5088

null

NIST

kJ/mol

null

268.437072

kJ/mol

MOPAC_595/PM7_reference

6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-Indene

595

0

1

CC(c1ccc2c(c1)C(C)(C)CC2)(C)C

3.1.0

CC(C)(C)c1ccc2c(c1)C(C)(C)CC2

2024.03.5

CC(C)(C)C1=CC=C2CCC(C)(C)C2=C1

20240905

[ "PM7" ]

6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-Indene H=-24.9 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.404099941253662, 0, 0, 1.955399990081787, 0, 1.3897000551223755, 0.7146000266075134, -0.0019000000320374966, 2.317199945449829, -0.5547000169754028, 0.0010000000474974513, 1.4038000106811523, -0.7055000066757202, -0.00009999999747378752, -1.1872999668121338, -0.007499999832361937, 0, -2.4077000617980957, 1.385599970817566, -0.00009999999747378752, -2.395900011062622, 2.1019999980926514, -0.00019999999494757503, -1.1928000450134277, -0.8098999857902527, -0.00009999999747378752, -3.694700002670288, -1.69760000705719, 1.2585999965667725, -3.725100040435791, -1.6871999502182007, -1.2660000324249268, -3.72979998588562, 0.07519999891519547, 0.006200000178068876, -4.9527997970581055, -1.4010000228881836, -1.253600001335144, 1.6413999795913696, -1.3944000005722046, 1.2603000402450562, 1.6406999826431274, 2.593899965286255, -0.8826000094413757, 1.5707999467849731, 2.5910000801086426, 0.8847000002861023, 1.5712000131607056, 0.7214999794960022, -0.8831999897956848, 2.9751999378204346, 0.7221999764442444, 0.8758999705314636, 2.97979998588562, -1.7925000190734863, -0.00039999998989515007, -1.1756000518798828, 3.187999963760376, -0.0003000000142492354, -1.2049000263214111, -1.0902999639511108, 2.167099952697754, -3.6435000896453857, -2.4161999225616455, 1.2702000141143799, -2.8996999263763428, -2.267199993133545, 1.3194999694824219, -4.657400131225586, -1.0720000267028809, -2.1696999073028564, -3.654900074005127, -2.4031999111175537, -1.288100004196167, -2.902400016784668, -2.2588000297546387, -1.3264000415802002, -4.660900115966797, 0.7189000248908997, -0.8787999749183655, -4.995800018310547, 0.7121000289916992, 0.896399974822998, -4.991099834442139, -0.5364999771118164, 0.006200000178068876, -5.861599922180176, -0.8230999708175659, -2.163300037384033, 1.4387999773025513, -2.276700019836426, -1.2728999853134155, 0.9832000136375427, -1.7595000267028809, -1.304800033569336, 2.674099922180176, -0.8111000061035156, 2.1670000553131104, 1.440000057220459, -2.2685999870300293, 1.285099983215332, 0.9807000160217285, -1.7547999620437622, 1.3127000331878662, 2.6726999282836914, 1.9478000402450562, -0.00009999999747378752, -3.327399969100952 ]

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

-104.1816

null

NIST

kJ/mol

null

-100.859504

kJ/mol

MOPAC_596/PM7_reference

6-Methyl-2(1H)-pyridinone

596

0

1

Cc1cccc(=O)[nH]1

3.1.0

Cc1cccc(=O)[nH]1

2024.03.5

CC1=CC=CC(=O)N1

20240905

[ "PM7" ]

6-Methyl-2(1H)-pyridinone H=-28.75 HR=NIST

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

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

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

[ 0, 0, 0, 1.3760000467300415, 0, 0, 2.0708999633789062, 0, 1.1871000528335571, 1.3631999492645264, 0.000699999975040555, 2.419300079345703, 0.002899999963119626, 0.0017999999690800905, 2.439199924468994, -0.7591999769210815, 0.0017999999690800905, 1.2131999731063843, -1.9645999670028687, 0.0032999999821186066, 1.0771000385284424, 2.0650999546051025, -0.0005000000237487257, -1.3236000537872314, 3.153899908065796, -0.0005000000237487257, 1.1949000358581543, 1.9386999607086182, 0.0005000000237487257, 3.3478000164031982, -0.5763000249862671, 0.00279999990016222, 3.359100103378296, 2.7167000770568848, 0.8830000162124634, -1.4291000366210938, 2.712100028991699, -0.8871999979019165, -1.430999994277954, 1.3827999830245972, 0.0024999999441206455, -2.1846001148223877, -0.5171999931335449, -0.00009999999747378752, -0.8748999834060669 ]

