molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_401/PM7_reference

2-Iodopropane

401

0

1

CC(I)C

3.1.0

CC(C)I

2024.03.5

CC(C)I

20240905

[ "PM7" ]

2-Iodopropane HR=C&P1970 H=-9.8 I=9.4 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5205999612808228, 0, 0, -0.5516999959945679, 0, -1.416599988937378, -0.7493000030517578, 1.749400019645691, 1.0994000434875488, -0.39559999108314514, -0.8623999953269958, 0.578000009059906, 1.9473999738693237, 0.011800000444054604, 1.0115000009536743, -1.6491999626159668, 0.012799999676644802, -1.4469000101089478, 1.901900053024292, -0.9070000052452087, -0.4916999936103821, 1.9443999528884888, 0.8554999828338623, -0.5425000190734863, -0.23260000348091125, -0.9072999954223633, -1.9502999782562256, -0.1996999979019165, 0.8551999926567078, -2.008699893951416 ]

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

-41.0032

null

C&P1970

kJ/mol

9.4

null

LLNBS82

eV

null

-33.300456

kJ/mol

MOPAC_402/PM7_reference

2-Isopropyl benzoic acid

402

0

1

OC(=O)c1ccccc1C(C)C

3.1.0

CC(C)c1ccccc1C(=O)O

2024.03.5

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

20240905

[ "PM7" ]

2-Isopropyl benzoic acid H=-85.85 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" ]

[ -0.022700000554323196, 0.027000000700354576, 0.008999999612569809, 1.3698999881744385, 0.050700001418590546, 0.155799999833107, 2.09660005569458, 1.1672999858856201, -0.2378000020980835, 1.4297000169754028, 2.264400005340576, -0.7842000126838684, 0.04859999939799309, 2.238600015640259, -0.9362999796867371, -0.6991000175476074, 1.11899995803833, -0.550000011920929, -0.7432000041007996, -1.1653000116348267, 0.4771000146865845, -1.8494000434875488, -1.2626999616622925, 0.9453999996185303, 0.027400000020861626, -2.2822999954223633, 0.34360000491142273, -2.1963999271392822, 1.131500005722046, -0.7184000015258789, -2.615600109100342, 1.7400000095367432, -2.0620999336242676, -2.80649995803833, 1.9114999771118164, 0.45419999957084656, 1.8868999481201172, -0.8141000270843506, 0.5803999900817871, 3.1777000427246094, 1.1859999895095825, -0.12049999833106995, 1.9931999444961548, 3.1445000171661377, -1.0927000045776367, -0.46149998903274536, 3.103100061416626, -1.3587000370025635, -0.42500001192092896, -3.1040000915527344, 0.6571999788284302, -2.6003000736236572, 0.08429999649524689, -0.6877999901771545, -2.0692999362945557, 1.2803000211715698, -2.893399953842163, -2.4400999546051025, 2.8199000358581543, -2.1017000675201416, -3.6858999729156494, 1.5801000595092773, -2.2416000366210938, -2.4159998893737793, 2.93179988861084, 0.5144000053405762, -2.5892999172210693, 1.409600019454956, 1.4076000452041626, -3.8959999084472656, 1.9726999998092651, 0.36090001463890076 ]

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

-359.1964

null

NIST

kJ/mol

null

-354.481032

kJ/mol

MOPAC_403/PM7_reference

2-Isopropyl-4-methylphenol

403

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-Isopropyl-4-methylphenol H=-47.42 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, 6, 1, 8, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.00559999980032444, 0.006899999920278788, 0.03610000014305115, 1.3280999660491943, -0.04690000042319298, -0.37790000438690186, 1.9431999921798706, 1.1574000120162964, -0.7368000149726868, 1.2633999586105347, 2.3814001083374023, -0.704200029373169, -0.060600001364946365, 2.40120005607605, -0.29260000586509705, -0.6995999813079834, 1.2144999504089355, 0.08540000021457672, 2.0304999351501465, -1.375499963760376, -0.413100004196167, 2.525599956512451, -1.7059999704360962, -1.8279999494552612, 3.174999952316284, -1.4120999574661255, 0.6085000038146973, 1.2989000082015991, -2.178499937057495, -0.12399999797344208, 3.2365000247955322, 1.2589999437332153, -1.1434999704360962, -0.5116000175476074, -0.9136000275611877, 0.32510000467300415, -2.11929988861084, 1.2578999996185303, 0.5403000116348267, 1.7838000059127808, 3.2888998985290527, -1.0008000135421753, 3.359100103378296, -1.072700023651123, -2.149399995803833, 1.7197999954223633, -1.5738999843597412, -2.5617001056671143, 2.866499900817871, -2.7455999851226807, -1.8911999464035034, 2.79259991645813, -1.2402000427246094, 1.6232000589370728, 3.9349000453948975, -0.6459000110626221, 0.42410001158714294, 3.6782000064849854, -2.3850998878479004, 0.6039000153541565, -2.23009991645813, 1.884600043296814, 1.437600016593933, -2.7734999656677246, 1.6782000064849854, -0.23739999532699585, -2.517199993133545, 0.26669999957084656, 0.7928000092506409, 3.688199996948242, 0.37689998745918274, -1.180899977684021, -0.6072999835014343, 3.3422000408172607, -0.2630000114440918 ]

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

-198.40528

null

NIST

kJ/mol

null

-209.572376

kJ/mol

MOPAC_404/PM7_reference

2-Isopropyl-5-methylphenol

404

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-Isopropyl-5-methylphenol H=-44.12 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, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.011699999682605267, -0.0017999999690800905, 0.025299999862909317, 1.350100040435791, 0.0026000000070780516, 0.34040001034736633, 2.045099973678589, 1.2077000141143799, 0.27720001339912415, 1.436400055885315, 2.419100046157837, -0.08839999884366989, 0.08110000193119049, 2.3796000480651855, -0.4034000039100647, -0.6406999826431274, 1.1861000061035156, -0.3463999927043915, 2.5107998847961426, 4.050600051879883, -1.6161999702453613, 1.5210000276565552, 4.832699775695801, 0.5756000280380249, -1.698099970817566, 1.1888999938964844, -0.5945000052452087, 3.047499895095825, 3.2407000064849854, -2.1245999336242676, 3.373300075531006, 1.2759000062942505, 0.5688999891281128, -0.7710999846458435, -1.2834999561309814, 0.09049999713897705, 1.850000023841858, -0.9146000146865845, 0.6270999908447266, 2.2400999069213867, 3.6865999698638916, -0.14910000562667847, -0.42829999327659607, 3.2971999645233154, -0.6998000144958496, 1.5809999704360962, 4.224999904632568, -2.166100025177002, 3.1224000453948975, 4.9552001953125, -1.6922999620437622, 0.6193000078201294, 5.151299953460693, 0.043800000101327896, 1.2228000164031982, 4.529099941253662, 1.5858999490737915, 2.173099994659424, 5.707399845123291, 0.669700026512146, -0.7042999863624573, -1.7350000143051147, 1.0914000272750854, -0.3716999888420105, -2.017899990081787, -0.6251000165939331, -1.8380000591278076, -1.1593999862670898, -0.1362999975681305, 3.2284998893737793, 3.526400089263916, 0.36039999127388, 3.739300012588501, 0.39820000529289246, 0.8310999870300293 ]

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

-184.59808

null

NIST

kJ/mol

null

-212.162272

kJ/mol

MOPAC_405/PM7_reference

2-Isopropyl-6-methyl-pyrocatechol

405

0

1

CC(c1ccc(c(c1O)O)C)C

3.1.0

Cc1ccc(C(C)C)c(O)c1O

2024.03.5

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

20240905

[ "PM7" ]

2-Isopropyl-6-methyl-pyrocatechol H=-90.61 HR=NIST

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

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

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

[ -0.021299999207258224, 0.02370000071823597, -0.06780000030994415, 1.325600028038025, 0.05139999836683273, -0.4404999911785126, 2.066999912261963, 1.2275999784469604, -0.3788999915122986, 1.4902000427246094, 2.4219000339508057, 0.05849999934434891, 0.1429000049829483, 2.4058001041412354, 0.4318999946117401, -0.6010000109672546, 1.216599941253662, 0.36410000920295715, -0.8274000287055969, -1.2438000440597534, -0.1356000006198883, -0.9901000261306763, -1.6857999563217163, -1.5960999727249146, -0.1688999980688095, -2.3506999015808105, 0.6983000040054321, 2.2609000205993652, 3.690700054168701, 0.1331000030040741, -1.907099962234497, 1.3456000089645386, 0.741100013256073, -0.39419999718666077, 3.5803000926971436, 0.855400025844574, 1.8028000593185425, -0.8641999959945679, -0.7861999869346619, 3.1138999462127686, 1.218500018119812, -0.6757000088691711, -1.854200005531311, -1.06850004196167, 0.28600001335144043, -1.442199945449829, -0.8921999931335449, -2.202899932861328, -0.024299999698996544, -1.9306000471115112, -2.052299976348877, -1.6269999742507935, -2.5729000568389893, -1.6747000217437744, 0.7976999878883362, -2.6526999473571777, 0.2799000144004822, 0.012900000438094139, -2.017899990081787, 1.7269999980926514, -0.8011999726295471, -3.243799924850464, 0.7408000230789185, 2.2098000049591064, 4.127900123596191, 1.1439000368118286, 1.8415000438690186, 4.446700096130371, -0.5508999824523926, 3.3197999000549316, 3.5627999305725098, -0.12070000171661377, -2.3645999431610107, 0.4657000005245209, 0.7681000232696533, -1.348099946975708, 3.456199884414673, 1.1060999631881714 ]

[ 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, 12, 1, 6, 11, 1, 7, 8, 1, 7, 15, 1, 7, 9, 1, 8, 16, 1, 8, 17, 1, 8, 18, 1, 9, 19, 1, 9, 21, 1, 9, 20, 1, 10, 23, 1, 10, 24, 1, 10, 22, 1, 11, 25, 1, 12, 26, 1 ]

-379.11224

null

NIST

kJ/mol

null

-384.953104

kJ/mol

MOPAC_406/PM7_reference

2-Isopropyl-6-methylphenol

406

0

1

CC(c1cccc(c1O)C)C

3.1.0

Cc1cccc(C(C)C)c1O

2024.03.5

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

20240905

[ "PM7" ]

2-Isopropyl-6-methylphenol H=-45.42 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, 6, 1, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.00279999990016222, 0.0019000000320374966, 0.017899999395012856, 1.3250000476837158, -0.020800000056624413, -0.43849998712539673, 1.9404000043869019, 1.2062000036239624, -0.7002000212669373, 1.2759000062942505, 2.434799909591675, -0.5282999873161316, -0.03680000081658363, 2.416599988937378, -0.07249999791383743, -0.6718000173568726, 1.2036000490188599, 0.20029999315738678, 2.0127999782562256, -1.3452999591827393, -0.6215999722480774, 2.4453999996185303, -1.5484000444412231, -2.0803000926971436, 3.1977999210357666, -1.4817999601364136, 0.3440000116825104, 1.2848000526428223, -2.165800094604492, -0.37560001015663147, 3.22189998626709, 1.3315000534057617, -1.1380000114440918, -0.5065000057220459, -0.9362999796867371, 0.23479999601840973, -1.698699951171875, 1.2008999586105347, 0.5569000244140625, 1.9889999628067017, 3.702199935913086, -0.8378999829292297, 3.254199981689453, -0.8758999705314636, -2.384700059890747, 1.6050000190734863, -1.367900013923645, -2.7632999420166016, 2.7929000854492188, -2.573899984359741, -2.247999906539917, 2.8603999614715576, -1.3944000005722046, 1.38510000705719, 3.9583001136779785, -0.7085999846458435, 0.19509999454021454, 3.6884000301361084, -2.4553000926971436, 0.2345000058412552, 2.889400005340576, 3.8120999336242676, -0.21220000088214874, 2.3369998931884766, 3.7126998901367188, -1.8837000131607056, 1.367300033569336, 4.592100143432617, -0.6840999722480774, 3.6607000827789307, 0.4505999982357025, -1.2657999992370605, -0.5712000131607056, 3.3533999919891357, 0.07320000231266022 ]

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

-190.03728

null

NIST

kJ/mol

null

-207.67284

kJ/mol

MOPAC_407/PM7_reference

2-Methoxy-3,3-dimethylbutanenitrile

407

0

1

COC(C(C)(C)C)C#N

3.1.0

COC(C#N)C(C)(C)C

2024.03.5

CC(C)(C)C(C#N)OC

20240905

[ "PM7" ]

2-Methoxy-3,3-dimethylbutanenitrile H=-39.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.5303000211715698, 0, 0, 2.0618999004364014, 0, 1.4686000347137451, 1.621399998664856, 1.1861000061035156, 2.20169997215271, 1.2735999822616577, 2.119800090789795, 2.7871999740600586, 1.499899983406067, -1.1611000299453735, 2.055500030517578, 2.072499990463257, -1.4997999668121338, 3.306299924850464, 2.055299997329712, -1.2625999450683594, -0.6927000284194946, 2.0638999938964844, 1.2477999925613403, -0.713699996471405, -0.39800000190734863, -0.8446999788284302, 0.5787000060081482, -0.40779998898506165, 0.9143000245094299, 0.447299987077713, -0.4007999897003174, -0.07729999721050262, -1.0161000490188599, 3.178800106048584, -0.07010000199079514, 1.4752000570297241, 3.1407999992370605, -1.7141000032424927, 3.210900068283081, 1.8945000171661377, -0.7156000137329102, 4.049600124359131, 1.5246000289916992, -2.4110000133514404, 3.58270001411438, 3.1480000019073486, -1.2746000289916992, -0.7511000037193298, 1.7412999868392944, -2.1686999797821045, -0.15700000524520874, 1.6705000400543213, -1.3410999774932861, -1.7158000469207764, 1.6862000226974487, 2.1721999645233154, -0.26010000705718994, 3.1575000286102295, 1.2920000553131104, -0.7020999789237976, 1.7496999502182007, 1.2580000162124634, -1.764799952507019 ]

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

-164.8496

null

NIST

kJ/mol

null

-154.799632

kJ/mol

MOPAC_408/PM7_reference

2-Methoxyethanol

408

0

1

COCCO

3.1.0

COCCO

2024.03.5

COCCO

20240905

[ "PM7" ]

2-Methoxyethanol H=-90.07 HR=NIST

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

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

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

[ 0, 0, 0, 1.4144999980926514, 0, 0, 1.961400032043457, 0, 1.3125, 3.47979998588562, 0.0003000000142492354, 1.0707000494003296, 4.031799793243408, -0.001500000013038516, 2.378499984741211, -0.2442999929189682, -0.0012000000569969416, -1.0703999996185303, -0.3926999866962433, 0.9027000069618225, 0.47839999198913574, -0.3930000066757202, -0.9014000296592712, 0.4805000126361847, 1.6403000354766846, -0.9010000228881836, 1.8621000051498413, 1.6402000188827515, 0.9010000228881836, 1.861899971961975, 3.8071999549865723, 0.9043999910354614, 0.5295000076293945, 3.8071999549865723, -0.9021000266075134, 0.5266000032424927, 5.007199764251709, -0.00139999995008111, 2.329900026321411 ]

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

-376.85288

null

NIST

kJ/mol

null

-371.62288

kJ/mol

MOPAC_409/PM7_reference

2-Methyl cis-cyclohexanol

409

0

1

CC1CCCCC1O

3.1.0

CC1CCCCC1O

2024.03.5

CC1CCCCC1O

20240905

[ "PM7" ]

2-Methyl cis-cyclohexanol H=-71.87 HR=NIST

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

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

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

[ 0, 0, 0, 1.11899995803833, 0, 0, 1.586400032043457, 0, 1.4722000360488892, 3.107100009918213, 0.15940000116825104, 1.6121000051498413, 3.5506999492645264, 1.4620000123977661, 0.940500020980835, 3.127000093460083, 1.479699969291687, -0.5340999960899353, 1.6102999448776245, 1.2939000129699707, -0.6729999780654907, 1.1629999876022339, -1.1741000413894653, 2.1291000843048096, 1.5881999731063843, -1.2417999505996704, -0.7610999941825867, 1.0485999584197998, 0.786899983882904, 2.0513999462127686, 3.629699945449829, -0.7045999765396118, 1.1654000282287598, 3.3821001052856445, 0.1565999984741211, 2.683300018310547, 4.647200107574463, 1.5769000053405762, 1.0219000577926636, 3.1147000789642334, 2.3301000595092773, 1.4700000286102295, 3.657599925994873, 0.6833999752998352, -1.0886000394821167, 3.433500051498413, 2.431999921798706, -1.004699945449829, 1.3289999961853027, 1.2889000177383423, -1.7422000169754028, 1.087399959564209, 2.1617000102996826, -0.22750000655651093, 1.5539000034332275, -1.9706000089645386, 1.7238999605178833, 2.6796000003814697, -1.3335000276565552, -0.7603999972343445, 1.2682000398635864, -1.2022000551223755, -1.8092999458312988, 1.1672999858856201, -2.157900094985962, -0.33149999380111694 ]

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

-300.70408

null

NIST

kJ/mol

null

-319.381456

kJ/mol

MOPAC_410/PM7_reference

2-Methyl heptane

410

0

1

CCCCCC(C)C

3.1.0

CCCCCC(C)C

2024.03.5

CCCCCC(C)C

20240905

[ "PM7" ]

2-Methyl heptane HR=NIST H=-51.50

[ 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, 1.529099941253662, 0, 0, 2.0776000022888184, 0, 1.4329999685287476, 3.6113998889923096, -0.006800000090152025, 1.42739999294281, 4.157800197601318, 0.007300000172108412, 2.8601999282836914, 5.696300029754639, -0.0697999969124794, 2.884200096130371, 6.322400093078613, 1.2503000497817993, 2.419300079345703, 6.174499988555908, -0.3986000120639801, 4.305200099945068, -0.40070000290870667, -0.8813999891281128, 0.5126000046730042, -0.4004000127315521, 0.885699987411499, 0.5055000185966492, -0.39649999141693115, -0.004000000189989805, -1.0211999416351318, 1.906000018119812, -0.882099986076355, -0.5511999726295471, 1.905900001525879, 0.8830000162124634, -0.5498999953269958, 1.7022000551223755, 0.8845999836921692, 1.9802000522613525, 1.6948000192642212, -0.8795999884605408, 1.983299970626831, 3.9830000400543213, -0.8968999981880188, 0.8863000273704529, 3.9900999069213867, 0.8679999709129333, 0.8666999936103821, 3.8159000873565674, 0.9160000085830688, 3.388400077819824, 3.734499931335449, -0.8450000286102295, 3.4251999855041504, 6.025199890136719, -0.8866000175476074, 2.197499990463257, 6.03439998626709, 1.4878000020980835, 1.3896000385284424, 6.0081000328063965, 2.0876998901367188, 3.051100015640259, 7.416100025177002, 1.2036000490188599, 2.4523000717163086, 5.869100093841553, 0.37400001287460327, 5.018599987030029, 5.767000198364258, -1.3533999919891357, 4.653500080108643, 7.26639986038208, -0.47209998965263367, 4.347700119018555 ]

[ 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, 14, 1, 3, 15, 1, 4, 17, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 20, 1, 6, 7, 1, 6, 8, 1, 7, 21, 1, 7, 23, 1, 7, 22, 1, 8, 26, 1, 8, 25, 1, 8, 24, 1 ]

-215.476

null

NIST

kJ/mol

null

-204.438608

kJ/mol

MOPAC_411/PM7_reference

2-Methyl hexane

411

0

1

CCCCC(C)C

3.1.0

CCCCC(C)C

2024.03.5

CCCCC(C)C

20240905

[ "PM7" ]