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

-120.29

null

NIST

kJ/mol

null

-132.293896

kJ/mol

MOPAC_597/PM7_reference

6-Methyl-5-hepten-2-one

597

0

1

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

3.1.0

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

2024.03.5

CC(=CCCC(=O)C)C

20240905

[ "PM7" ]

6-Methyl-5-hepten-2-one H=-60.1 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 ]

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

[ 0, 0, 0, 1.4921000003814697, 0, 0, 2.111599922180176, 0, 1.361299991607666, 2.247299909591675, 0.0003000000142492354, -1.107100009918213, 1.6960999965667725, 0.00009999999747378752, -2.4935998916625977, 2.803100109100342, 0.004399999976158142, -3.5548999309539795, 2.21589994430542, -0.00139999995008111, -4.94320011138916, 3.2002999782562256, 0.005799999926239252, -6.078800201416016, 1.0277999639511108, -0.011500000022351742, -5.1417999267578125, -0.39640000462532043, -0.8867999911308289, 0.5152000188827515, -0.39649999141693115, 0.883899986743927, 0.5199000239372253, -0.43220001459121704, 0.0026000000070780516, -1.0095000267028809, 1.8055000305175781, -0.8855999708175659, 1.9362000226974487, 1.8041000366210938, 0.8845999836921692, 1.937000036239624, 3.2084999084472656, 0.0007999999797903001, 1.3308000564575195, 3.3324999809265137, 0.0003000000142492354, -1.037500023841858, 1.0363999605178833, -0.8826000094413757, -2.6500000953674316, 1.031599998474121, 0.8791000247001648, -2.6491000652313232, 3.4546000957489014, 0.8913000226020813, -3.4223999977111816, 3.463099956512451, -0.8759999871253967, -3.4202001094818115, 3.839200019836426, 0.8968999981880188, -6.0528998374938965, 3.8526999950408936, -0.8755000233650208, -6.052800178527832, 2.683799982070923, 0.0015999999595806003, -7.05109977722168 ]

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

-251.4584

null

NIST

kJ/mol

null

-252.37888

kJ/mol

MOPAC_598/PM7_reference

6-Methyl-quinoline

598

0

1

Cc1ccc2c(c1)cccn2

3.1.0

Cc1ccc2ncccc2c1

2024.03.5

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

20240905

[ "PM7" ]

6-Methyl-quinoline H=38.48 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, 7, 6, 6, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.367799997329712, 0, 0, 2.0966999530792236, 0, 1.2233999967575073, 1.4316999912261963, -0.0008999999845400453, 2.4251999855041504, 0.013700000010430813, -0.0017999999690800905, 2.4588000774383545, -0.7077000141143799, -0.0013000000035390258, 1.2389999628067017, -2.082900047302246, -0.002199999988079071, 1.2069000005722046, -2.7430999279022217, -0.003800000064074993, 2.3501999378204346, -2.0985000133514404, -0.004699999932199717, 3.6242001056671143, -0.7293000221252441, -0.003700000001117587, 3.6717000007629395, -3.8382999897003174, -0.0044999998062849045, 2.2848000526428223, -0.5806999802589417, 0.00019999999494757503, -0.923799991607666, 1.922700047492981, 0.00019999999494757503, -0.9376000165939331, 3.585900068283081, 0.0017000000225380063, 1.1622999906539917, 1.9758000373840332, -0.0010000000474974513, 3.367500066757202, -2.7040998935699463, -0.006300000008195639, 4.525400161743164, -0.1931000053882599, -0.00430000014603138, 4.619999885559082, 3.9644999504089355, -0.8804000020027161, 0.6241000294685364, 3.962399959564209, 0.8913999795913696, 0.6352999806404114, 4.053599834442139, -0.00419999985024333, 2.1559998989105225 ]

[ 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, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 14, 18, 1, 14, 19, 1, 14, 20, 1 ]