2-Methyl hexane HR=NIST H=-46.60

[ 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, 1.5336999893188477, 0, 0, 2.0876998901367188, 0, 1.4375, 1.8975000381469727, 1.3605999946594238, 2.11899995803833, 2.519700050354004, 1.357100009918213, 3.5218000411987305, 2.3215999603271484, 2.7084999084472656, 4.208000183105469, 2.0522000789642334, -1.2324999570846558, -0.7534999847412109, -0.40049999952316284, -0.8773999810218811, 0.5188999772071838, -0.398499995470047, 0.8885999917984009, 0.5011000037193298, -0.3970000147819519, -0.009200000204145908, -1.020400047302246, 1.8919999599456787, 0.9179999828338623, -0.5250999927520752, 1.5996999740600586, -0.7954999804496765, 2.029400110244751, 3.1638998985290527, -0.25760000944137573, 1.419100046157837, 2.351599931716919, 2.1600000858306885, 1.5046000480651855, 0.8212000131607056, 1.6060999631881714, 2.1846001148223877, 2.0696001052856445, 0.5511999726295471, 4.131499767303467, 3.5982000827789307, 1.1197999715805054, 3.455899953842163, 2.7852001190185547, 3.51990008354187, 3.635999917984009, 1.2583999633789062, 2.948899984359741, 4.319399833679199, 2.7674999237060547, 2.714200019836426, 5.208700180053711, 3.1456000804901123, -1.2345999479293823, -0.8118000030517578, 1.743299961090088, -2.160900115966797, -0.26159998774528503, 1.6682000160217285, -1.2596999406814575, -1.7789000272750854 ]

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

-194.9744

null

NIST

kJ/mol

null

-183.066736

kJ/mol

MOPAC_412/PM7_reference

2-Methyl pentane

412

0

1

CCCC(C)C

3.1.0

CCCC(C)C

2024.03.5

CCCC(C)C

20240905

[ "PM7" ]

2-Methyl pentane HR=NIST H=-41.66

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

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

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

[ 0, 0, 0, 1.5291999578475952, 0, 0, 2.077899932861328, 0, 1.4321000576019287, 3.6161000728607178, -0.06520000100135803, 1.4560999870300293, 4.232399940490723, 1.2691999673843384, 1.020799994468689, 4.097300052642822, -0.4223000109195709, 2.8689000606536865, -0.40119999647140503, -0.8866999745368958, 0.5033000111579895, -0.400299996137619, 0.8805000185966492, 0.5148000121116638, -0.39579999446868896, 0.006899999920278788, -1.0216000080108643, 1.9046000242233276, -0.8824999928474426, -0.5521000027656555, 1.904099941253662, 0.8824999928474426, -0.5521000027656555, 1.659000039100647, -0.8616999983787537, 1.9859999418258667, 1.7281999588012695, 0.8991000056266785, 1.97160005569458, 3.9511001110076904, -0.8648999929428101, 0.7516999840736389, 3.930500030517578, 1.5342999696731567, 0.0019000000320374966, 3.9230000972747803, 2.0876998901367188, 1.6793999671936035, 5.326600074768066, 1.2253999710083008, 1.039199948310852, 3.702199935913086, -1.3907999992370605, 3.1928999423980713, 3.7795000076293945, 0.32749998569488525, 3.601099967956543, 5.190199851989746, -0.4812999963760376, 2.91129994392395 ]

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

-174.30544

null

NIST

kJ/mol

null

-161.703232

kJ/mol

MOPAC_413/PM7_reference

2-Methyl propanamide

413

0

1

CC(C(=O)N)C

3.1.0

CC(C)C(N)=O

2024.03.5

CC(C)C(=O)N

20240905

[ "PM7" ]

2-Methyl propanamide H=-67.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.5302000045776367, 0, 0, 2.086400032043457, 0, 1.4246000051498413, 1.993399977684021, -1.2792999744415283, -0.6819000244140625, 1.7218999862670898, -2.3938000202178955, -0.28940001130104065, 2.7651000022888184, -1.138100028038025, -1.8252999782562256, -0.3953999876976013, -0.8964999914169312, 0.5011000037193298, -0.4065999984741211, 0.007899999618530273, -1.0176000595092773, -0.3986000120639801, 0.8738999962806702, 0.5266000032424927, 1.895400047302246, 0.9057999849319458, -0.5392000079154968, 3.1810998916625977, 0.04600000008940697, 1.434499979019165, 1.7932000160217285, -0.9138000011444092, 1.9637000560760498, 1.7109999656677246, 0.8540999889373779, 1.9989999532699585, 3.0497000217437744, -0.25949999690055847, -2.1868999004364014, 3.0989999771118164, -1.9520000219345093, -2.301100015640259 ]

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

-282.42

null

NIST

kJ/mol

null

-275.897144

kJ/mol

MOPAC_414/PM7_reference

2-Methyl pyridine

414

0

1

Cc1ccccn1

3.1.0

Cc1ccccn1

2024.03.5

CC1=NC=CC=C1

20240905

[ "PM7" ]

2-Methyl pyridine H=23.65 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, 1.3499000072479248, 0, 0, 2.0959999561309814, 0, 1.1917999982833862, 1.4164999723434448, 0.00009999999747378752, 2.4054999351501465, 0.022099999710917473, 0.0003000000142492354, 2.4103000164031982, -0.646399974822998, 0.00039999998989515007, 1.180299997329712, 2.0246999263763428, 0, -1.330899953842163, 3.1803998947143555, -0.00009999999747378752, 1.1583000421524048, 1.9692000150680542, 0.00009999999747378752, 3.344599962234497, -0.5338000059127808, 0.0003000000142492354, 3.3417999744415283, -1.7410999536514282, 0.0005000000237487257, 1.1200000047683716, 2.661099910736084, 0.8877000212669373, -1.4565999507904053, 2.6582000255584717, -0.8894000053405762, -1.458799958229065, 1.2960000038146973, 0.0026000000070780516, -2.1598000526428223 ]

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

98.9516

null

NIST

kJ/mol

null

90.868112

kJ/mol

MOPAC_415/PM7_reference

2-Methyl-1-propylamine

415

0

1

NCC(C)C

3.1.0

CC(C)CN

2024.03.5

CC(C)CN

20240905

[ "PM7" ]

2-Methyl-1-propylamine H=-23.57 HR=NIST

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

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

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

[ -0.010300000198185444, 0.00559999980032444, -0.014800000004470348, -1.0582000017166138, 1.1212999820709229, 0.011900000274181366, -0.6923999786376953, -1.3668999671936035, 0.009399999864399433, 0.8700000047683716, 0.1160999983549118, -1.281999945640564, 1.7884999513626099, 1.2736999988555908, -1.169600009918213, 0.6403999924659729, 0.10260000079870224, 0.887499988079071, -0.58160001039505, 2.102400064468384, -0.1266999989748001, -1.7941999435424805, 1.006100058555603, -0.7904000282287598, -1.5987000465393066, 1.1407999992370605, 0.9624000191688538, -1.3172999620437622, -1.5188000202178955, -0.8774999976158142, 0.037700001150369644, -2.1814000606536865, 0.04859999939799309, -1.3428000211715698, -1.465999960899353, 0.8858000040054321, 1.4112000465393066, -0.8396000266075134, -1.4488999843597412, 0.22949999570846558, 0.2840999960899353, -2.1754000186920166, 2.2911999225616455, 1.2704999446868896, -0.2980000078678131, 2.4514000415802, 1.2942999601364136, -1.926200032234192 ]

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

-98.61688

null

NIST

kJ/mol

null

-80.546184

kJ/mol

MOPAC_416/PM7_reference

2-Methyl-1H-imidazole

416

0

1

Cc1ncc[nH]1

3.1.0

Cc1ncc[nH]1

2024.03.5

CC1=NC=CN1

20240905

[ "PM7" ]

2-Methyl-1H-imidazole H=21.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.3976999521255493, 0, 0, 1.7855000495910645, 0, 1.3388999700546265, 0.6588000059127808, -0.0005000000237487257, 2.149399995803833, -0.4138999879360199, -0.0010999999940395355, 1.3387000560760498, -1.8314000368118286, -0.0020000000949949026, 1.7441999912261963, -0.5787000060081482, 0, -0.8059999942779541, 1.9763000011444092, 0, -0.8970000147819519, 2.7701001167297363, 0.0003000000142492354, 1.7644000053405762, -2.369999885559082, 0.8849999904632568, 1.3772000074386597, -2.3642001152038574, -0.8985999822616577, 1.392300009727478, -1.916100025177002, 0.0066999997943639755, 2.848599910736084 ]

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

89.956

null

NIST

kJ/mol

null

99.428576

kJ/mol

MOPAC_417/PM7_reference

2-Methyl-1H-isoindole-1,3(2H)-dione

417

0

1

CN1C(=O)c2c(C1=O)cccc2

3.1.0

CN1C(=O)c2ccccc2C1=O

2024.03.5

CN1C(=O)C2=CC=CC=C2C1=O

20240905

[ "PM7" ]

2-Methyl-1H-isoindole-1,3(2H)-dione H=-55.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.3877999782562256, 0, 0, 2.115600109100342, 0, 1.2063000202178955, 1.4003000259399414, 0.00009999999747378752, 2.3789000511169434, -0.014399999752640724, 0, 2.3785998821258545, -0.7289000153541565, 0, 1.205399990081787, -0.4871000051498413, -0.00019999999494757503, 3.797600030899048, 0.6915000081062317, 0.0005000000237487257, 4.588699817657471, 1.871399998664856, 0.0005000000237487257, 3.798799991607666, 2.9827001094818115, 0.0007999999797903001, 4.248300075531006, -1.5994999408721924, -0.0007999999797903001, 4.244800090789795, 0.6996999979019165, 0.0006000000284984708, 6.042500019073486, -0.5436999797821045, 0.00009999999747378752, -0.9451000094413757, 1.9320000410079956, 0, -0.9447000026702881, 3.2058000564575195, 0, 1.2038999795913696, -1.819100022315979, 0.0003000000142492354, 1.2024999856948853, 1.2252999544143677, -0.892799973487854, 6.428400039672852, 1.218000054359436, 0.8984000086784363, 6.428199768066406, -0.335999995470047, -0.0032999999821186066, 6.432799816131592 ]

[ 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, 9, 1, 5, 6, 2, 5, 7, 1, 6, 16, 1, 7, 11, 2, 7, 8, 1, 8, 9, 1, 8, 12, 1, 9, 10, 2, 12, 18, 1, 12, 17, 1, 12, 19, 1 ]

-233.8856

null

NIST

kJ/mol

null

-182.288512

kJ/mol

MOPAC_418/PM7_reference

2-Methyl-2-butene

418

0

1

CC=C(C)C

3.1.0

CC=C(C)C

2024.03.5

CC=C(C)C

20240905

[ "PM7" ]

2-Methyl-2-butene H=-9.92 HR=NIST

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

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

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

[ 0, 0, 0, 1.492799997329712, 0, 0, 2.1106998920440674, 0, 1.3626999855041504, 2.2481000423431396, 0.00139999995008111, -1.1064000129699707, 1.7137000560760498, 0.003000000026077032, -2.4971001148223877, -0.39419999718666077, 0.897599995136261, 0.49720001220703125, -0.3961000144481659, -0.8730000257492065, 0.5374000072479248, -0.42649999260902405, -0.02250000089406967, -1.010699987411499, 1.7997000217437744, -0.8830999732017517, 1.938099980354309, 1.805799961090088, 0.887499988079071, 1.934499979019165, 3.2074999809265137, -0.00419999985024333, 1.3319000005722046, 3.3345999717712402, 0.0019000000320374966, -1.0382000207901, 1.09089994430542, -0.8819000124931335, -2.690999984741211, 1.0949000120162964, 0.8909000158309937, -2.6898999214172363, 2.517899990081787, 0.0019000000320374966, -3.24429988861084 ]

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

-41.50528

null

NIST

kJ/mol

null

-56.35848

kJ/mol

MOPAC_419/PM7_reference

2-Methyl-2-pentanethiol

419

0

1

CCCC(S)(C)C

3.1.0

CCCC(C)(C)S

2024.03.5

CCCC(C)(C)S

20240905

[ "PM7" ]

2-Methyl-2-pentanethiol H=-35.37 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, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5247000455856323, 0, 0, 2.0969998836517334, 0, 1.4248000383377075, 1.7374000549316406, -1.2674000263214111, 2.218100070953369, 2.2880001068115234, -1.1759999990463257, 3.6417999267578125, 2.060699939727783, -1.160599946975708, -0.8306000232696533, 2.1298999786376953, 1.6116000413894653, -0.7572000026702881, -0.41600000858306885, 0.8345999717712402, 0.5805000066757202, -0.3930000066757202, -0.9229999780654907, 0.44830000400543213, -0.42410001158714294, 0.05959999933838844, -1.0089999437332153, 3.202699899673462, 0.09619999676942825, 1.398800015449524, 1.731600046157837, 0.8851000070571899, 1.9860999584197998, 2.1445999145507812, -2.1638998985290527, 1.715000033378601, 0.6402999758720398, -1.403499960899353, 2.249300003051758, 3.378200054168701, -1.063599944114685, 3.644200086593628, 1.867400050163269, -0.31929999589920044, 4.180500030517578, 2.04830002784729, -2.07669997215271, 4.217800140380859, 3.158600091934204, -1.1727999448776245, -0.8687000274658203, 1.7476999759674072, -2.125, -0.40709999203681946, 1.6973999738693237, -1.1449999809265137, -1.86489999294281, 1.6114000082015991, 1.4914000034332275, -1.9845999479293823 ]

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

-147.98808

null

NIST

kJ/mol

null

-144.9756

kJ/mol

MOPAC_420/PM7_reference

2-Methyl-2-phenyl-1,3-dioxolane

420

0

1

CC1(OCCO1)c1ccccc1

3.1.0

CC1(c2ccccc2)OCCO1

2024.03.5

CC1(C2=CC=CC=C2)OCCO1

20240905

[ "PM7" ]

2-Methyl-2-phenyl-1,3-dioxolane H=-62.60 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 ]

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

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

[ -0.0010999999940395355, 0.024800000712275505, -0.010700000450015068, 1.3162000179290771, 0.49559998512268066, 0.6255000233650208, 1.43340003490448, 1.8696999549865723, 0.27649998664855957, 0.48170000314712524, 2.1666998863220215, -0.738099992275238, -0.527999997138977, 1.166700005531311, -0.6751999855041504, -0.16030000150203705, 3.5032999515533447, -0.4059999883174896, 1.1505000591278076, 2.1393001079559326, -2.0905001163482666, 0.4325000047683716, 1.7226999998092651, -3.2098000049591064, 1.045300006866455, 1.719599962234497, -4.460899829864502, 2.3708999156951904, 2.1317999362945557, -4.588900089263916, 3.086899995803833, 2.544300079345703, -3.4660000801086426, 2.4774999618530273, 2.5476999282836914, -2.213200092315674, 0.13259999454021454, -0.763700008392334, -0.7681999802589417, -0.7735000252723694, -0.2694000005722046, 0.7166000008583069, 1.3178999423980713, 0.47530001401901245, 1.726199984550476, 2.2047998905181885, -0.021400000900030136, 0.2303999960422516, -0.9296000003814697, 3.762500047683716, -1.1438000202178955, 0.5891000032424927, 4.3043999671936035, -0.3880999982357025, -0.6399999856948853, 3.468899965286255, 0.5820000171661377, -0.6025999784469604, 1.3967000246047974, -3.1008999347686768, 0.4878999888896942, 1.395900011062622, -5.336900234222412, 2.847399950027466, 2.131999969482422, -5.566999912261963, 4.121699810028076, 2.864300012588501, -3.566699981689453, 3.0336999893188477, 2.861999988555908, -1.3293999433517456 ]

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

-261.9184

null

NIST

kJ/mol

null

-274.252832

kJ/mol

MOPAC_421/PM7_reference

2-Methyl-2-propenic acid

421

0

1

CC(=C)C(=O)O

3.1.0

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

2024.03.5

CC(=C)C(=O)O

20240905

[ "PM7" ]

2-Methyl-2-propenic acid H=-87.79 HR=NIST

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

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

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

[ 0, 0, 0, 1.4874000549316406, 0, 0, -0.7538999915122986, 0, -1.1009999513626099, -0.5891000032424927, 0.0008999999845400453, 1.3554999828338623, -0.019700000062584877, 0.007899999618530273, 2.4166998863220215, -1.9503999948501587, -0.007799999788403511, 1.31659996509552, 1.8895000219345093, 0.8831999897956848, 0.5242999792098999, 1.8896000385284424, -0.8795999884605408, 0.5300999879837036, 1.9134999513626099, -0.003599999938160181, -1.0115000009536743, -1.8379000425338745, 0.00019999999494757503, -1.0852999687194824, -0.34619998931884766, -0.0003000000142492354, -2.102099895477295, -2.3650999069213867, -0.007400000002235174, 2.2144999504089355 ]

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

-367.31336

null

NIST

kJ/mol

null

-353.033368

kJ/mol

MOPAC_422/PM7_reference

2-Methyl-2-propenyl p-tolyl sulfone

422

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-Methyl-2-propenyl p-tolyl sulfone H=-57.7 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 ]

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

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

[ -0.04830000177025795, -0.02590000070631504, 0.008999999612569809, 1.017699956893921, 0.03359999880194664, -0.894599974155426, 1.7002999782562256, 1.2303999662399292, -1.0923999547958374, 1.3278000354766846, 2.3712000846862793, -0.383899986743927, 0.2547999918460846, 2.321500062942505, 0.5026000142097473, -0.4277999997138977, 1.124500036239624, 0.7056000232696533, -0.7784000039100647, -1.308500051498413, 0.210099995136261, 2.190700054168701, 3.890399932861328, -0.6402999758720398, 2.938999891281128, 3.764400005340576, -1.8753000497817993, 1.2487000226974487, 4.9679999351501465, -0.4350999891757965, 3.3721001148223877, 3.908900022506714, 0.7261999845504761, 4.367099761962891, 5.0142998695373535, 0.5662000179290771, 5.513400077819824, 4.732600212097168, -0.34540000557899475, 4.239099979400635, 6.173500061035156, 1.2174999713897705, 1.3072999715805054, -0.8554999828338623, -1.4493000507354736, 2.5192999839782715, 1.2649999856948853, -1.8213000297546387, -0.07800000160932541, 3.218899965286255, 1.0356999635696411, -1.263700008392334, 1.0891000032424927, 1.4000999927520752, -1.562399983406067, -1.2401000261306763, 0.9761999845504761, -1.2690999507904053, -1.6363999843597412, -0.7199000120162964, -0.09950000047683716, -2.1177000999450684, 0.5174000263214111, 3.8917999267578125, 2.9326999187469482, 0.7894999980926514, 2.822999954223633, 4.012400150299072, 1.6836999654769897, 5.164700031280518, 4.469399929046631, -1.3629000186920166, 6.123700141906738, 3.8940000534057617, 0.011800000444054604, 6.179999828338623, 5.59660005569458, -0.4616999924182892, 3.416100025177002, 6.410399913787842, 1.871999979019165, 4.9415998458862305, 6.985799789428711, 1.131600022315979 ]

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

-241.4168

null

NIST

kJ/mol

null

-255.734448

kJ/mol

MOPAC_423/PM7_reference

2-Methyl-4-hydroxyquinoline

423

0

1

Cc1cc(O)c2c(n1)cccc2

3.1.0

Cc1cc(O)c2ccccc2n1

2024.03.5

CC1=NC2=C(C=CC=C2)C(=C1)O

20240905

[ "PM7" ]