161.00032

null

NIST

kJ/mol

null

167.201008

kJ/mol

MOPAC_599/PM7_reference

6-Quinolinamine

599

0

1

Nc1ccc2c(c1)cccn2

3.1.0

Nc1ccc2ncccc2c1

2024.03.5

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

20240905

[ "PM7" ]

6-Quinolinamine H=49.26 HR=NIST

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

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

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

[ 0.0066999997943639755, -0.005200000014156103, -0.00039999998989515007, 1.3753000497817993, 0.04270000010728836, -0.003100000089034438, 2.0220000743865967, 1.315600037574768, -0.003800000064074993, 1.3617000579833984, 2.4586000442504883, 0.00039999998989515007, -0.010999999940395355, 2.4260001182556152, 0.0027000000700354576, -0.7386999726295471, 1.2086999416351318, 0.000699999975040555, -2.150099992752075, 1.2374000549316406, -0.0071000000461936, -2.812299966812134, 2.455699920654297, -0.007600000128149986, -2.0780999660491943, 3.6875, 0.00039999998989515007, -0.7135000228881836, 3.6703999042510986, 0.0071000000461936, -4.199699878692627, 2.5097999572753906, 0.043699998408555984, -0.5300999879837036, -0.9524999856948853, 0.0015999999595806003, 1.979699969291687, -0.8597999811172485, -0.005499999970197678, 3.1161000728607178, 1.3801000118255615, -0.0071000000461936, -0.12380000203847885, 4.590700149536133, 0.01549999974668026, -2.6250998973846436, 4.626999855041504, 0.011300000362098217, -4.662899971008301, 3.365600109100342, -0.17110000550746918, -4.7245001792907715, 1.6786999702453613, -0.125900000333786, -2.6977999210357666, 0.30140000581741333, -0.004999999888241291 ]

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

206.10384

null

NIST

kJ/mol

null

201.355

kJ/mol

MOPAC_600/PM7_reference

8-Aminocaprylic acid

600

0

1

NCCCCCCCC(=O)O

3.1.0

NCCCCCCCC(=O)O

2024.03.5

C(CCCC(=O)O)CCCN

20240905

[ "PM7" ]

8-Aminocaprylic acid H=-125 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, 7, 8, 8, 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", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.538599967956543, 0, 0, 2.074700117111206, 0, 1.434999942779541, 3.6085000038146973, -0.020899999886751175, 1.4337999820709229, 4.152699947357178, -0.00419999985024333, 2.868299961090088, 5.6844000816345215, -0.039799999445676804, 2.8566999435424805, 6.2368998527526855, -0.013799999840557575, 4.284599781036377, 7.7291998863220215, -0.0649000033736229, 4.259300231933594, -0.48590001463890076, 0.11640000343322754, -1.3948999643325806, 8.47659969329834, -0.14419999718666077, 3.321500062942505, 8.219300270080566, -0.008799999952316284, 5.528500080108643, -0.38429999351501465, -0.9042999744415283, 0.5166000127792358, -0.3797999918460846, 0.8840000033378601, 0.5595999956130981, 1.9226000308990479, -0.8741000294685364, -0.5562000274658203, 1.9038000106811523, 0.8902000188827515, -0.5508000254631042, 1.708400011062622, 0.892300009727478, 1.976699948310852, 1.684399962425232, -0.8737000226974487, 1.9891999959945679, 3.9746999740600586, -0.9168000221252441, 0.8980000019073486, 3.997499942779541, 0.8482999801635742, 0.8697999715805054, 3.793800115585327, 0.8981000185012817, 3.397700071334839, 3.754199981689453, -0.8675000071525574, 3.4333999156951904, 6.045300006866455, -0.9426000118255615, 2.3239998817443848, 6.085700035095215, 0.816100001335144, 2.277400016784668, 5.897200107574463, 0.8959000110626221, 4.826099872589111, 5.84089994430542, -0.8657000064849854, 4.8796000480651855, -0.10159999877214432, -0.6007000207901001, -1.9869999885559082, -1.4900000095367432, 0.07490000128746033, -1.4431999921798706, 9.204899787902832, -0.03929999843239784, 5.577700138092041 ]

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

-523

null

NIST

kJ/mol

null

-515.539928

kJ/mol