2-Methyl-4-hydroxyquinoline H=-5.6 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, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3729000091552734, 0, 0, 2.0896999835968018, 0, 1.2226999998092651, 1.4322999715805054, 0.00019999999494757503, 2.4261999130249023, 0.00839999970048666, 0.0006000000284984708, 2.4518001079559326, -0.705299973487854, 0.000699999975040555, 1.2259000539779663, -2.128999948501587, 0.0013000000035390258, 1.3229999542236328, -2.767899990081787, 0.0015999999595806003, 2.5404999256134033, -1.9535000324249268, 0.0010999999940395355, 3.712899923324585, -0.6279000043869019, 0.00039999998989515007, 3.672800064086914, -2.6008999347686768, 0.0017999999690800905, 5.058599948883057, -2.7790000438690186, 0.001500000013038516, 0.13930000364780426, -0.5690000057220459, -0.00019999999494757503, -0.9315999746322632, 1.9287999868392944, -0.00009999999747378752, -0.9351000189781189, 3.1796000003814697, -0.00019999999494757503, 1.1893999576568604, 1.9637999534606934, 0.00019999999494757503, 3.3780999183654785, -3.844399929046631, 0.002199999988079071, 2.6354000568389893, -3.2372000217437744, 0.8878999948501587, 5.1940999031066895, -3.227299928665161, -0.8906000256538391, 5.199399948120117, -1.8538999557495117, 0.008200000040233135, 5.871399879455566, -3.7646000385284424, 0.0020000000949949026, 0.2508000135421753 ]

[ 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, 11, 19, 1, 11, 20, 1, 12, 21, 1 ]

-23.4304

null

NIST

kJ/mol

null

-26.158368

kJ/mol

MOPAC_424/PM7_reference

2-Methyl-5-hexen-3-yn-2-ol

424

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-Methyl-5-hexen-3-yn-2-ol HR=NIST H=11.0

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

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

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

[ 0, 0, 0, 1.5362000465393066, 0, 0, 2.050299882888794, 0, 1.3516000509262085, 2.490299940109253, -0.009499999694526196, 2.4820001125335693, 3.0002999305725098, -0.020500000566244125, 3.7922000885009766, 2.7697999477386475, 0.9625999927520752, 4.6691999435424805, 1.9997999668121338, -1.2187000513076782, -0.5730000138282776, 2.107599973678589, 1.1792000532150269, -0.8015999794006348, -0.3815000057220459, -0.9107999801635742, 0.4812000095844269, -0.3984000086784363, 0.8575999736785889, 0.5523999929428101, -0.40470001101493835, 0.03449999913573265, -1.0152000188827515, 3.606600046157837, -0.8991000056266785, 4.049699783325195, 2.178299903869629, 1.8371000289916992, 4.444499969482422, 3.1582000255584717, 0.9614999890327454, 5.67579984664917, 1.6956000328063965, -1.299299955368042, -1.496899962425232, 1.8526999950408936, 2.137399911880493, -0.3366999924182892, 3.2028000354766846, 1.1131000518798828, -0.8515999913215637, 1.729099988937378, 1.191100001335144, -1.8274999856948853 ]

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

46.024

null

NIST

kJ/mol

null

29.26708

kJ/mol

MOPAC_425/PM7_reference

2-Methyl-5-isopropylphenol

425

0

1

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

3.1.0

Cc1ccc(C(C)C)cc1O

2024.03.5

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

20240905

[ "PM7" ]

2-Methyl-5-isopropylphenol H=-46.42 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, 1, 8, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.016300000250339508, -0.0003000000142492354, -0.009499999694526196, 1.3108999729156494, -0.07970000058412552, 0.4099999964237213, 1.8907999992370605, 1.0786999464035034, 0.9448000192642212, 1.1917999982833862, 2.280600070953369, 1.0671000480651855, -0.13369999825954437, 2.3324999809265137, 0.6413000226020813, -0.7322999835014343, 1.1887999773025513, 0.10360000282526016, -1.0469000339508057, 4.030200004577637, 2.22160005569458, -0.27399998903274536, 4.709499835968018, -0.08919999748468399, -1.7657999992370605, 1.2244999408721924, -0.23070000112056732, -0.5019999742507935, -0.8794000148773193, -0.43140000104904175, 3.1765999794006348, 1.127500057220459, 1.386299967765808, -1.4882999658584595, 3.230299949645996, 2.827699899673462, 2.08489990234375, -1.3460999727249146, 0.2946000099182129, 1.6897000074386597, 3.149899959564209, 1.4891999959945679, -0.9304999709129333, 3.607300043106079, 0.751800000667572, -0.06790000200271606, 4.265200138092041, 2.6545000076293945, -1.6785000562667847, 4.918099880218506, 2.3287999629974365, 0.7247999906539917, 4.962800025939941, 0.2833999991416931, -0.16249999403953552, 4.392600059509277, -1.1328999996185303, -0.873199999332428, 5.625199794769287, -0.07900000363588333, 1.4836000204086304, -2.1619999408721924, -0.13359999656677246, 2.433000087738037, -1.7024999856948853, 1.2756999731063843, 2.9595000743865967, -1.2300000190734863, -0.3626999855041504, -1.9648000001907349, 3.4372000694274902, 0.3562000095844269, 3.6389000415802, 0.26170000433921814, 1.2904000282287598 ]

[ 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, 11, 25, 1, 13, 23, 1, 13, 21, 1, 13, 22, 1, 15, 24, 1 ]

-194.22128

null

NIST

kJ/mol

null

-211.685296

kJ/mol

MOPAC_426/PM7_reference

2-Methyl-6-t-butylaniline

426

0

1

Cc1cccc(c1N)C(C)(C)C

3.1.0

Cc1cccc(C(C)(C)C)c1N

2024.03.5

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

20240905

[ "PM7" ]

2-Methyl-6-t-butylaniline H=-10.7 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 ]

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

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

[ 0, 0, 0, 1.416100025177002, 0, 0, 2.1078999042510986, 0, 1.2051000595092773, 1.413100004196167, -0.00430000014603138, 2.4091999530792236, 0.02199999988079071, -0.01140000019222498, 2.4042999744415283, -0.7178000211715698, -0.005100000184029341, 1.2203999757766724, -0.64410001039505, -0.07760000228881836, -1.2472000122070312, 2.1872000694274902, -0.010700000450015068, -1.2795000076293945, -2.2360000610351562, -0.01489999983459711, 1.288599967956543, -2.769399881362915, 0.0348999984562397, 2.738600015640259, -2.811300039291382, 1.2308000326156616, 0.580299973487854, -2.7772998809814453, -1.315000057220459, 0.666700005531311, 3.1965999603271484, 0.0026000000070780516, 1.208400011062622, 1.9534000158309937, -0.0031999999191612005, 3.3515000343322754, -0.4814000129699707, -0.02410000003874302, 3.3710999488830566, -0.14480000734329224, 0.28110000491142273, -2.038300037384033, -1.6229000091552734, 0.1460999995470047, -1.2723000049591064, 1.9086999893188477, -0.8730999827384949, -1.905400037765503, 2.022200107574463, 0.9057000279426575, -1.8624999523162842, 3.2702999114990234, -0.0860000029206276, -1.1096999645233154, -2.4293999671936035, -0.826200008392334, 3.324199914932251, -2.4565999507904053, 0.9502000212669373, 3.2520999908447266, -3.865000009536743, 0.014399999752640724, 2.7509000301361084, -2.7664999961853027, 1.166100025177002, -0.508400022983551, -2.268699884414673, 2.132699966430664, 0.8867999911308289, -3.866499900817871, 1.3782999515533447, 0.8375999927520752, -2.4209001064300537, -2.186300039291382, 1.2309000492095947, -2.453200101852417, -1.4706000089645386, -0.36570000648498535, -3.8714001178741455, -1.3325999975204468, 0.675599992275238 ]

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

-44.7688

null

NIST

kJ/mol

null

-26.702288

kJ/mol

MOPAC_427/PM7_reference

2-Methyl-8-quinolinol

427

0

1

Cc1ccc2c(n1)c(O)ccc2

3.1.0

Cc1ccc2cccc(O)c2n1

2024.03.5

CC1=NC2=C(C=CC=C2O)C=C1

20240905

[ "PM7" ]

2-Methyl-8-quinolinol H=-9.42 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, 7, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3782000541687012, 0, 0, 2.0634000301361084, 0, 1.2338999509811401, 1.384600043296814, 0.0006000000284984708, 2.430500030517578, -0.031700000166893005, 0.0015999999595806003, 2.448199987411499, -0.741599977016449, 0.0013000000035390258, 1.2266000509262085, -2.1138999462127686, 0.0031999999191612005, 1.156999945640564, -2.8039000034332275, 0.005799999926239252, 2.2857000827789307, -2.1700000762939453, 0.005900000222027302, 3.572700023651123, -0.8044999837875366, 0.003700000001117587, 3.6466000080108643, -0.631600022315979, -0.0005000000237487257, -1.1924999952316284, -4.293799877166748, 0.008799999952316284, 2.194200038909912, 1.9275000095367432, -0.00019999999494757503, -0.9383000135421753, 3.1542999744415283, -0.0005000000237487257, 1.2206000089645386, 1.9217000007629395, 0.00039999998989515007, 3.3756000995635986, -2.791599988937378, 0.007699999958276749, 4.463600158691406, -0.2865999937057495, 0.003599999938160181, 4.6057000160217285, -1.6259000301361084, 0.0003000000142492354, -1.0671000480651855, -4.721399784088135, 0.8988000154495239, 2.6784000396728516, -4.725100040435791, -0.8790000081062317, 2.6791999340057373, -4.643400192260742, 0.008999999612569809, 1.1481000185012817 ]

[ 1, 11, 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, 12, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 11, 18, 1, 12, 21, 1, 12, 19, 1, 12, 20, 1 ]

-39.41328

null

NIST

kJ/mol

null

-30.380024

kJ/mol

MOPAC_428/PM7_reference

2-Methyl-N-(2-methylpropyl)-1-propanamine

428

0

1

CC(CNCC(C)C)C

3.1.0

CC(C)CNCC(C)C

2024.03.5

CC(C)CNCC(C)C

20240905

[ "PM7" ]

2-Methyl-N-(2-methylpropyl)-1-propanamine H=-43.21 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, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5325000286102295, 0, 0, 2.089099884033203, 0, 1.4426000118255615, 1.9780999422073364, -1.3609999418258667, 2.0172998905181885, 2.387700080871582, -1.378999948501587, 3.4416000843048096, 2.1013998985290527, -2.7723000049591064, 4.051700115203857, 3.033600091934204, -3.8229000568389893, 3.4419000148773193, 2.2894999980926514, -2.7070000171661377, 5.571499824523926, 2.058000087738037, 1.2319999933242798, -0.7444999814033508, -0.40529999136924744, -0.883899986743927, 0.5024999976158142, -0.40299999713897705, 0.8844000101089478, 0.504800021648407, -0.3928000032901764, -0.0010000000474974513, -1.0232000350952148, 1.8976999521255493, -0.9225000143051147, -0.5163999795913696, 1.5757999420166016, 0.7727000117301941, 2.0513999462127686, 3.170099973678589, 0.26420000195503235, 1.426900029182434, 1.03410005569458, -1.726099967956543, 1.9083000421524048, 1.8802000284194946, -0.5939000248908997, 4.041200160980225, 3.477799892425537, -1.1649999618530273, 3.4827001094818115, 1.0449999570846558, -3.0555999279022217, 3.829699993133545, 4.078100204467773, -3.644399881362915, 3.716200113296509, 2.9816999435424805, -3.793600082397461, 2.3436999320983887, 2.7683000564575195, -4.833099842071533, 3.7655999660491943, 1.594599962234497, -1.9993000030517578, 6.034900188446045, 3.3066000938415527, -2.399199962615967, 5.837200164794922, 2.115999937057495, -3.6870999336242676, 6.030200004577637, 3.1514999866485596, 1.22160005569458, -0.8127999901771545, 1.7627999782562256, 2.16129994392395, -0.24629999697208405, 1.6685999631881714, 1.270300030708313, -1.7680000066757202 ]

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

-180.79064

null

NIST

kJ/mol

null

-155.2264

kJ/mol

MOPAC_429/PM7_reference

2-Methyl-quinoline

429

0

1

Cc1ccc2c(n1)cccc2

3.1.0

Cc1ccc2ccccc2n1

2024.03.5

CC1=NC2=C(C=CC=C2)C=C1

20240905

[ "PM7" ]

2-Methyl-quinoline H=38.03 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, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3698999881744385, 0, 0, 2.0936999320983887, 0, 1.2202999591827393, 1.4345999956130981, -0.00009999999747378752, 2.4231998920440674, 0.016599999740719795, 0.0003000000142492354, 2.459700107574463, -0.7045000195503235, 0.0012000000569969416, 1.2395000457763672, -2.080199956893921, 0.0019000000320374966, 1.207900047302246, -2.747299909591675, 0.0017999999690800905, 2.350800037384033, -2.0950000286102295, 0.00039999998989515007, 3.6270999908447266, -0.7279000282287598, -0.00039999998989515007, 3.672300100326538, -4.239099979400635, 0.0035000001080334187, 2.2841999530792236, -0.5814999938011169, -0.00009999999747378752, -0.9225000143051147, 1.9249000549316406, -0.00009999999747378752, -0.9377999901771545, 3.1816999912261963, 0.00009999999747378752, 1.1821999549865723, 1.9835000038146973, -0.0005000000237487257, 3.363800048828125, -2.699899911880493, 0.00009999999747378752, 4.528500080108643, -0.1914999932050705, -0.0015999999595806003, 4.621200084686279, -4.6616997718811035, -0.8816999793052673, 2.780400037765503, -4.658699989318848, 0.8967999815940857, 2.768399953842163, -4.601900100708008, -0.00279999990016222, 1.2417999505996704 ]

[ 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, 11, 20, 1, 11, 19, 1, 11, 18, 1 ]

159.11752

null

NIST

kJ/mol

null

165.95836

kJ/mol

MOPAC_430/PM7_reference

2-Methylpiperidine

430

0

1

CC1CCCCN1

3.1.0

CC1CCCCN1

2024.03.5

CC1CCCCN1

20240905

[ "PM7" ]

2-Methylpiperidine H=-20.19 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5360000133514404, 0, 0, 2.073699951171875, 0, 1.4485000371932983, 3.6057000160217285, 0.05389999970793724, 1.437999963760376, 4.06820011138916, 1.2978999614715576, 0.6696000099182129, 3.4781999588012695, 1.2973999977111816, -0.753600001335144, 2.0009000301361084, 1.2378000020980835, -0.6793000102043152, -0.3871000111103058, 0.9355999827384949, 0.42570000886917114, -0.40470001101493835, -0.08969999849796295, -1.0125999450683594, -0.39570000767707825, -0.8282999992370605, 0.5949000120162964, 1.9092999696731567, -0.917900025844574, -0.5228000283241272, 1.716599941253662, -0.8939999938011169, 1.9854999780654907, 1.669800043106079, 0.8780999779701233, 1.9883999824523926, 4.019700050354004, -0.8598999977111816, 0.9746999740600586, 3.9946999549865723, 0.07699999958276749, 2.4718000888824463, 5.169000148773193, 1.3450000286102295, 0.623199999332428, 3.7330000400543213, 2.2098000049591064, 1.2020000219345093, 3.912400007247925, 0.4603999853134155, -1.3406000137329102, 3.7500998973846436, 2.2416999340057373, -1.2732000350952148, 1.5865000486373901, 1.3193999528884888, -1.6049000024795532 ]

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

-84.47496

null

NIST

kJ/mol

null

-67.19504

kJ/mol

MOPAC_431/PM7_reference

2-n-Butyl-2-methylhexanenitrile

431

0

1

CCCCC(CC#N)(CCCC)C

3.1.0

CCCCC(C)(CC#N)CCCC

2024.03.5

CCCCC(C)(CCCC)CC#N

20240905

[ "PM7" ]

2-n-Butyl-2-methylhexanenitrile H=-31.84 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, 7, 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 ]

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

[ 0, 0, 0, 1.5283000469207764, 0, 0, 2.066699981689453, 0, 1.437999963760376, 3.59879994392395, 0.012500000186264515, 1.4395999908447266, 4.238900184631348, 0.21060000360012054, 2.8289999961853027, 3.731600046157837, -0.8712999820709229, 3.8333001136779785, 2.4256999492645264, -0.5835999846458435, 4.375, 1.3837000131607056, -0.36410000920295715, 4.828800201416016, 3.9426000118255615, 1.6090999841690063, 3.378000020980835, 5.773499965667725, 0.002899999963119626, 2.717400074005127, 6.453999996185303, 0.9272000193595886, 1.7003999948501587, 7.97790002822876, 0.7414000034332275, 1.743399977684021, 8.662599563598633, 1.6483999490737915, 0.7211999893188477, -0.40130001306533813, -0.8828999996185303, 0.5110999941825867, -0.40070000290870667, 0.8827000260353088, 0.5120000243186951, -0.39890000224113464, 0.00039999998989515007, -1.0198999643325806, 1.9082000255584717, -0.8830999732017517, -0.5471000075340271, 1.9056999683380127, 0.8844000101089478, -0.5471000075340271, 1.6835999488830566, -0.888700008392334, 1.9737999439239502, 1.6713999509811401, 0.8769000172615051, 1.9850000143051147, 3.9732000827789307, -0.927299976348877, 0.9901999831199646, 3.949899911880493, 0.823199987411499, 0.76910001039505, 3.72979998588562, -1.8659000396728516, 3.3269999027252197, 4.462500095367432, -0.9670000076293945, 4.6732001304626465, 4.394999980926514, 1.7611000537872314, 4.364099979400635, 4.329599857330322, 2.3912999629974365, 2.7149999141693115, 2.8649001121520996, 1.7893999814987183, 3.4809000492095947, 6.233399868011475, 0.16189999878406525, 3.7123000621795654, 5.9847002029418945, -1.049399971961975, 2.4477999210357666, 6.202000141143799, 1.9839999675750732, 1.9092999696731567, 6.083799839019775, 0.720300018787384, 0.679099977016449, 8.359000205993652, 0.963100016117096, 2.75819993019104, 8.237799644470215, -0.31520000100135803, 1.544600009918213, 8.446499824523926, 2.705199956893921, 0.9140999913215637, 8.331500053405762, 1.4253000020980835, -0.29919999837875366, 9.75100040435791, 1.5262000560760498, 0.7473999857902527 ]

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

-133.21856

null

NIST

kJ/mol

null

-131.800184

kJ/mol

MOPAC_432/PM7_reference

2-Nitro-m-xylene

432

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-Nitro-m-xylene H=2.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.405400037765503, 0, 0, 2.0725998878479004, 0, 1.2275999784469604, 1.357200026512146, 0.014100000262260437, 2.421099901199341, -0.03449999913573265, 0.02449999935925007, 2.4086999893188477, -0.7329999804496765, 0.009499999694526196, 1.1992000341415405, -0.7105000019073486, -0.010200000368058681, -1.267300009727478, -1.7173000574111938, -0.6935999989509583, -1.3655999898910522, -0.2721000015735626, 0.6635000109672546, -2.1861000061035156, 2.1963000297546387, -0.006800000090152025, -1.2583999633789062, 3.161099910736084, -0.005200000014156103, 1.2496000528335571, -0.5835999846458435, 0.037300001829862595, 3.34879994392395, -2.2191998958587646, 0.004100000020116568, 1.2163000106811523, 1.8909000158309937, 0.01889999955892563, 3.3726999759674072, 3.265700101852417, -0.1940000057220459, -1.091599941253662, 2.114000082015991, 0.9642000198364258, -1.7824000120162964, 1.8450000286102295, -0.7662000060081482, -1.9757000207901, -2.6154000759124756, -0.9678000211715698, 0.8655999898910522, -2.6498000621795654, 0.763700008392334, 0.5432999730110168, -2.640700101852417, 0.1826000064611435, 2.2142999172210693 ]

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

8.7864

null

NIST

kJ/mol

null

-0.832616

kJ/mol

MOPAC_433/PM7_reference

2-Nitroadamantane

433

0

1

O=N(=O)C1C2CC3CC1CC(C2)C3

3.1.0

O=[N+2](=O)C1C2CC3CC(C2)CC1C3

2024.03.5

C1C2CC3CC1CC(C2)C3N(=O)=O

20240905

[ "PM7" ]

2-Nitroadamantane H=-43.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.5398999452590942, 0, 0, 2.0585999488830566, 0, 1.4508999586105347, 1.5526000261306763, 1.2587000131607056, 2.1816999912261963, 0.012799999676644802, 1.267199993133545, 2.194000005722046, -0.46239998936653137, 1.2874000072479248, 0.722100019454956, -0.515999972820282, -1.2472000122070312, 0.7355999946594238, -0.3817000091075897, -0.0010999999940395355, -1.048200011253357, 1.9322999715805054, 0.8722000122070312, -0.5507000088691711, 1.9147000312805176, -0.8902999758720398, -0.5370000004768372, 3.1710000038146973, -0.004100000020116568, 1.4467999935150146, 1.5414999723434448, -1.2548999786376953, 2.178499937057495, 1.9458999633789062, 2.1700000762939453, 1.6993000507354736, 1.9359999895095825, 1.2755000591278076, 3.218100070953369, -0.3596000075340271, 2.176500082015991, 2.722100019454956, -0.5037000179290771, 0.009200000204145908, 2.9110000133514404, -1.948199987411499, 1.4496999979019165, 0.6377999782562256, -0.030899999663233757, 2.1846001148223877, 0.2013999968767166, -1.6216000318527222, -1.2773000001907349, 0.7177000045776367, 0.0010999999940395355, -1.2502000331878662, 2.1849000453948975, -0.18449999392032623, -2.1600000858306885, 0.2085999995470047, 1.9282000064849854, -1.2847000360488892, 3.211899995803833, 1.9191999435424805, -2.1666998863220215, 1.6842000484466553, -2.525899887084961, 0.9789000153541565, -0.32670000195503235, -1.6088999509811401, 0.015200000256299973, 2.9549999237060547, -0.16349999606609344, 0.007499999832361937, 3.9623000621795654, -0.3718000054359436, -2.1572000980377197, 2.7109999656677246, -2.510200023651123, 2.074199914932251, 1.5210000276565552 ]

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

-179.912

null

NIST

kJ/mol

null

-147.126176

kJ/mol

MOPAC_434/PM7_reference

2-Nitrobutane

434

0

1

CCC(N(=O)=O)C

3.1.0

CCC(C)[N+2](=O)=O

2024.03.5

CCC(C)N(=O)=O

20240905

[ "PM7" ]

2-Nitrobutane H=-39.1 HR=G3-99

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

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

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

[ 0, 0, 0, 1.5253000259399414, 0, 0, 2.0952999591827393, 0, 1.4279999732971191, 3.5985000133514404, -0.2630000114440918, 1.4371000528335571, 1.850000023841858, 1.3507000207901, 2.0483999252319336, 1.1434999704360962, 1.3913999795913696, 3.039799928665161, 2.3649001121520996, 2.3266000747680664, 1.5351999998092651, -0.39480000734329224, -0.009700000286102295, -1.0236999988555908, -0.41130000352859497, -0.8762999773025513, 0.5145999789237976, 1.9027999639511108, -0.8889999985694885, -0.5439000129699707, 1.909500002861023, 0.8759999871253967, -0.5651000142097473, 1.5605000257492065, -0.7620000243186951, 2.057800054550171, 4.152299880981445, 0.5073000192642212, 0.8787999749183655, 4.007599830627441, -0.27869999408721924, 2.4565999507904053, 3.8327999114990234, -1.232300043106079, 0.9796000123023987, -0.4108000099658966, 0.8917999863624573, 0.4918999969959259 ]

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

-163.5944

null

G3-99

kJ/mol

null

-143.619984

kJ/mol

MOPAC_435/PM7_reference

2-Nitrofuran

435

0

1

O=N(=O)c1ccco1

3.1.0

O=[N+2](=O)c1ccco1

2024.03.5

C1=COC(=C1)N(=O)=O

20240905

[ "PM7" ]

2-Nitrofuran H=-6.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.3724000453948975, 0, 0, 1.872499942779541, 0, 1.280400037765503, 0.7405999898910522, 0.0005000000237487257, 2.159600019454956, -0.365200012922287, -0.00039999998989515007, 1.3417999744415283, -1.7696000337600708, -0.00019999999494757503, 1.5961999893188477, -2.5352001190185547, -0.00009999999747378752, 0.6488999724388123, -2.11680006980896, -0.0003000000142492354, 2.7678000926971436, 1.792799949645996, 0, -0.983299970626831, 2.8993000984191895, -0.0003000000142492354, 1.587499976158142, 0.7644000053405762, 0.000699999975040555, 3.235300064086914 ]

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

-28.8696

null

NIST

kJ/mol

null

-14.192128

kJ/mol

MOPAC_436/PM7_reference

2-Nitroisobutane

436

0

1

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

3.1.0

CC(C)(C)[N+2](=O)=O

2024.03.5

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

20240905

[ "PM7" ]

2-Nitroisobutane H=-42.2 HR=KML1970

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

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

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

[ -0.017899999395012856, -0.010599999688565731, 0.0038999998942017555, 1.5116000175476074, 0.014499999582767487, 0.025200000032782555, 2.0434999465942383, 1.4449000358581543, 0.00419999985024333, 3.1421000957489014, 1.4742000102996826, -0.02969999983906746, 2.0641000270843506, -0.7634999752044678, 1.2214000225067139, 1.9831000566482544, -0.7117000222206116, -1.230299949645996, 1.7237999439239502, 1.9976999759674072, 0.8949999809265137, 1.6931999921798706, 2.0013999938964844, -0.8773000240325928, -0.4074000120162964, -1.0382000207901, -0.05739999935030937, -0.429500013589859, 0.5440000295639038, -0.8492000102996826, -0.4293000102043152, 0.43970000743865967, 0.9154000282287598, 1.7257000207901, -0.3206000030040741, 2.166100025177002, 3.161600112915039, -0.7706999778747559, 1.2389999628067017, 1.7324999570846558, -1.812399983406067, 1.2143000364303589, 2.6707000732421875, -0.10819999873638153, -2.0325000286102295, 1.642699956893921, -1.8737000226974487, -1.3681999444961548 ]

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

-176.5648

null

KML1970

kJ/mol

null

-149.297672

kJ/mol

MOPAC_437/PM7_reference

2-Nonanone

437

0

1

CCCCCCCC(=O)C

3.1.0

CCCCCCCC(C)=O

2024.03.5

CCCCCCCC(=O)C

20240905

[ "PM7" ]

2-Nonanone H=-81.45 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, 4.26140022277832, 0, 0, 4.941500186920166, 0, 1.375100016593933, 6.467400074005127, -0.04839999973773956, 1.2237000465393066, 7.148499965667725, -0.051500000059604645, 2.599299907684326, 8.669899940490723, -0.09910000115633011, 2.4523000717163086, 2.7374000549316406, 0.050999999046325684, 0.15600000321865082, 2.0495998859405518, 0.04839999973773956, -1.2130000591278076, 0.5496000051498413, 0.10010000318288803, -1.0672999620437622, -0.23479999601840973, 0.29580000042915344, -2.3341000080108643, 4.647500038146973, 0.9014999866485596, 1.9444999694824219, 4.592700004577637, -0.8637999892234802, 1.9714000225067139, 6.765699863433838, -0.9483000040054321, 0.6549999713897705, 6.8190999031066895, 0.8159999847412109, 0.6312999725341797, 6.853700160980225, 0.848800003528595, 3.1705000400543213, 6.799600124359131, -0.9168999791145325, 3.19350004196167, 8.992199897766113, -0.9987999796867371, 1.916599988937378, 9.045499801635742, 0.7675999999046326, 1.8971999883651733, 9.163900375366211, -0.10320000350475311, 3.430000066757202, 4.556700229644775, -0.9023000001907349, -0.5667999982833862, 2.434999942779541, 0.949999988079071, 0.7275999784469604, 2.401599884033203, 0.9036999940872192, -1.8223999738693237, 2.3322999477386475, -0.8611000180244446, -1.780900001525879, -0.382099986076355, 1.3675999641418457, -2.5297999382019043, 0.25220000743865967, -0.14229999482631683, -3.2111001014709473, -1.2388999462127686, -0.14659999310970306, -2.248699903488159, 4.612400054931641, 0.8634999990463257, -0.5946000218391418, 2.378200054168701, -0.807200014591217, 0.7584999799728394 ]

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

-340.7868

null

NIST

kJ/mol

null

-356.347096

kJ/mol

MOPAC_438/PM7_reference

2-Norbornanone

438

0

1

O=C1CC2CC1CC2

3.1.0

O=C1CC2CCC1C2

2024.03.5

C1CC2CC1CC2=O

20240905

[ "PM7" ]

2-Norbornanone H=-40.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5505000352859497, 0, 0, 1.8638999462127686, 0, 1.4916000366210938, 0.5202999711036682, 0.05299999937415123, 2.2256999015808105, -0.09619999676942825, -1.3569999933242798, 2.028700113296509, -0.46860000491142273, -1.3866000175476074, 0.5184000134468079, -0.31029999256134033, 0.9068999886512756, 1.2300000190734863, -0.45170000195503235, 0.3070000112056732, -0.9452999830245972, 1.969499945640564, 0.8889999985694885, -0.4964999854564667, 1.9859999418258667, -0.8712000250816345, -0.5105000138282776, 2.950000047683716, -0.03720000013709068, 1.9910999536514282, 0.5683000087738037, 0.40130001306533813, 3.259000062942505, -0.9825000166893005, -1.4895999431610107, 2.665800094604492, 0.6082000136375427, -2.156899929046631, 2.298799991607666, -1.5504000186920166, -1.5183000564575195, 0.3747999966144562, 0.022199999541044235, -2.2132999897003174, -0.011699999682605267, 0.04560000076889992, 1.9366999864578247, 1.1222000122070312, -1.3756999969482422, 0.9523000121116638, 1.4795000553131104 ]

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

-170.7072

null

NIST

kJ/mol

null

-168.544072

kJ/mol

MOPAC_439/PM7_reference

2-Octanone

439

0

1

CCCCCCC(=O)C

3.1.0

CCCCCCC(C)=O

2024.03.5

CCCCCCC(=O)C

20240905

[ "PM7" ]

2-Octanone H=-82.47 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, 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, 1.204699993133545, 0, 0, 1.9888999462127686, 0, 1.2818000316619873, 2.011699914932251, 0.0006000000284984708, -1.2747000455856323, 1.0973999500274658, 0.0003000000142492354, -2.5028998851776123, 1.917199969291687, -0.0012000000569969416, -3.797499895095825, 0.9894000291824341, -0.0008999999845400453, -5.019199848175049, 1.8014999628067017, -0.004800000227987766, -6.321100234985352, 0.8770999908447266, -0.003599999938160181, -7.53849983215332, 2.637700080871582, -0.8809000253677368, 1.3588000535964966, 2.621999979019165, 0.891700029373169, 1.3671000003814697, 1.318600058555603, -0.009399999864399433, 2.155400037765503, 2.68179988861084, 0.8830999732017517, -1.2935999631881714, 2.68149995803833, -0.8823000192642212, -1.2941999435424805, 0.4212999939918518, -0.8772000074386597, -2.469599962234497, 0.4235999882221222, 0.8797000050544739, -2.4714999198913574, 2.5836000442504883, 0.8806999921798706, -3.8280999660491943, 2.5810999870300293, -0.8851000070571899, -3.827699899673462, 0.3197000026702881, -0.8806999921798706, -4.987599849700928, 0.32510000467300415, 0.8833000063896179, -4.990799903869629, 2.4707000255584717, 0.8754000067710876, -6.352499961853027, 2.464900016784668, -0.8895999789237976, -6.350900173187256, 0.22550000250339508, -0.8845000267028809, -7.547500133514404, 0.23330000042915344, 0.8830000162124634, -7.551499843597412, 1.4499000310897827, -0.008100000210106373, -8.472200393676758 ]

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

-345.05448

null

NIST

kJ/mol

null

-334.95012

kJ/mol

MOPAC_440/PM7_reference

2-Octyne

440

0

1

CCCCCC#CC

3.1.0

CC#CCCCCC

2024.03.5

CCCCCC#CC

20240905

[ "PM7" ]

2-Octyne H=15.24 HR=NIST

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

[ 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, 1.4286999702453613, 0, 0, 2.640399932861328, 0, 0.021199999377131462, 4.072800159454346, -0.004600000102072954, 0.07069999724626541, 4.671800136566162, 0.10689999908208847, -1.344499945640564, 6.203100204467773, 0.09929999709129333, -1.2865999937057495, 6.797800064086914, 0.2062000036239624, -2.6974000930786133, 8.325400352478027, 0.19939999282360077, -2.6470000743865967, -0.4131999909877777, 1.0210000276565552, -0.09600000083446503, -0.41370001435279846, -0.593999981880188, -0.8357999920845032, -0.41119998693466187, -0.4277999997138977, 0.9330000281333923, 6.565000057220459, 0.9352999925613403, -0.6593999862670898, 6.561500072479248, -0.8245999813079834, -0.795199990272522, 8.75570011138916, 0.27320000529289246, -3.651900053024292, 6.438600063323975, 1.1296000480651855, -3.190000057220459, 6.436100006103516, -0.6305000185966492, -3.3245999813079834, 8.707799911499023, -0.7211999893188477, -2.1926000118255615, 8.711199760437012, 1.0413999557495117, -2.061800003051758, 4.30810022354126, 1.031000018119812, -1.8317999839782715, 4.305500030517578, -0.7276999950408936, -1.97160005569458, 4.443299770355225, -0.9326000213623047, 0.5672000050544739, 4.444200038909912, 0.8348000049591064, 0.7050999999046326 ]

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

63.76416

null

NIST

kJ/mol

null

65.295504

kJ/mol

MOPAC_441/PM7_reference

2-Oxepanone

441

0

1

O=C1CCCCCO1

3.1.0

O=C1CCCCCO1

2024.03.5

C1CCC(=O)OCC1

20240905

[ "PM7" ]

2-Oxepanone H=-94.7 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, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5379999876022339, 0, 0, 2.138200044631958, 0, 1.4169000387191772, 2.0250000953674316, 1.3622000217437744, 2.1198999881744385, 0.6915000081062317, 1.5153000354766846, 2.8664000034332275, -0.34220001101493835, 0.8224999904632568, 2.1854000091552734, -0.44179999828338623, 1.1549999713897705, 0.847100019454956, -0.8203999996185303, 2.2337000370025635, 0.4918999969959259, -0.3912000060081482, -0.954200029373169, 0.4092999994754791, -0.3962000012397766, 0.08980000019073486, -1.0303000211715698, 1.9138000011444092, 0.8720999956130981, -0.5708000063896179, 1.8952000141143799, -0.8928999900817871, -0.5504999756813049, 3.2040998935699463, -0.2930000126361847, 1.3552000522613525, 1.6460000276565552, -0.7810999751091003, 2.030900001525879, 2.145900011062622, 2.1803998947143555, 1.3839999437332153, 2.859100103378296, 1.4865000247955322, 2.836400032043457, 0.39640000462532043, 2.572499990463257, 2.988800048828125, 0.6930999755859375, 1.0069999694824219, 3.848599910736084 ]

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

-396.2248

null

NIST

kJ/mol

null

-394.157904

kJ/mol

MOPAC_442/PM7_reference

2-Oxo-propanal

442

0

1

O=CC(=O)C

3.1.0

CC(=O)C=O

2024.03.5

CC(=O)C=O

20240905

[ "PM7" ]

2-Oxo-propanal H=-64.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.2021000385284424, 0, 0, 1.9681999683380127, 0, 1.320099949836731, 1.6648000478744507, 1.1277999877929688, 2.2421000003814697, 2.759999990463257, -0.8751999735832214, 1.549299955368042, 1.7984999418258667, -0.00559999980032444, -0.9176999926567078, 1.8996000289916992, 2.1043999195098877, 1.7960000038146973, 0.5917999744415283, 1.1439000368118286, 2.5020999908447266, 2.230299949645996, 1.0515999794006348, 3.1844000816345215 ]

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

-271.1232

null

NIST

kJ/mol

null

-283.240064

kJ/mol

MOPAC_443/PM7_reference

2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide

443

0

1

[O]N(C(C)(C)C)[CH]c1ccccc1

3.1.0

CC(C)(C)N([O-])[CH-]c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide H=7.4 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 ]

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

[ 0, 0, 0, 1.5334999561309814, 0, 0, -0.5257999897003174, 0, -1.4383000135421753, -0.5577999949455261, -1.2080999612808228, 0.7626000046730042, -0.4715000092983246, 1.2657999992370605, 0.6973000168800354, -0.1784999966621399, 1.4785000085830688, 1.9658000469207764, -0.5716999769210815, 2.6410000324249268, 2.7453999519348145, -1.2997000217437744, 3.71370005607605, 2.222599983215332, -1.6406999826431274, 4.793799877166748, 3.0355000495910645, -1.26010000705719, 4.816400051116943, 4.373700141906738, -0.5321000218391418, 3.749799966812134, 4.902900218963623, -0.18960000574588776, 2.6703999042510986, 4.098199844360352, -1.1294000148773193, 2.046099901199341, -0.009700000286102295, 1.9355000257492065, 0.8999999761581421, -0.48590001463890076, 1.955899953842163, -0.04179999977350235, 1.0103000402450562, 1.9212000370025635, -0.8655999898910522, -0.5507000088691711, -1.6238000392913818, 0.052299998700618744, -1.4660999774932861, -0.16979999840259552, 0.8776000142097473, -1.9976999759674072, -0.2125999927520752, -0.8978999853134155, -1.9783999919891357, -0.14869999885559082, -1.2967000007629395, 1.7750999927520752, -1.6517000198364258, -1.156599998474121, 0.8532999753952026, -0.321399986743927, -2.1410000324249268, 0.23600000143051147, 0.4106000065803528, 0.7253999710083008, 2.4944000244140625, -1.607200026512146, 3.7147998809814453, 1.174299955368042, -2.2090001106262207, 5.622099876403809, 2.615999937057495, -1.5277999639511108, 5.659200191497803, 5.005499839782715, -0.23250000178813934, 3.76419997215271, 5.948299884796143, 0.3772999942302704, 1.844099998474121, 4.519800186157227 ]

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

30.9616

null

NIST

kJ/mol

null

37.923776

kJ/mol

MOPAC_444/PM7_reference

2-Propenoic acid

444

0

1

OC(=O)C=C

3.1.0

C=CC(=O)O

2024.03.5

C=CC(=O)O

20240905

[ "PM7" ]

2-Propenoic acid H=-79.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.2051000595092773, 0, 0, 2.128499984741211, 0, 1.1425000429153442, 1.6568000316619873, 0.0003000000142492354, 2.3896000385284424, 1.8924000263214111, 0, -1.1746000051498413, 3.1914000511169434, -0.00019999999494757503, 0.8942999839782715, 0.5965999960899353, 0.0005000000237487257, 2.626499891281128, 2.290800094604492, 0.0003000000142492354, 3.266900062561035, 1.3068000078201294, 0, -1.97160005569458 ]

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

-330.536

null

NIST

kJ/mol

null

-316.850136

kJ/mol

MOPAC_445/PM7_reference

2-Pyridinol

445

0

1

Oc1ccccn1

3.1.0

Oc1ccccn1

2024.03.5

C1=CC(=NC=C1)O

20240905

[ "PM7" ]

2-Pyridinol H=-19.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.3990000486373901, 0, 0, 2.078200101852417, 0, 1.2228000164031982, 1.3629000186920166, 0, 2.413100004196167, -0.03819999843835831, 0.00009999999747378752, 2.303100109100342, -0.7224000096321106, 0.00039999998989515007, 1.1380000114440918, -1.7473000288009644, 0.00009999999747378752, 3.2435998916625977, -0.5814999938011169, 0.0003000000142492354, -0.9300000071525574, 1.9469000101089478, 0.00009999999747378752, -0.9361000061035156, 3.169100046157837, -0.00009999999747378752, 1.2405999898910522, 1.840999960899353, -0.00019999999494757503, 3.386399984359741, -0.76419997215271, 0.00009999999747378752, 3.437000036239624 ]

[ 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, 12, 1 ]

-79.496

null

NIST

kJ/mol

null

-71.634264

kJ/mol

MOPAC_446/PM7_reference

2-Pyrrolidinone

446

0

1

O=C1CCCN1

3.1.0

O=C1CCCN1

2024.03.5

C1CC(=O)NC1

20240905

[ "PM7" ]

2-Pyrrolidinone H=-47.17 HR=NIST

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

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

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

[ 0, 0, 0, 1.5383000373840332, 0, 0, 1.9701000452041626, 0, 1.4917000532150269, 0.7167999744415283, -0.006399999838322401, 2.2567999362945557, -0.41200000047683716, -0.0066999997943639755, 1.4598000049591064, -1.534000039100647, -0.010999999940395355, 1.9078999757766724, -0.42179998755455017, -0.8798999786376953, -0.5181000232696533, -0.4214000105857849, 0.8848999738693237, -0.5099999904632568, 1.937999963760376, 0.8816999793052673, -0.5260999798774719, 1.9378999471664429, -0.8822000026702881, -0.5253999829292297, 2.57069993019104, 0.8991000056266785, 1.7417999505996704, 2.578900098800659, -0.8939999938011169, 1.7396999597549438, 0.711899995803833, -0.008299999870359898, 3.253700017929077 ]

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

-197.35928

null

NIST

kJ/mol

null

-208.074504

kJ/mol

MOPAC_447/PM7_reference

2-tert-Butyl-p-cresol

447

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

2-tert-Butyl-p-cresol H=-49.47 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, 25, 26, 27, 28 ]

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

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

[ 0, 0, 0, 1.4032000303268433, 0, 0, 2.027100086212158, 0, 1.249899983406067, 1.2960000038146973, -0.003100000089034438, 2.4379000663757324, -0.10109999775886536, -0.006099999882280827, 2.3989999294281006, -0.7570000290870667, -0.003700000001117587, 1.1778000593185425, -0.7724000215530396, -0.002300000051036477, -1.1195000410079956, 1.99590003490448, -0.0017000000225380063, 3.75570011138916, 2.2014000415802, 0.00009999999747378752, -1.2855000495910645, 1.8681000471115112, 1.2654000520706177, -2.100100040435791, 3.723400115966797, 0.00559999980032444, -1.0401999950408936, 1.875100016593933, -1.2732000350952148, -2.0906999111175537, 3.1145999431610107, 0.0019000000320374966, 1.3164000511169434, -0.6725000143051147, -0.008899999782443047, 3.3250999450683594, -1.8428000211715698, -0.004100000020116568, 1.1128000020980835, -0.2401999980211258, 0.03280000016093254, -1.9558000564575195, 1.7512999773025513, 0.901199996471405, 4.3343000411987305, 1.7031999826431274, -0.8695999979972839, 4.364299774169922, 3.0885000228881836, -0.033399999141693115, 3.6572999954223633, 0.8152999877929688, 1.3251999616622925, -2.3935999870300293, 2.0838000774383545, 2.1682000160217285, -1.5144000053405762, 2.464900016784668, 1.3141000270843506, -3.017199993133545, 4.0391998291015625, 0.8988000154495239, -0.49050000309944153, 4.0441999435424805, -0.8769000172615051, -0.47609999775886536, 4.27209997177124, -0.0012000000569969416, -1.988800048828125, 2.131999969482422, -2.1702001094818115, -1.5127999782562256, 0.8152999877929688, -1.360700011253357, -2.34879994392395, 2.4442999362945557, -1.3071999549865723, -3.025599956512451 ]

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

-206.98248

null

NIST

kJ/mol

null

-226.701672

kJ/mol

MOPAC_448/PM7_reference

2a,4a,6a,6b-Tetrahydrocyclopentapentalene

448

0

1

C1=CC2C3C1C=CC3C=C2

3.1.0

C1=CC2C=CC3C=CC1C23

2024.03.5

C1=CC2C=CC3C=CC1C23

20240905

[ "PM7" ]

2a,4a,6a,6b-Tetrahydrocyclopentapentalene H=53.1 HR=NIST

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

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

[ 0, 0, 0, 1.3388999700546265, 0, 0, -0.5800999999046326, 0, -1.3907999992370605, -1.2476999759674072, 1.309999942779541, -1.7204999923706055, -0.5787000060081482, 2.0114998817443848, -2.6440999507904053, 0.6696000099182129, 1.3098000288009644, -3.113600015640259, 1.917199969291687, 2.0118000507354736, -2.6428000926971436, 2.5864999294281006, 1.3097000122070312, -1.7196999788284302, 1.9190000295639038, -0.0006000000284984708, -1.3907999992370605, 0.6694999933242798, -0.04879999905824661, -2.334199905395508, -0.6549999713897705, 0.009999999776482582, 0.8517000079154968, 1.9938000440597534, 0.009999999776482582, 0.8518000245094299, -1.260599970817566, -0.8590999841690063, -1.5509999990463257, -2.1565001010894775, 1.5872999429702759, -1.2187000513076782, -0.8330000042915344, 2.9749999046325684, -3.046099901199341, 0.6704000234603882, 1.1639000177383423, -4.21150016784668, 2.1707000732421875, 2.976099967956543, -3.0434999465942383, 3.4948999881744385, 1.586899995803833, -1.2173000574111938, 2.599400043487549, -0.8596000075340271, -1.5514999628067017, 0.6694999933242798, -0.9193999767303467, -2.9962000846862793 ]

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

222.1704

null

NIST

kJ/mol

null

218.521952

kJ/mol

MOPAC_449/PM7_reference

3(-1-Methylethyl)-phenol

449

0

1

Oc1cccc(c1)C(C)C

3.1.0

CC(C)c1cccc(O)c1

2024.03.5

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

20240905

[ "PM7" ]

3(-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, 0, 0, 1.393399953842163, 0, 0, 2.103100061416626, 0, 1.1974999904632568, 1.427899956703186, -0.00009999999747378752, 2.425100088119507, 0.0357000008225441, -0.0034000000450760126, 2.4500999450683594, -0.6518999934196472, -0.0017999999690800905, 1.2337000370025635, -2.007699966430664, -0.003000000026077032, 1.3395999670028687, 2.0313000679016113, -1.367900013923645, 4.406599998474121, 1.7940000295639038, 1.1380000114440918, 4.622300148010254, 3.189300060272217, -0.0005000000237487257, 1.1780999898910522, -0.5547999739646912, 0.0010000000474974513, -0.9297000169754028, 1.9316999912261963, 0.00009999999747378752, -0.9476000070571899, 2.220900058746338, -0.015599999576807022, 3.7070999145507812, -0.5195000171661377, -0.007600000128149986, 3.3838000297546387, -2.4507999420166016, -0.0020000000949949026, 0.45840001106262207, 2.329900026321411, -2.196000099182129, 3.753200054168701, 0.9846000075340271, -1.534999966621399, 4.685800075531006, 2.6321001052856445, -1.4284000396728516, 5.320000171661377, 0.775600016117096, 1.0015000104904175, 5.002799987792969, 1.820099949836731, 2.094899892807007, 4.088099956512451, 2.459199905395508, 1.2209999561309814, 5.488500118255615, 3.309299945831299, 0.11129999905824661, 3.47379994392395 ]

[ 1, 11, 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, 14, 1, 6, 7, 1, 7, 15, 1, 8, 13, 1, 8, 16, 1, 8, 17, 1, 8, 18, 1, 9, 13, 1, 9, 20, 1, 9, 19, 1, 9, 21, 1, 13, 22, 1 ]

-175.3096

null

NIST

kJ/mol

null

-176.066904

kJ/mol

MOPAC_450/PM7_reference

3(Dimethylamino) propanenitrile

450

0

1

N#CCCCN(C)C

3.1.0

CN(C)CCCC#N

2024.03.5

CN(C)CCCC#N

20240905

[ "PM7" ]

3(Dimethylamino) propanenitrile 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 ]

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

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

[ 0, 0, 0, 1.1567000150680542, 0, 0, 2.6006999015808105, 0, 0.00019999999494757503, 5.157800197601318, -0.19660000503063202, -2.8208000659942627, 5.0441999435424805, -1.5217000246047974, -3.4656999111175537, 6.554800033569336, 0.2842000126838684, -2.882699966430664, 2.9885001182556152, -0.8228999972343445, 0.6478000283241272, 2.9899001121520996, 0.9427000284194946, 0.4555000066757202, 5.672999858856201, -2.3046000003814697, -3.0176000595092773, 3.9941000938415527, -1.855299949645996, -3.436000108718872, 5.3180999755859375, -1.4215999841690063, -4.53000020980835, 7.279300212860107, -0.33899998664855957, -2.339400053024292, 6.600299835205078, 1.3114999532699585, -2.4844000339508057, 6.866700172424316, 0.33809998631477356, -3.9398000240325928, 3.1379001140594482, -0.155799999833107, -1.430799961090088, 4.677000045776367, -0.23469999432563782, -1.417099952697754, 2.8199000358581543, 0.6974999904632568, -2.0652999877929688, 2.7077999114990234, -1.0547000169754028, -1.9104000329971313, 5.016499996185303, -1.1363999843597412, -0.8665000200271606, 5.0854997634887695, 0.6455000042915344, -0.873199999332428 ]

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

90.3744

null

NIST

kJ/mol

null

66.726432

kJ/mol

MOPAC_451/PM7_reference

3(tert-Butyl)-1-propene

451

0

1

C=CCSC(C)(C)C

3.1.0

C=CCSC(C)(C)C

2024.03.5

CC(C)(C)SCC=C

20240905

[ "PM7" ]

3(tert-Butyl)-1-propene H=-11.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.3336000442504883, 0, 0, 2.140500068664551, 0, 1.2486000061035156, 2.7894999980926514, -1.7142000198364258, 1.4365999698638916, 4.3094000816345215, -1.5098999738693237, 2.509700059890747, 3.9305999279022217, -0.8555999994277954, 3.835400104522705, 5.363999843597412, -0.6801000237464905, 1.7836999893188477, 4.817399978637695, -2.9326000213623047, 2.7409000396728516, -0.6033999919891357, -0.007799999788403511, 0.8942999839782715, -0.5925999879837036, 0.0006000000284984708, -0.9017000198364258, 1.9078999757766724, 0.00430000014603138, -0.929099977016449, 2.9719998836517334, 0.7265999913215637, 1.1928000450134277, 1.5456000566482544, 0.2653999924659729, 2.1424999237060547, 3.5820999145507812, 0.17599999904632568, 3.711400032043457, 3.1429998874664307, -1.409500002861023, 4.36329984664917, 4.795499801635742, -0.8165000081062317, 4.511499881744385, 5.053400039672852, 0.3594000041484833, 1.629699945449829, 5.616199970245361, -1.097100019454956, 0.7994999885559082, 6.297800064086914, -0.6463000178337097, 2.3613998889923096, 4.076300144195557, -3.566999912261963, 3.245800018310547, 5.098400115966797, -3.4354000091552734, 1.8056999444961548, 5.712500095367432, -2.925600051879883, 3.377000093460083 ]

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

-46.4424

null

NIST

kJ/mol

null

-46.982136

kJ/mol

MOPAC_452/PM7_reference

3,3,4,4-Tetraethylhexane

452

0

1

CCC(C(CC)(CC)CC)(CC)CC

3.1.0

CCC(CC)(CC)C(CC)(CC)CC

2024.03.5

CCC(CC)(CC)C(CC)(CC)CC

20240905

[ "PM7" ]

3,3,4,4-Tetraethylhexane H=-63.46 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.531000018119812, 0, 0, 2.2369000911712646, 0, 1.3791999816894531, 2.0790998935699463, 1.389299988746643, 2.154900074005127, 3.104599952697754, 1.5324000120162964, 3.3303000926971436, 2.932499885559082, 0.6162999868392944, 4.540999889373779, 0.6575000286102295, 1.562999963760376, 2.7300000190734863, 0.46650001406669617, 2.8148000240325928, 3.594599962234497, 2.4393999576568604, 2.5773000717163086, 1.1983000040054321, 1.3063000440597534, 3.2095999717712402, 0.38760000467300415, 3.7688000202178955, -0.23160000145435333, 1.158400058746338, 4.201700210571289, -1.0507999658584595, -0.05959999933838844, 1.669800043106079, -1.1663000583648682, 2.2290000915527344, 1.7687000036239624, -2.5550999641418457, 1.593000054359436, -0.40849998593330383, -0.7397000193595886, 0.6966999769210815, -0.41429999470710754, 0.9768999814987183, 0.2743000090122223, -0.3833000063896179, -0.24580000340938568, -0.996999979019165, 1.8492000102996826, -0.9093999862670898, -0.5526000261306763, 1.905400037765503, 0.8463000059127808, -0.6046000123023987, 3.0485999584198, 2.5810999870300293, 3.694200038909912, 4.135200023651123, 1.426900029182434, 2.9453999996185303, 3.326200008392334, -0.38940000534057617, 4.349999904632568, 1.882599949836731, 0.5174999833106995, 4.837299823760986, 3.4774999618530273, 1.0133999586105347, 5.405700206756592, -0.07360000163316727, 1.586300015449524, 1.8991999626159668, 0.3828999996185303, 0.6787999868392944, 3.336899995803833, 0.8955000042915344, 3.705899953842163, 3.1245999336242676, 0.9401999711990356, 2.7018001079559326, 4.576000213623047, -0.5976999998092651, 3.0095999240875244, 3.764400005340576, 3.233299970626831, 2.2469000816345215, 0.5002999901771545, 2.90310001373291, 3.3898000717163086, 1.7949999570846558, 0.5102999806404114, 3.602299928665161, 1.0291999578475952, 0.8456000089645386, 2.501800060272217, -0.30880001187324524, 1.6862000226974487, 4.047599792480469, -0.20880000293254852, 4.278800010681152, 0.7504000067710876, 1.080899953842163, 4.175600051879883, -0.7110000252723694, 2.070499897003174, 3.691499948501587, -2.0179998874664307, -0.11400000005960464, 4.009500026702881, -0.517300009727478, -0.9969000220298767, 5.278600215911865, -1.2541999816894531, -0.018400000408291817, 2.1910998821258545, -1.2005000114440918, 3.2035999298095703, 0.6065000295639038, -0.9677000045776367, 2.4660000801086426, 1.250599980354309, -2.600600004196167, 0.6294000148773193, 2.8115999698638916, -2.8485000133514404, 1.430799961090088, 1.3154000043869019, -3.310499906539917, 2.2446000576019287 ]

[ 1, 17, 1, 1, 2, 1, 1, 16, 1, 1, 15, 1, 2, 19, 1, 2, 18, 1, 2, 3, 1, 3, 11, 1, 3, 4, 1, 3, 13, 1, 4, 9, 1, 4, 7, 1, 4, 5, 1, 5, 21, 1, 5, 20, 1, 5, 6, 1, 6, 22, 1, 6, 23, 1, 6, 24, 1, 7, 25, 1, 7, 26, 1, 7, 8, 1, 8, 27, 1, 8, 29, 1, 8, 28, 1, 9, 10, 1, 9, 30, 1, 9, 31, 1, 10, 33, 1, 10, 34, 1, 10, 32, 1, 11, 12, 1, 11, 35, 1, 11, 36, 1, 12, 38, 1, 12, 37, 1, 12, 39, 1, 13, 14, 1, 13, 41, 1, 13, 40, 1, 14, 42, 1, 14, 43, 1, 14, 44, 1 ]

-265.51664

null

NIST

kJ/mol

null

-240.49632

kJ/mol

MOPAC_453/PM7_reference

3,3,4,4-Tetramethyl-2-pentanone

453

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,3,4,4-Tetramethyl-2-pentanone H=-83.1 HR=NIST

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

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

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

[ -0.010499999858438969, 0.004600000102072954, -0.011599999852478504, 1.5089000463485718, -0.24410000443458557, 0.04769999906420708, 2.289900064468384, 1.1131000518798828, -0.022700000554323196, 1.8193000555038452, 1.8841999769210815, -1.2621999979019165, 0.8748999834060669, 3.0439000129699707, -1.1092000007629395, 1.8880000114440918, -1.1619000434875488, -1.126099944114685, 1.8287999629974365, -0.9855999946594238, 1.358199954032898, 3.801100015640259, 0.8927000164985657, -0.1965000033378601, 2.0797998905181885, 1.9463000297546387, 1.2482000589370728, 2.214200019836426, 1.5794999599456787, -2.3615000247955322, -0.31380000710487366, 0.4334999918937683, -0.9728999733924866, -0.3497999906539917, 0.6726999878883362, 0.784600019454956, -0.5613999962806702, -0.9366999864578247, 0.10329999774694443, 0.016200000420212746, 2.8004000186920166, -0.47350001335144043, 1.3853000402450562, 3.9096999168395996, -0.6678000092506409, 0.4880000054836273, 3.363300085067749, -2.089099884033203, 1.7836999893188477, -0.6528000235557556, -2.093600034713745, 2.9244000911712646, -1.5068000555038452, -1.0543999671936035, 1.2503000497817993, -2.051100015640259, -1.156599998474121, 1.4458999633789062, -0.45190000534057617, 2.233099937438965, 2.9070000648498535, -1.1196000576019287, 1.492300033569336, 1.374500036239624, -1.9823999404907227, 1.3625999689102173, 4.211999893188477, 0.25850000977516174, 0.5946000218391418, 4.029200077056885, 0.41690000891685486, -1.1613999605178833, 4.345600128173828, 1.8436000347137451, -0.17710000276565552, 1.0206999778747559, 2.07669997215271, 1.4910999536514282, 2.5532000064849854, 1.4681999683380127, 2.1147000789642334, 2.5288000106811523, 2.9416000843048096, 1.1542999744415283 ]

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

-347.6904

null

NIST

kJ/mol

null

-347.853576

kJ/mol

MOPAC_454/PM7_reference

3,3,4,4-Tetramethylhexane

454

0

1

CCC(C(CC)(C)C)(C)C

3.1.0

CCC(C)(C)C(C)(C)CC

2024.03.5

CCC(C)(C)C(C)(C)CC

20240905

[ "PM7" ]

3,3,4,4-Tetramethylhexane H=-63.46 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 ]

[ 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", "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, 1.5298999547958374, 0, 0, 2.1758999824523926, 0, 1.4110000133514404, 3.7509000301361084, 0.02930000051856041, 1.280500054359436, 4.39900016784668, -0.005499999970197678, 2.6903998851776123, 5.9278998374938965, 0.05730000138282776, 2.688999891281128, 1.6790000200271606, 1.2323999404907227, 2.1879000663757324, 1.721500039100647, -1.2628999948501587, 2.16510009765625, 4.247900009155273, -1.1858999729156494, 0.4767000079154968, 4.204100131988525, 1.3082000017166138, 0.5530999898910522, -0.4072999954223633, -0.8769999742507935, 0.5138000249862671, -0.4065000116825104, 0.8917999863624573, 0.4885999858379364, -0.3862000107765198, -0.014399999752640724, -1.0257999897003174, 1.8848999738693237, 0.8830000162124634, -0.5652999877929688, 1.8841999769210815, -0.8848000168800354, -0.5630000233650208, 4.010000228881836, 0.8379999995231628, 3.2920000553131104, 4.082900047302246, -0.9272000193595886, 3.2149999141693115, 6.368899822235107, -0.7795000076293945, 2.137399911880493, 6.295899868011475, 0.9851999878883362, 2.2388999462127686, 6.316999912261963, 0.014800000004470348, 3.7128000259399414, 1.8741999864578247, 2.158900022506714, 1.63919997215271, 2.155900001525879, 1.3164000511169434, 3.1689999103546143, 0.5989000201225281, 1.177299976348877, 2.363600015640259, 1.979599952697754, -2.1737000942230225, 1.6164000034332275, 2.1714999675750732, -1.3289999961853027, 3.1600000858306885, 0.6351000070571899, -1.2649999856948853, 2.3083999156951904, 4.019000053405762, -2.1266000270843506, 0.9866999983787537, 3.8022000789642334, -1.2257000207901, -0.5214999914169312, 5.334000110626221, -1.1467000246047974, 0.3366999924182892, 3.723099946975708, 1.4146000146865845, -0.4237000048160553, 3.9798998832702637, 2.204400062561035, 1.1396000385284424, 5.284999847412109, 1.2975000143051147, 0.37369999289512634 ]

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

-265.51664

null

NIST

kJ/mol

null

-224.028096

kJ/mol

MOPAC_455/PM7_reference

3,3,4-Trimethyl pentan-2-one

455

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,3,4-Trimethyl pentan-2-one H=-78.50 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 ]

[ 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" ]

[ 0.06340000033378601, -0.06780000030994415, -0.15880000591278076, 1.374400019645691, 0.12210000306367874, 0.546500027179718, 2.1145999431610107, 1.4599000215530396, 0.4230000078678131, 3.626199960708618, 1.1376999616622925, 0.2574000060558319, 3.884000062942505, 0.27880001068115234, -0.9873999953269958, 1.5831999778747559, 2.3160998821258545, -0.7261999845504761, 1.854599952697754, 2.177999973297119, 1.7581000328063965, 4.493500232696533, 2.399399995803833, 0.19359999895095825, 1.8300000429153442, -0.7601000070571899, 1.232699990272522, -0.6480000019073486, 0.730400025844574, 0.08470000326633453, 0.19629999995231628, -0.07919999957084656, -1.2482999563217163, -0.40070000290870667, -1.0254000425338745, 0.12370000034570694, 3.9339001178741455, 0.54339998960495, 1.158400058746338, 3.3519999980926514, -0.6786999702453613, -0.9315000176429749, 3.578200101852417, 0.7847999930381775, -1.9071999788284302, 4.950799942016602, 0.04410000145435333, -1.0831999778747559, 2.147700071334839, 3.2541000843048096, -0.807699978351593, 1.6680999994277954, 1.8044999837875366, -1.6908999681472778, 0.5328999757766724, 2.5906999111175537, -0.5809999704360962, 2.26200008392334, 1.6074999570846558, 2.6033999919891357, 2.3183000087738037, 3.170300006866455, 1.773900032043457, 0.7832000255584717, 2.3169000148773193, 1.9393999576568604, 4.296800136566162, 2.9851999282836914, -0.7099999785423279, 4.328199863433838, 3.0494000911712646, 1.0585999488830566, 5.5578999519348145, 2.136899948120117, 0.18320000171661377 ]

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

-328.444

null

NIST

kJ/mol

null

-329.30172

kJ/mol

MOPAC_456/PM7_reference

3,3,5,5-Tetramethyl-1-pyrazoline

456

0

1

CC1(C)N=NC(C1)(C)C

3.1.0

CC1(C)CC(C)(C)N=N1

2024.03.5

CC1(C)CC(C)(C)N=N1

20240905

[ "PM7" ]

3,3,5,5-Tetramethyl-1-pyrazoline H=9.4 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 ]

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

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

[ 0, 0, 0, 1.5598000288009644, 0, 0, 1.9170000553131104, 0, 1.4670000076293945, 0.9491000175476074, -0.002899999963119626, 2.2193000316619873, -0.38339999318122864, -0.0052999998442828655, 1.5111000537872314, 2.141900062561035, 1.2618999481201172, -0.6322000026702881, 2.1424999237060547, -1.2603000402450562, -0.6340000033378601, -1.1466000080108643, 1.2517999410629272, 1.9215999841690063, -1.1384999752044678, -1.2692999839782715, 1.9146000146865845, -0.4050000011920929, -0.8743000030517578, -0.5267999768257141, -0.4043999910354614, 0.8791999816894531, -0.5192999839782715, 1.7222000360488892, 2.1723999977111816, -0.18799999356269836, 3.230799913406372, 1.307800054550171, -0.48669999837875366, 1.948099970817566, 1.2922999858856201, -1.7099000215530396, 3.2325000762939453, -1.3016999959945679, -0.4957999885082245, 1.7312999963760376, -2.1714000701904297, -0.1826999932527542, 1.9399000406265259, -1.294800043106079, -1.7098000049591064, -0.6090999841690063, 2.165600061416626, 1.6410000324249268, -2.1373000144958496, 1.2854000329971313, 1.4557000398635864, -1.287600040435791, 1.2874000072479248, 3.011399984359741, -2.1268999576568604, -1.3092999458312988, 1.4443999528884888, -0.5924999713897705, -2.177999973297119, 1.6334999799728394, -1.2836999893188477, -1.3095999956130981, 3.003700017929077 ]

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

39.3296

null

NIST

kJ/mol

null

22.020392

kJ/mol

MOPAC_457/PM7_reference

3,3-Diethylpentane

457

0

1

CCC(CC)(CC)CC

3.1.0

CCC(CC)(CC)CC

2024.03.5

CCC(CC)(CC)CC

20240905

[ "SYMMETRY", "PM7" ]

3,3-Diethylpentane H=-55.41,0.44 HR=C&P1970

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

[ 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 ]

[ "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" ]

[ -0.06300000101327896, 0.03180000185966492, 0.031099999323487282, 1.4656000137329102, 0.01549999974668026, 0.03849999979138374, 2.1217000484466553, 1.4186999797821045, 0.07850000262260437, 3.6531999111175537, 1.2411999702453613, 0.22789999842643738, 4.326000213623047, 0.5475000143051147, -0.9567000269889832, 1.5993000268936157, 2.249300003051758, 1.2768000364303589, 1.794600009918213, 1.5846999883651733, 2.639699935913086, 1.7691999673843384, 2.1640000343322754, -1.2329000234603882, 2.436500072479248, 3.530900001525879, -1.3880000114440918, 5.404699802398682, 0.4503999948501587, -0.7900999784469604, 4.186800003051758, 1.1103999614715576, -1.8866000175476074, 3.926800012588501, -0.45980000495910645, -1.1168999671936035, 3.861599922180176, 0.666100025177002, 1.1509000062942505, 4.118299961090088, 2.233099937438965, 0.38589999079704285, 1.823099970817566, -0.5755000114440918, 0.9035000205039978, 1.8274999856948853, -0.525600016117096, -0.8572999835014343, -0.4627000093460083, -0.9886000156402588, 0.01720000058412552, -0.45989999175071716, 0.5509999990463257, -0.8472999930381775, -0.4666000008583069, 0.5297999978065491, 0.9197999835014343, 1.365399956703186, 2.2000999450683594, 3.438199996948242, 2.85479998588562, 1.4392000436782837, 2.8721001148223877, 1.3078999519348145, 0.6040999889373779, 2.684499979019165, 0.5242000222206116, 2.46560001373291, 1.124400019645691, 2.10260009765625, 3.2356998920440674, 1.2792999744415283, 2.1798999309539795, 3.978100061416626, -2.355299949645996, 3.528599977493286, 3.4572999477386475, -1.339400053024292, 2.116300106048584, 4.230199813842773, -0.6086999773979187, 0.670799970626831, 2.2894999980926514, -1.2924000024795532, 2.0411999225616455, 1.524999976158142, -2.095400094985962 ]

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

-231.83544

1.8409600000000002

C&P1970

kJ/mol

null

-210.195792

kJ/mol

MOPAC_458/PM7_reference

3,3-Dimethyl hexane

458

0

1

CCCC(CC)(C)C

3.1.0

CCCC(C)(C)CC

2024.03.5

CCCC(C)(C)CC

20240905

[ "PM7" ]

3,3-Dimethyl hexane HR=NIST H=-52.61

[ 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, 1.5299999713897705, 0, 0, 2.0717999935150146, 0, 1.4342999458312988, 3.6194000244140625, 0.00039999998989515007, 1.5311000347137451, 3.966900110244751, 0.0012000000569969416, 3.0434000492095947, 5.4653000831604, -0.0008999999845400453, 3.3457999229431152, 4.192500114440918, -1.2552000284194946, 0.8593000173568726, 4.191100120544434, 1.254699945449829, 0.855400025844574, -0.4011000096797943, -0.8833000063896179, 0.5090000033378601, -0.4009000062942505, 0.8840000033378601, 0.5078999996185303, -0.39480000734329224, -0.0006000000284984708, -1.0219000577926636, 1.9026999473571777, -0.8827999830245972, -0.5526999831199646, 1.9026000499725342, 0.8835999965667725, -0.5514000058174133, 1.6757999658584595, 0.8827000260353088, 1.9714000225067139, 1.6758999824523926, -0.8830999732017517, 1.9711999893188477, 3.5009000301361084, 0.8858000040054321, 3.5185000896453857, 3.498800039291382, -0.8812999725341797, 3.5202999114990234, 5.959700107574463, -0.8880000114440918, 2.9354000091552734, 5.963799953460693, 0.8799999952316284, 2.9274001121520996, 5.645500183105469, 0.002899999963119626, 4.426700115203857, 5.284900188446045, -1.2826000452041626, 0.9319000244140625, 3.803800106048584, -2.1673998832702637, 1.3229000568389893, 3.941800117492676, -1.2896000146865845, -0.20600000023841858, 3.7997000217437744, 2.1679999828338623, 1.3147000074386597, 5.283199787139893, 1.2862000465393066, 0.9320999979972839, 3.9428999423980713, 1.284500002861023, -0.21050000190734863 ]

[ 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, 8, 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, 8, 26, 1, 8, 25, 1, 8, 24, 1 ]

-220.12024

null

NIST

kJ/mol

null

-199.380152

kJ/mol

MOPAC_459/PM7_reference

3,3-Dimethyl pentane

459

0

1

CCC(CC)(C)C

3.1.0

CCC(C)(C)CC

2024.03.5

CCC(C)(C)CC

20240905

[ "PM7" ]

3,3-Dimethyl pentane HR=NIST H=-48.17

[ 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, 1.528499960899353, 0, 0, 2.171299934387207, 0, 1.4121999740600586, 3.708699941635132, -0.004800000227987766, 1.2000000476837158, 4.523499965667725, -0.0027000000700354576, 2.493000030517578, 1.7488000392913818, 1.2582000494003296, 2.1835999488830566, 1.7405999898910522, -1.253000020980835, 2.1874001026153564, -0.40459999442100525, -0.886900007724762, 0.5, -0.4043000042438507, 0.8809000253677368, 0.510699987411499, -0.38989999890327454, 0.00559999980032444, -1.0240999460220337, 1.8902000188827515, -0.8828999996185303, -0.5609999895095825, 1.8897000551223755, 0.883899986743927, -0.5601000189781189, 3.9853999614715576, -0.8912000060081482, 0.597599983215332, 3.990299940109253, 0.8758999705314636, 0.59170001745224, 4.3206000328063965, 0.8883000016212463, 3.0973000526428223, 4.302700042724609, -0.8794000148773193, 3.111599922180176, 5.597799777984619, -0.014499999582767487, 2.2769999504089355, 2.2044999599456787, 1.2869000434875488, 3.1786999702453613, 2.045300006866455, 2.169100046157837, 1.6548000574111938, 0.6636000275611877, 1.2929999828338623, 2.3245999813079834, 2.0278000831604004, -2.16729998588562, 1.6591999530792236, 2.2007999420166016, -1.2847000360488892, 3.180299997329712, 0.6557000279426575, -1.2782000303268433, 2.3320999145507812 ]

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

-201.54328

null

NIST

kJ/mol

null

-177.271896

kJ/mol

MOPAC_460/PM7_reference

3,3-Dimethyl-2-pentanone

460

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,3-Dimethyl-2-pentanone H=-72.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.5268000364303589, 0, 0, 2.1617000102996826, 0, 1.4076000452041626, 3.6851000785827637, -0.04129999876022339, 1.2311999797821045, 4.560200214385986, 0.2328999936580658, 2.4212000370025635, 1.7726999521255493, 1.2626999616622925, 2.1812000274658203, 1.7632999420166016, -1.2584999799728394, 2.1875998973846436, 4.177499771118164, -0.29350000619888306, 0.15970000624656677, -0.4066999852657318, -0.8865000009536743, 0.498199999332428, -0.4088999927043915, 0.8830000162124634, 0.5019000172615051, -0.38690000772476196, 0.0012000000569969416, -1.0264999866485596, 1.898300051689148, -0.8812999725341797, -0.5645999908447266, 1.9000999927520752, 0.8773999810218811, -0.565500020980835, 4.628799915313721, 1.3133000135421753, 2.609999895095825, 4.189899921417236, -0.24449999630451202, 3.33489990234375, 5.585599899291992, -0.1274999976158142, 2.2451999187469482, 2.177500009536743, 1.2647000551223755, 3.1986000537872314, 2.118499994277954, 2.169600009918213, 1.672700047492981, 0.6820999979972839, 1.3428000211715698, 2.2762999534606934, 2.055799961090088, -2.170300006866455, 1.6520999670028687, 2.22189998626709, -1.2913999557495117, 3.1812000274658203, 0.6772000193595886, -1.301200032234192, 2.334399938583374 ]

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

-303.7584

null

NIST

kJ/mol

null

-309.703864

kJ/mol

MOPAC_461/PM7_reference

3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazine

461

0

1

CC1(C)CCC(N=N1)(C)C

3.1.0

CC1(C)CCC(C)(C)N=N1

2024.03.5

CC1(C)CCC(C)(C)N=N1

20240905

[ "PM7" ]

3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazine H=10.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.5440000295639038, 0, 0, 2.089900016784668, 0, 1.429900050163269, 1.5012999773025513, 1.1711000204086304, 2.2453999519348145, 0.052000001072883606, 1.3783999681472778, 1.9731999635696411, -0.5669000148773193, 0.8981000185012817, 1.0436999797821045, -0.5266000032424927, 0.5230000019073486, -1.3450000286102295, -0.5512999892234802, -1.4069000482559204, 0.2773999869823456, 2.210900068283081, 2.4907000064849854, 1.9048999547958374, 1.6155999898910522, 0.878000020980835, 3.7488999366760254, 1.9235999584197998, 0.8830999732017517, -0.5485000014305115, 1.9220000505447388, -0.8772000074386597, -0.5552999973297119, 3.193000078201294, 0.06300000101327896, 1.4191999435424805, 1.8538999557495117, -0.9624000191688538, 1.9230999946594238, -0.19609999656677246, 1.5501999855041504, -1.5369999408721924, -1.6253000497817993, 0.5365999937057495, -1.3557000160217285, -0.1876000016927719, -0.10620000213384628, -2.1733999252319336, -1.6454999446868896, -1.3870999813079834, 0.37689998745918274, -0.1500999927520752, -1.823099970817566, 1.207800030708313, -0.30230000615119934, -2.0952999591827393, -0.5364999771118164, 2.1912999153137207, 2.6956000328063965, 0.8292999863624573, 1.7239999771118164, 3.3387999534606934, 2.4059998989105225, 3.257200002670288, 2.469599962234497, 2.226300001144409, 1.1928000450134277, 1.70169997215271, 4.340700149536133, 1.0631999969482422, -0.026599999517202377, 4.027900218963623, 2.6600000858306885, 0.7473999857902527, 4.047500133514404 ]

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

41.84

null

NIST

kJ/mol

null

-8.690168

kJ/mol

MOPAC_462/PM7_reference

3,4,5,6-Tetramethylphenanthrene

462

0

1

Cc1ccc2c(c1C)c1c(cc2)ccc(c1C)C

3.1.0

Cc1ccc2ccc3ccc(C)c(C)c3c2c1C

2024.03.5

CC1=CC=C2C=CC3=CC=C(C)C(=C3C2=C1C)C

20240905

[ "PM7" ]

3,4,5,6-Tetramethylphenanthrene H=38.3 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 6, 6, 1, 1, 6, 1, 1, 6, 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", "H", "C", "C", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4082000255584717, 0, 0, 2.1133999824523926, 0, 1.222100019454956, 1.402899980545044, -0.3474000096321106, 2.397200107574463, 0.009999999776482582, -0.3440000116825104, 2.386699914932251, -0.6895999908447266, -0.11339999735355377, 1.188599944114685, 2.1324000358581543, -0.10769999772310257, -1.23989999294281, 3.4811999797821045, -0.23260000348091125, -1.2346999645233154, 4.224800109863281, -0.027899999171495438, -0.018699999898672104, 3.5383999347686768, 0.27970001101493835, 1.1749000549316406, 4.265999794006348, 0.9103999733924866, 2.213900089263916, 5.6585001945495605, 0.9018999934196472, 2.1837000846862793, 6.339799880981445, 0.3763999938964844, 1.0709999799728394, 5.632800102233887, -0.030400000512599945, -0.04050000011920929, 7.426799774169922, 0.33730000257492065, 1.0755000114440918, 3.576900005340576, 1.7067999839782715, 3.2720999717712402, 2.1092000007629395, -0.8528000116348267, 3.6115000247955322, -1.7763999700546265, -0.07180000096559525, 1.1995999813079834, -0.5342000126838684, 0.07999999821186066, -0.944100022315979, -0.7685999870300293, -0.6205000281333923, 3.629699945449829, 1.5586999654769897, -0.14350000023841858, -2.1638998985290527, 4.040599822998047, -0.4302000105381012, -2.146899938583374, 6.4552998542785645, 1.4811999797821045, 3.3048999309539795, 6.152599811553955, -0.34540000557899475, -0.9427000284194946, 3.72760009765625, 1.2894999980926514, 4.276500225067139, 2.4932000637054443, 1.7900999784469604, 3.10260009765625, 3.963200092315674, 2.738800048828125, 3.2876999378204346, 1.9736000299453735, -0.19470000267028809, 4.480000019073486, 3.190200090408325, -0.9793999791145325, 3.451900005340576, 1.7242000102996826, -1.8460999727249146, 3.8935000896453857, -0.4269999861717224, 0.003000000026077032, 4.468500137329102, -0.6622999906539917, -1.6714999675750732, 3.938499927520752, -1.8425999879837036, -0.429500013589859, 3.506500005722046, 7.5258002281188965, 1.2517999410629272, 3.2244999408721924, 6.119500160217285, 1.100100040435791, 4.280200004577637, 6.3618998527526855, 2.577500104904175, 3.3320999145507812 ]

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

160.2472

null

NIST

kJ/mol

null

118.570376

kJ/mol

MOPAC_463/PM7_reference

3,4,5-Trimethylbenzoic acid

463

0

1

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

3.1.0

Cc1cc(C(=O)O)cc(C)c1C

2024.03.5

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

20240905

[ "PM7" ]

3,4,5-Trimethylbenzoic acid H=-93.16 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" ]

[ -0.0017000000225380063, 0.0024999999441206455, -0.026599999517202377, 1.3899999856948853, 0.009399999864399433, 0.0333000011742115, 2.0792999267578125, 1.2226999998092651, 0.05000000074505806, 1.371999979019165, 2.434299945831299, 0.008899999782443047, -0.03060000017285347, 2.418100118637085, -0.050700001418590546, -0.7128000259399414, 1.2023999691009521, -0.06769999861717224, -0.7675999999046326, -1.2496999502182007, -0.05400000140070915, 0.04100000113248825, -2.3447000980377197, 0.0026000000070780516, -1.9634000062942505, -1.3914999961853027, -0.11919999867677689, 2.11080002784729, 3.730299949645996, 0.0035000001080334187, -0.8184000253677368, 3.6840999126434326, -0.09989999979734421, 3.5701000690460205, 1.1999000310897827, 0.11209999769926071, 1.940600037574768, -0.933899998664856, 0.06499999761581421, -1.8047000169754028, 1.1792000532150269, -0.11620000004768372, -0.46389999985694885, -3.1947999000549316, -0.017000000923871994, 2.3828001022338867, 4.0152997970581055, -1.024899959564209, 3.0411999225616455, 3.6879000663757324, 0.5864999890327454, 1.5245000123977661, 4.559100151062012, 0.4235999882221222, -0.6699000000953674, 4.28439998626709, 0.8101000189781189, -1.8997000455856323, 3.506500005722046, -0.18780000507831573, -0.5278000235557556, 4.304599761962891, -0.9603000283241272, 4.019000053405762, 1.7992000579833984, -0.6934999823570251, 3.9827001094818115, 0.1858000010251999, 0.018400000408291817, 3.9347000122070312, 1.6033999919891357, 1.0688999891281128 ]

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

-389.78144

null

NIST

kJ/mol

null

-390.84836

kJ/mol

MOPAC_464/PM7_reference

3,4-Dihydro-1H-2-benzopyran

464

0

1

O1CCc2c(C1)cccc2

3.1.0

c1ccc2c(c1)CCOC2

2024.03.5

C1COCC2=CC=CC=C12

20240905

[ "PM7" ]

3,4-Dihydro-1H-2-benzopyran H=-15.1 HR=NIST

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

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

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

[ 0.001500000013038516, -0.007499999832361937, 0.0010999999940395355, 1.3930000066757202, -0.02290000021457672, 0.043699998408555984, 2.103800058364868, 1.1764999628067017, 0.018400000408291817, 1.42330002784729, 2.3889999389648438, -0.04960000142455101, 0.027300000190734863, 2.4098000526428223, -0.0940999984741211, -0.6823999881744385, 1.2065999507904053, -0.06880000233650208, -0.6977999806404114, 3.7132999897003174, -0.193900004029274, -2.155600070953369, 3.547800064086914, 0.24819999933242798, -2.744499921798706, 2.45989990234375, -0.43549999594688416, -2.17930006980896, 1.2069000005722046, -0.10090000182390213, -0.552299976348877, -0.9438999891281128, 0.02019999921321869, 1.9253000020980835, -0.970300018787384, 0.09539999812841415, 3.191200017929077, 1.1648999452590942, 0.05079999938607216, 1.979699969291687, 3.3234000205993652, -0.07069999724626541, -0.6646999716758728, 4.063799858093262, -1.249400019645691, -0.20100000500679016, 4.501500129699707, 0.4043999910354614, -2.7899999618530273, 4.396599769592285, -0.06679999828338623, -2.243000030517578, 3.4042000770568848, 1.3388999700546265, -2.578399896621704, 0.5551999807357788, -0.9061999917030334, -2.5996999740600586, 0.8842999935150146, 0.8730999827384949 ]

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

-63.1784

null

NIST

kJ/mol

null

-96.165056

kJ/mol

MOPAC_465/PM7_reference

3,4-Dihydro-2H-1-benzopyran

465

0

1

C1CCc2c(O1)cccc2

3.1.0

c1ccc2c(c1)CCCO2

2024.03.5

C1CC2=C(C=CC=C2)OC1

20240905

[ "PM7" ]

3,4-Dihydro-2H-1-benzopyran H=-19.7 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, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.013000000268220901, -0.0006000000284984708, -0.010400000028312206, 1.3759000301361084, -0.03150000050663948, 0.015200000256299973, 2.1064000129699707, 1.1526000499725342, 0.13040000200271606, 1.4486000537872314, 2.3777999877929688, 0.21610000729560852, 0.05620000138878822, 2.437700033187866, 0.18950000405311584, -0.6577000021934509, 1.2386000156402588, 0.07989999651908875, -0.6671000123023987, 3.742300033569336, 0.27140000462532043, -2.105299949645996, 3.591900110244751, -0.23960000276565552, -2.725600004196167, 2.3445000648498535, 0.37929999828338623, -2.0144999027252197, 1.1640000343322754, 0.013899999670684338, -0.6021000146865845, -0.9090999960899353, -0.0989999994635582, 1.8975000381469727, -0.9854000210762024, -0.05350000038743019, 3.1926000118255615, 1.1186000108718872, 0.1500999927520752, 2.026400089263916, 3.2964000701904297, 0.3012000024318695, -0.1379999965429306, 4.520699977874756, -0.3156000077724457, -0.6654000282287598, 4.10699987411499, 1.3202999830245972, -2.104300022125244, 3.504699945449829, -1.3446999788284302, -2.7063000202178955, 4.486800193786621, -0.00009999999747378752, -3.736799955368042, 2.126300096511841, -0.01269999984651804, -2.752000093460083, 2.3903000354766846, 1.4824999570846558 ]

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

-82.4248

null

NIST

kJ/mol

null

-104.708784

kJ/mol

MOPAC_466/PM7_reference

3,4-Dihydro-2H-pyran

466

0

1

C1COC=CC1

3.1.0

C1=COCCC1

2024.03.5

C1CC=COC1

20240905

[ "PM7" ]

3,4-Dihydro-2H-pyran H=-27.0 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, 1.3561999797821045, 0, 0, 2.130000114440918, 0, 1.0920000076293945, 1.5353000164031982, -0.016300000250339508, 2.460400104522705, 0.07639999687671661, -0.4941999912261963, 2.401400089263916, -0.6352999806404114, 0.22300000488758087, 1.2582000494003296, 1.670300006866455, -0.02319999970495701, -1.0384999513626099, 3.210200071334839, 0.0034000000450760126, 1.0342999696731567, 1.5917999744415283, 0.9965000152587891, 2.910799980163574, 2.121999979019165, -0.6743999719619751, 3.1321001052856445, -0.4399000108242035, -0.3075999915599823, 3.358799934387207, 0.04690000042319298, -1.5888999700546265, 2.2372000217437744, -0.6751999855041504, 1.3162000179290771, 1.412500023841858, -1.6535999774932861, -0.16590000689029694, 1.0750999450683594 ]

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

-112.968

null

NIST

kJ/mol

null

-144.51536

kJ/mol

MOPAC_467/PM7_reference

3,4-Dimethyl hexane

467

0

1

CCC(C(CC)C)C

3.1.0

CCC(C)C(C)CC

2024.03.5

CCC(C)C(C)CC

20240905

[ "PM7" ]

3,4-Dimethyl hexane HR=NIST H=-50.91

[ 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, 1.5297000408172607, 0, 0, 2.108099937438965, 0, 1.431399941444397, 3.6182000637054443, -0.35989999771118164, 1.4112000465393066, 4.209099769592285, -0.34610000252723694, 2.8373000621795654, 5.738699913024902, -0.3314000070095062, 2.8229000568389893, 3.8376998901367188, -1.7506999969482422, 0.795799970626831, 1.8847999572753906, 1.3824000358581543, 2.0618999004364014, -0.39980000257492065, -0.8593999743461609, 0.5497000217437744, -0.4074999988079071, 0.9047999978065491, 0.46369999647140503, -0.39329999685287476, -0.04969999939203262, -1.021399974822998, 1.884600043296814, -0.8876000046730042, -0.5569999814033508, 1.9107999801635742, 0.8759999871253967, -0.5565000176429749, 1.5714999437332153, -0.7667999863624573, 2.036600112915039, 4.151199817657471, 0.3995000123977661, 0.7943000197410583, 3.8503000736236572, 0.5422999858856201, 3.3910999298095703, 3.8408000469207764, -1.220900058746338, 3.403599977493286, 6.149799823760986, -1.2338999509811401, 2.358099937438965, 6.124199867248535, 0.5309000015258789, 2.267699956893921, 6.1407999992370605, -0.2750999927520752, 3.8405001163482666, 3.2119998931884766, -2.506999969482422, 1.280500054359436, 3.6066999435424805, -1.7625999450683594, -0.2741999924182892, 4.880799770355225, -2.0685999393463135, 0.9009000062942505, 2.1070001125335693, 1.3813999891281128, 3.133699893951416, 2.5127999782562256, 2.143699884414673, 1.5875999927520752, 0.8424000144004822, 1.7029000520706177, 1.9541000127792358 ]

[ 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, 14, 1, 3, 8, 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, 22, 1, 7, 23, 1, 7, 21, 1, 8, 25, 1, 8, 26, 1, 8, 24, 1 ]

-213.00744

null

NIST

kJ/mol

null

-194.371904

kJ/mol

MOPAC_468/PM7_reference

3,4-Dimethyl phenol

468

0

1

Oc1ccc(c(c1)C)C

3.1.0

Cc1ccc(O)cc1C

2024.03.5

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

20240905

[ "PM7" ]

3,4-Dimethyl phenol H=-37.44 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, 1.4926999807357788, 0, 0, 2.130000114440918, 0, 1.2474000453948975, 3.52020001411438, 0.00019999999494757503, 1.2955000400543213, 4.307499885559082, 0.00039999998989515007, 0.1388999968767166, 3.6577999591827393, 0.000699999975040555, -1.085800051689148, 2.257200002670288, 0.0006000000284984708, -1.1713999509811401, 1.659500002861023, 0.0013000000035390258, -2.539299964904785, 4.2104997634887695, 0.00019999999494757503, 2.4677000045776367, -0.3962000012397766, -0.8830000162124634, 0.5234000086784363, -0.39559999108314514, 0.8906000256538391, 0.5109999775886536, -0.43700000643730164, -0.006500000134110451, -1.0074000358581543, 1.542799949645996, -0.00019999999494757503, 2.1584999561309814, 5.390600204467773, 0.00009999999747378752, 0.21619999408721924, 4.247300148010254, 0.0007999999797903001, -2.0032999515533447, 1.966599941253662, 0.8927000164985657, -3.1059000492095947, 1.979200005531311, -0.8813999891281128, -3.112600088119507, 0.5619000196456909, -0.007499999832361937, -2.535599946975708, 3.6112000942230225, 0.00019999999494757503, 3.251199960708618 ]

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

-156.64896

null

NIST

kJ/mol

null

-164.987672

kJ/mol

MOPAC_469/PM7_reference

3,4-Dimethyl-(E,E)-2,4-hexadiene

469

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,4-Dimethyl-(E,E)-2,4-hexadiene H=-0.54 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, 1.4901000261306763, 0, 0, 2.257999897003174, 0, 1.103700041770935, 1.6567000150680542, -0.00009999999747378752, 2.475100040435791, 3.730799913406372, 0.0010000000474974513, 1.029099941253662, 4.500899791717529, -0.005499999970197678, 2.131500005722046, 5.990699768066406, -0.003700000001117587, 2.1282999515533447, 4.331699848175049, 0.011099999770522118, -0.3425999879837036, -0.4041000008583069, -0.887499988079071, 0.508400022983551, -0.40389999747276306, 0.8859999775886536, 0.5113000273704529, -0.40959998965263367, 0.0017999999690800905, -1.0184999704360962, 1.9249999523162842, 0, -0.9983999729156494, 1.9672000408172607, 0.8889999985694885, 3.0425000190734863, 1.9652999639511108, -0.8902999758720398, 3.0418999195098877, 0.5598000288009644, 0.0013000000035390258, 2.461699962615967, 4.064599990844727, -0.01269999984651804, 3.129199981689453, 6.392099857330322, 0.8898000121116638, 1.6282000541687012, 6.394700050354004, -0.8835999965667725, 1.6067999601364136, 6.402500152587891, -0.015599999576807022, 3.145900011062622, 4.019999980926514, -0.8727999925613403, -0.9174000024795532, 4.023900032043457, 0.9061999917030334, -0.9018999934196472, 5.428599834442139, 0.00839999970048666, -0.3296999931335449 ]

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

-2.25936

null

NIST

kJ/mol

null

-24.380168

kJ/mol

MOPAC_470/PM7_reference

3,4-Dimethyl-(E,Z)-2,4-hexadiene

470

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,4-Dimethyl-(E,Z)-2,4-hexadiene H=0.74 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, 1.4889999628067017, 0, 0, 2.2404000759124756, 0, 1.107699990272522, 3.7339000701904297, -0.003000000026077032, 1.0595999956130981, 1.6730999946594238, -0.00139999995008111, 2.470900058746338, 1.4564000368118286, 1.1543999910354614, 3.111299991607666, 0.9036999940872192, 1.2991000413894653, 4.484799861907959, 1.4018000364303589, -1.3641999959945679, 3.0136001110076904, -0.3919000029563904, -0.9812999963760376, -0.30489999055862427, -0.4237000048160553, 0.22460000216960907, 0.9896000027656555, -0.40059998631477356, 0.7470999956130981, -0.6991000175476074, 1.9402999877929688, -0.0066999997943639755, -0.9908000230789185, 4.143199920654297, -0.8855000138282776, 1.5723999738693237, 4.143899917602539, 0.8838000297546387, 1.565600037574768, 4.126299858093262, -0.007400000002235174, 0.035100001841783524, 1.6885000467300415, 2.1034998893737793, 2.6247000694274902, 0.6276999711990356, 0.34130001068115234, 4.944499969482422, 0.0006000000284984708, 1.9270000457763672, 4.481900215148926, 1.6345000267028809, 1.7786999940872192, 5.152900218963623, 0.7559999823570251, -1.9371000528335571, 2.331199884414673, 2.335599899291992, -1.9326000213623047, 3.132999897003174, 0.9050999879837036, -1.3438999652862549, 3.9918999671936035 ]

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

3.09616

null

NIST

kJ/mol

null

-36.517952

kJ/mol

MOPAC_471/PM7_reference

3,4-Dimethyl-(Z,Z)-2,4-hexadiene

471

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,4-Dimethyl-(Z,Z)-2,4-hexadiene H=-0.92 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, 1.4889999628067017, 0, 0, 2.240600109100342, 0, 1.1081000566482544, 3.7346999645233154, -0.002199999988079071, 1.0579999685287476, 1.6776000261306763, -0.010900000110268593, 2.4690001010894775, 1.4335999488830566, 1.1004999876022339, 3.175100088119507, 1.683899998664856, 2.480299949645996, 2.6761999130249023, 1.4088000059127808, -1.3762999773025513, 3.015199899673462, -0.3921999931335449, -0.98580002784729, -0.2892000079154968, -0.42250001430511475, 0.24079999327659607, 0.9864000082015991, -0.4009000062942505, 0.7361000180244446, -0.7103999853134155, 1.940600037574768, -0.005900000222027302, -0.9904999732971191, 4.142199993133545, -0.9160000085830688, 1.51419997215271, 4.146200180053711, 0.8507999777793884, 1.618399977684021, 4.125899791717529, 0.05660000070929527, 0.03500000014901161, 1.0299999713897705, 1.04830002784729, 4.184999942779541, 1.863700032234192, 2.5113000869750977, 1.5916999578475952, 2.5643999576568604, 2.921099901199341, 3.1658999919891357, 0.8295999765396118, 3.1407999992370605, 2.8794000148773193, 0.7386999726295471, -1.9393999576568604, 2.348299980163574, 2.339600086212158, -1.955399990081787, 3.1022000312805176, 0.9422000050544739, -1.3531999588012695, 4.007599830627441 ]

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

-3.84928

null

NIST

kJ/mol

null

-39.781472

kJ/mol

MOPAC_472/PM7_reference

3,4-Dimethylbenzoic acid

472

0

1

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

3.1.0

Cc1ccc(C(=O)O)cc1C

2024.03.5

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

20240905

[ "PM7" ]

3,4-Dimethylbenzoic acid H=-86.62 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, 1.394700050354004, 0, 0, 2.0785999298095703, 0, 1.211899995803833, 1.3806999921798706, 0.0020000000949949026, 2.4223999977111816, -0.02410000003874302, 0.005900000222027302, 2.4191999435424805, -0.7074999809265137, 0.003599999938160181, 1.2049000263214111, -0.7702000141143799, -0.003000000026077032, -1.2487000226974487, 0.038100000470876694, -0.00860000029206276, -2.345400094985962, -1.9680999517440796, -0.0012000000569969416, -1.386199951171875, -0.7930999994277954, 0.016100000590085983, 3.696000099182129, 2.136199951171875, 0.007000000216066837, 3.7067999839782715, 1.9448000192642212, -0.0007999999797903001, -0.9438999891281128, 3.1670000553131104, -0.0007999999797903001, 1.2135000228881836, -1.8011000156402588, 0.004999999888241291, 1.1854000091552734, -0.4659000039100647, -0.010999999940395355, -3.196000099182129, -0.5626000165939331, 0.9107000231742859, 4.2941999435424805, -0.5579000115394592, -0.8610000014305115, 4.31689977645874, -1.8806999921798706, 0.010900000110268593, 3.5374999046325684, 1.9365999698638916, 0.9251999855041504, 4.281099796295166, 3.2237000465393066, -0.05119999870657921, 3.56469988822937, 1.851699948310852, -0.8420000076293945, 4.346799850463867 ]

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

-362.41808

null

NIST

kJ/mol

null

-356.66508

kJ/mol

MOPAC_473/PM7_reference

3,5,7,9,11-Pentaoxa-tridecane

473

0

1

CCOCOCOCOCOCC

3.1.0

CCOCOCOCOCOCC

2024.03.5

CCOCOCOCOCOCC

20240905

[ "PM7" ]

3,5,7,9,11-Pentaoxa-tridecane H=-216.52 HR=NIST

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

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

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

[ 0.2587999999523163, -1.402999997138977, -0.48820000886917114, 1.7800999879837036, -1.287500023841858, -0.49639999866485596, 2.0952000617980957, 0.09989999979734421, -0.507099986076355, 2.9453001022338867, 0.5600000023841858, -1.5146000385284424, 2.2186999320983887, 1.0978000164031982, -2.5947000980377197, 1.5894999504089355, 0.19550000131130219, -3.4558000564575195, 2.54259991645813, -0.6226999759674072, -4.094299793243408, 3.324899911880493, 0.013899999670684338, -5.076200008392334, 2.5487000942230225, 0.3301999866962433, -6.195300102233887, 1.8845000267028809, -0.7240999937057495, -6.852399826049805, 2.714200019836426, -1.3183000087738037, -7.808000087738037, 3.478600025177002, -2.439199924468994, -7.406300067901611, 2.5969998836517334, -3.654400110244751, -7.143799781799316, -0.07959999889135361, -2.20989990234375, 0.1695999950170517, -0.15459999442100525, -1.5878000259399414, -1.4840999841690063, -0.18870000541210175, -0.46650001406669617, -0.11829999834299088, 2.241300106048584, -1.8276000022888184, -1.3387000560760498, 2.222100019454956, -1.652400016784668, 0.45089998841285706, 3.6617000102996826, -0.20010000467300415, -1.8605999946594238, 3.405900001525879, 1.4667999744415283, -1.0709999799728394, 1.054900050163269, 0.8500000238418579, -4.168000221252441, 0.9491999745368958, -0.5252000093460083, -2.9214999675750732, 4.110899925231934, -0.7261000275611877, -5.299600124359131, 3.6998000144958496, 0.998199999332428, -4.73960018157959, 1.1378999948501587, -0.1835000067949295, -7.469900131225586, 1.4580999612808228, -1.443600058555603, -6.138800144195557, 4.110099792480469, -2.184999942779541, -6.539400100708008, 4.1269001960754395, -2.5848000049591064, -8.29419994354248, 3.1840999126434326, -4.579500198364258, -7.1493000984191895, 1.8244999647140503, -3.749000072479248, -7.918000221252441, 2.0896999835968018, -3.5959999561309814, -6.175099849700928 ]

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

-905.91968

null

NIST

kJ/mol

null

-940.383288

kJ/mol

MOPAC_474/PM7_reference

3,5,7,9-Tetraoxyundecane

474

0

1

CCOCOCOCOCC

3.1.0

CCOCOCOCOCC

2024.03.5

CCOCOCOCOCC

20240905

[ "PM7" ]

3,5,7,9-Tetraoxyundecane H=-177.1 HR=NIST

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

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

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

[ 0.2840000092983246, -0.1818999946117401, -0.1889999955892563, 1.7613999843597412, 0.18060000240802765, -0.09759999811649323, 1.8964999914169312, 1.5867999792099, -0.005900000222027302, 2.2188000679016113, 2.289099931716919, -1.1714999675750732, 1.106600046157837, 2.46589994430542, -2.0058999061584473, 0.8949999809265137, 1.5784000158309937, -3.0703001022338867, 1.562999963760376, 2.0109000205993652, -4.221199989318848, 2.8942999839782715, 1.62909996509552, -4.438600063323975, 2.9756999015808105, 0.2793999910354614, -4.805300235748291, 3.3376998901367188, -0.6552000045776367, -3.808300018310547, 4.792799949645996, -0.4918000102043152, -3.3868000507354736, 0.13680000603199005, -1.2455999851226807, -0.39399999380111694, -0.22390000522136688, 0.39969998598098755, -0.9682999849319458, -0.2354000061750412, 0.05889999866485596, 0.7483000159263611, 2.3529999256134033, -0.23270000517368317, -0.9294999837875366, 2.2053000926971436, -0.16329999268054962, 0.8586999773979187, 3.0754001140594482, 1.8393000364303589, -1.6934000253677368, 2.404599905014038, 3.313199996948242, -0.7811999917030334, -0.17110000550746918, 1.7590999603271484, -3.328399896621704, 1.1289000511169434, 0.5374000072479248, -2.8138999938964844, 3.5397000312805176, 1.8949999809265137, -3.591599941253662, 3.1359000205993652, 2.16759991645813, -5.379799842834473, 3.1717000007629395, -1.6132999658584595, -4.343699932098389, 2.643399953842163, -0.6011000275611877, -2.9535999298095703, 5.1479997634887695, -1.3676999807357788, -2.8322999477386475, 4.949900150299072, 0.38690000772476196, -2.753700017929077, 5.439899921417236, -0.3799999952316284, -4.268199920654297 ]

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

-740.9864

null

NIST

kJ/mol

null

-747.894184

kJ/mol

MOPAC_475/PM7_reference

3,5-Dimethyl isoxazole

475

0

1

Cc1onc(c1)C

3.1.0

Cc1cc(C)on1

2024.03.5

CC1=CC(=NO1)C

20240905

[ "PM7" ]

3,5-Dimethyl isoxazole H=-4.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.3774000406265259, 0, 0, 1.8013999462127686, 0, 1.2615000009536743, 0.65420001745224, 0.00009999999747378752, 2.1503000259399414, -0.4318999946117401, 0.0006000000284984708, 1.315600037574768, 3.2221999168395996, 0, 1.6574000120162964, -1.88510000705719, 0.0010000000474974513, 1.4917000532150269, 0.6948999762535095, 0, 3.214600086212158, 3.469399929046631, 0.8899000287055969, 2.2585999965667725, 3.468400001525879, -0.8870000243186951, 2.2630999088287354, 3.897200107574463, -0.002400000113993883, 0.7843999862670898, -2.3543999195098877, -0.883400022983551, 1.0247999429702759, -2.353100061416626, 0.888700008392334, 1.0298999547958374, -2.1712000370025635, -0.00279999990016222, 2.5560998916625977 ]

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

-17.9912

null

NIST

kJ/mol

null

8.037464

kJ/mol

MOPAC_476/PM7_reference

3,5-Dimethyl phenol

476

0

1

Cc1cc(C)cc(c1)O

3.1.0

Cc1cc(C)cc(O)c1

2024.03.5

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

20240905

[ "PM7" ]

3,5-Dimethyl phenol H=-38.63 HR=NIST

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

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

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

[ 0, 0, 0, 1.3590999841690063, 0, 0, 1.9523999691009521, 0, 1.2661999464035034, 3.3422999382019043, 0, 1.3381999731063843, 4.110099792480469, -0.0003000000142492354, 0.1665000021457672, 3.4939000606536865, -0.00019999999494757503, -1.0841000080108643, 2.098900079727173, 0, -1.1813000440597534, 4.027599811553955, 0.0008999999845400453, 2.6628000736236572, 4.311399936676025, -0.00039999998989515007, -2.3317999839782715, -0.37279999256134033, 0, -0.9136999845504761, 1.3295999765396118, 0.00009999999747378752, 2.1547000408172607, 5.1930999755859375, -0.0005000000237487257, 0.2378000020980835, 1.6131000518798828, 0, -2.1480000019073486, 4.662399768829346, 0.8920000195503235, 2.780400037765503, 4.678299903869629, -0.8792999982833862, 2.7744998931884766, 3.323899984359741, -0.008200000040233135, 3.5060999393463135, 4.093500137329102, -0.8842999935150146, -2.9498000144958496, 4.098800182342529, 0.8870999813079834, -2.9463999271392822, 5.39139986038208, -0.00430000014603138, -2.1335999965667725 ]

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

-161.62792

null

NIST

kJ/mol

null

-177.514568

kJ/mol

MOPAC_477/PM7_reference

3,5-Dimethylbenzoic acid

477

0

1

OC(=O)c1cc(C)cc(c1)C

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3,5-Dimethylbenzoic acid H=-87.12 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, 1.3947999477386475, 0, 0, 2.0804998874664307, 0, 1.2151999473571777, 1.3658000230789185, -0.00019999999494757503, 2.416599988937378, -0.029400000348687172, -0.00009999999747378752, 2.412400007247925, -0.7168999910354614, 0, 1.1964000463485718, -0.7660999894142151, 0.0003000000142492354, -1.2558000087738037, 0.04690000042319298, -0.004900000058114529, -2.348099946975708, -1.9630999565124512, 0.00430000014603138, -1.3969000577926636, -0.796500027179718, -0.0010999999940395355, 3.6900999546051025, 3.57069993019104, 0, 1.2426999807357788, 1.9427000284194946, 0, -0.9438999891281128, 1.905500054359436, -0.00039999998989515007, 3.3619000911712646, -1.809000015258789, 0.00009999999747378752, 1.177899956703186, -0.45399999618530273, -0.004800000227987766, -3.2014000415802, -1.4585000276565552, 0.8756999969482422, 3.760699987411499, -0.1500999927520752, 0.014100000262260437, 4.577300071716309, -1.4341000318527222, -0.8948000073432922, 3.772900104522705, 3.962100028991699, 0.8823000192642212, 1.7710000276565552, 4.015100002288818, 0.006500000134110451, 0.23770000040531158, 3.9619998931884766, -0.8888999819755554, 1.7596999406814575 ]

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

-364.51008

null

NIST

kJ/mol

null

-357.957936

kJ/mol

MOPAC_478/PM7_reference

3,5-Heptanedione

478

0

1

CCC(=O)CC(=O)CC

3.1.0

CCC(=O)CC(=O)CC

2024.03.5

CCC(=O)CC(=O)CC

20240905

[ "PM7" ]

3,5-Heptanedione H=-104.9 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, 1, 1, 1, 1, 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", "H", "H", "H", "H" ]

[ 0.07530000060796738, 0.42260000109672546, 0.2184000015258789, 1.5520000457763672, 0.5514000058174133, 0.5745000243186951, 2.389400005340576, 0.7627999782562256, -0.6523000001907349, 3.89490008354187, 0.8611999750137329, -0.4564000070095062, 4.2683000564575195, 2.155400037765503, 0.22939999401569366, 5.438000202178955, 2.902100086212158, -0.35420000553131104, 5.827899932861328, 4.083199977874756, 0.527400016784668, 1.9335999488830566, 0.8475000262260437, -1.7630000114440918, 3.660900115966797, 2.544800043106079, 1.1934000253677368, -0.09830000251531601, -0.4075999855995178, -0.4781000018119812, -0.29179999232292175, 1.3309999704360962, -0.2791999876499176, -0.5422000288963318, 0.25360000133514404, 1.1065000295639038, 1.7063000202178955, 1.4067000150680542, 1.2764999866485596, 1.8992999792099, -0.34049999713897705, 1.131600022315979, 4.259699821472168, 0.009499999694526196, 0.1526000052690506, 4.395100116729736, 0.7617999911308289, -1.4422999620437622, 6.30210018157959, 2.220400094985962, -0.4893999993801117, 5.174099922180176, 3.25570011138916, -1.374899983406067, 4.985799789428711, 4.777599811553955, 0.659600019454956, 6.118599891662598, 3.7548000812530518, 1.5338000059127808, 6.66510009765625, 4.646399974822998, 0.10260000079870224 ]

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

-438.9016

null

NIST

kJ/mol

null

-435.579504

kJ/mol

MOPAC_479/PM7_reference

3,6-Dithiaoctane

479

0

1

CCSCCSCC

3.1.0

CCSCCSCC

2024.03.5

CCSCCSCC

20240905

[ "PM7" ]

3,6-Dithiaoctane H=-19.83 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, 16, 6, 6, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5190999507904053, 0, 0, 2.1096999645233154, 0, 1.7453999519348145, 3.9398999214172363, -0.05790000036358833, 1.5027999877929688, 4.596700191497803, 0.10369999706745148, 2.8589999675750732, 6.427199840545654, 0.025699999183416367, 2.623199939727783, 7.01669979095459, 0.44040000438690186, 4.318999767303467, 8.535200119018555, 0.4018999934196472, 4.331900119781494, -0.4207000136375427, 0.8852999806404114, 0.4970000088214874, -0.42080000042915344, -0.8852999806404114, 0.49709999561309814, -0.3882000148296356, 0, -1.02839994430542, 1.9129999876022339, 0.8898000121116638, -0.5234000086784363, 1.9134999513626099, -0.8880000114440918, -0.5259000062942505, 4.238999843597412, 0.7452999949455261, 0.801800012588501, 4.207900047302246, -1.020400047302246, 1.0254000425338745, 4.333000183105469, 1.070199966430664, 3.3308000564575195, 4.292099952697754, -0.694599986076355, 3.5636000633239746, 6.646100044250488, 1.4413000345230103, 4.605000019073486, 6.597599983215332, -0.28049999475479126, 5.043900012969971, 8.932900428771973, -0.5885999798774719, 4.070000171661377, 8.979999542236328, 1.127500057220459, 3.6366000175476074, 8.921099662780762, 0.6439999938011169, 5.332300186157227 ]

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

-82.96872

null

NIST

kJ/mol

null

-75.64672

kJ/mol

MOPAC_480/PM7_reference

3,9-Dimethylbenz[a]anthracene

480

0

1

Cc1ccc2c(c1)cc1c(c2)c2ccc(cc2cc1)C

3.1.0

Cc1ccc2cc3c(ccc4cc(C)ccc43)cc2c1

2024.03.5

CC1=CC2=C(C=C1)C=C3C(=C2)C=CC4=CC(=CC=C43)C

20240905

[ "PM7" ]

3,9-Dimethylbenz[a]anthracene H=45.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 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, 1.364400029182434, 0, 0, 2.0892999172210693, 0, 1.2312999963760376, 1.416700005531311, -0.0006000000284984708, 2.422800064086914, -0.010999999940395355, -0.0010999999940395355, 2.4511001110076904, -0.7285000085830688, -0.00039999998989515007, 1.230299949645996, -2.1352999210357666, -0.00039999998989515007, 1.2493000030517578, -2.840399980545044, -0.0010999999940395355, 2.4446001052856445, -2.1122000217437744, -0.002099999925121665, 3.672100067138672, -0.7250000238418579, -0.002099999925121665, 3.663100004196167, -4.294000148773193, -0.0007999999797903001, 2.4890999794006348, -4.951399803161621, -0.0017999999690800905, 3.733099937438965, -4.181600093841553, -0.002899999963119626, 4.955399990081787, -2.831199884414673, -0.0035000001080334187, 4.92609977722168, -6.3572998046875, -0.001500000013038516, 3.7911999225616455, -7.108699798583984, 0.00009999999747378752, 2.628200054168701, -6.4558000564575195, 0.0013000000035390258, 1.382200002670288, -5.075900077819824, 0.0010999999940395355, 1.317199945449829, 3.578900098800659, 0.0008999999845400453, 1.174399971961975, -8.598699569702148, 0.000699999975040555, 2.674099922180176, -0.5611000061035156, 0.00019999999494757503, -0.9332000017166138, 1.9256999492645264, 0.00019999999494757503, -0.9318000078201294, 1.950600028038025, -0.0007999999797903001, 3.3701999187469482, -2.6640000343322754, 0.00019999999494757503, 0.2962000072002411, -0.17299999296665192, -0.00279999990016222, 4.601900100708008, -4.730100154876709, -0.003800000064074993, 5.896200180053711, -2.2423999309539795, -0.0044999998062849045, 5.842800140380859, -6.848299980163574, -0.002400000113993883, 4.761899948120117, -7.0472002029418945, 0.002400000113993883, 0.4693000018596649, -4.588099956512451, 0.0020000000949949026, 0.3424000144004822, 3.956899881362915, 0.8863000273704529, 0.6417999863624573, 3.958199977874756, -0.8851000070571899, 0.6437000036239624, 4.043099880218506, 0.002300000051036477, 2.1696999073028564, -9.01259994506836, 0.888700008392334, 2.1735999584198, -9.013999938964844, -0.8822000026702881, 2.1658999919891357, -8.993599891662598, -0.0034000000450760126, 3.6986000537872314 ]

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

188.6984

null

NIST

kJ/mol

null

224.689168

kJ/mol

MOPAC_481/PM7_reference

3-(2-Furanyl)-2-propenal

481

0

1

O=CC=Cc1ccco1

3.1.0

O=CC=Cc1ccco1

2024.03.5

C(=CC1=CC=CO1)C=O

20240905

[ "PM7" ]

3-(2-Furanyl)-2-propenal H=-25.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.208299994468689, 0, 0, 1.9740999937057495, 0, 1.2627999782562256, 3.3150999546051025, -0.002099999925121665, 1.2770999670028687, 4.077700138092041, -0.0020000000949949026, 2.492500066757202, 3.7976999282836914, 0.000699999975040555, 3.838399887084961, 5.06220006942749, -0.0008999999845400453, 4.52209997177124, 6.026700019836426, -0.00430000014603138, 3.5492000579833984, 5.458600044250488, -0.00559999980032444, 2.2980000972747803, 1.7661000490188599, 0, -0.9456999897956848, 1.3704999685287476, 0.0017000000225380063, 2.1714999675750732, 3.9059998989105225, -0.00419999985024333, 0.3517000079154968, 2.8371999263763428, 0.0035000001080334187, 4.311999797821045, 5.190499782562256, 0.0005000000237487257, 5.5843000411987305, 7.092700004577637, -0.006599999964237213, 3.5308001041412354 ]

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

-105.8552

null

NIST

kJ/mol

null

-91.257224

kJ/mol

MOPAC_482/PM7_reference

3-Aminopyridine

482

0

1

Nc1cccnc1

3.1.0

Nc1cccnc1

2024.03.5

C1=CN=CC(=C1)N

20240905

[ "PM7" ]

3-Aminopyridine H=34.46 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" ]

[ 0.010200000368058681, 0.004600000102072954, -0.050200000405311584, 2.448199987411499, -0.03629999980330467, -0.12359999865293503, 1.2230000495910645, 0.680899977684021, -0.121799997985363, 1.273800015449524, 2.0857999324798584, -0.11559999734163284, 2.5146000385284424, 2.7109999656677246, -0.11789999902248383, 3.674499988555908, 1.9249000549316406, -0.12729999423027039, 3.635200023651123, 0.579200029373169, -0.1264999955892563, -0.8260999917984009, 0.507099986076355, -0.26570001244544983, -0.008799999952316284, -0.9660999774932861, -0.2874999940395355, 0.35929998755455017, 2.6709001064300537, -0.10130000114440918, 2.5868000984191895, 3.7959001064300537, -0.11320000141859055, 4.672900199890137, 2.3703999519348145, -0.13580000400543213, 2.468400001525879, -1.12909996509552, -0.1152999997138977 ]

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

144.18064

null

NIST

kJ/mol

null

131.46128

kJ/mol

MOPAC_483/PM7_reference

3-Azabicyclo[3.2.2]nonane

483

0

1

N1CC2CCC(C1)CC2

3.1.0

C1CC2CCC1CNC2

2024.03.5

C1CC2CCC1CNC2

20240905

[ "PM7" ]

3-Azabicyclo[3.2.2]nonane H=-10.44 HR=NIST

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

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

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

[ 0, 0, 0, 1.5358999967575073, 0, 0, 2.141700029373169, 0, 1.4121999740600586, 1.089900016784668, 0.09700000286102295, 2.5288000106811523, 0.10970000177621841, 1.2446999549865723, 2.2437000274658203, -0.5236999988555908, 1.1734999418258667, 0.8411999940872192, -0.5687000155448914, -1.3638999462127686, 0.4747999906539917, -0.8378000259399414, -1.4850000143051147, 1.9178999662399292, 0.36230000853538513, -1.257200002670288, 2.741300106048584, -0.34119999408721924, 0.14880000054836273, -1.0547000169754028, 1.8926000595092773, 0.8906999826431274, -0.5525000095367432, 1.908400058746338, -0.8712000250816345, -0.5698000192642212, 2.8450000286102295, 0.8496000170707703, 1.5077999830245972, 2.7541000843048096, -0.9092000126838684, 1.55840003490448, 1.6279000043869019, 0.33090001344680786, 3.4814999103546143, -0.6802999973297119, 1.2585999965667725, 3.016700029373169, 0.6478999853134155, 2.206199884414673, 2.351599931716919, -1.6241999864578247, 1.111799955368042, 0.9228000044822693, -0.32100000977516174, 2.1187000274658203, 0.30160000920295715, -1.5256999731063843, -1.5719000101089478, -0.05299999937415123, 0.1289999932050705, -2.1807000637054443, 0.18719999492168427, -1.5780999660491943, -0.8379999995231628, 2.1923999786376953, 0.051600001752376556, -1.3487000465393066, 3.805500030517578, 1.069100022315979, -2.0947000980377197, 2.5508999824523926 ]

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

-43.68096

null

NIST

kJ/mol

null

-52.417152

kJ/mol

MOPAC_484/PM7_reference

3-Bromo-3-methyldiazirine

484

0

1

CC1(Br)[N][N]1

3.1.0

CC1(Br)[N-][N-]1

2024.03.5

CC1([N][N]1)Br

20240905

[ "PM7" ]

3-Bromo-3-methyldiazirine H=69.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.24399995803833, 0, 0, 0.6226000189781189, 0, -1.3564000129699707, 0.6220999956130981, 1.194000005722046, -2.2397000789642334, 0.6190999746322632, -1.6978000402450562, -2.2309999465942383, 1.4875999689102173, 1.2003999948501587, -2.925299882888794, 0.6678000092506409, 2.1380999088287354, -1.6704000234603882, -0.2890999913215637, 1.2447999715805054, -2.8610999584198 ]

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

291.2064

null

NIST

kJ/mol

null

377.04116

kJ/mol

MOPAC_485/PM7_reference

3-Bromopropene

485

0

1

BrCC=C

3.1.0

C=CCBr

2024.03.5

C=CCBr

20240905

[ "SYMMETRY", "PM7" ]

3-Bromopropene H=10.9 HR=FMV1967

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

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

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

[ 0, 0, 0, 1.3312000036239624, 0, 0, 2.235599994659424, 1.1778000593185425, 0, 1.337499976158142, 2.918299913406372, 0, 2.8838999271392822, 1.179800033569336, -0.8970000147819519, 2.8838999271392822, 1.179800033569336, 0.8970000147819519, 1.8878999948501587, -0.9448999762535095, 0, -0.5871999859809875, -0.9072999954223633, 0, -0.623199999332428, 0.8810999989509583, 0 ]

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

45.6056

null

FMV1967

kJ/mol

null

46.367088

kJ/mol

MOPAC_486/PM7_reference

3-Butenenitrile

486

0

1

C=CCC#N

3.1.0

C=CCC#N

2024.03.5

C=CCC#N

20240905

[ "PM7" ]

3-Butenenitrile H=37.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.3317999839782715, 0, 0, 3.5508999824523926, 0, 1.0234999656677246, 4.690999984741211, 0.003700000001117587, 0.8309999704360962, 2.1277999877929688, -0.00419999985024333, 1.2726000547409058, -0.6096000075340271, -0.0031999999191612005, 0.8902000188827515, -0.5913000106811523, 0.003100000089034438, -0.9045000076293945, 1.9134999513626099, 0.0032999999821186066, -0.9218999743461609, 1.8460999727249146, 0.8795999884605408, 1.9027999639511108, 1.8492000102996826, -0.8952999711036682, 1.8939000368118286 ]

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

157.7368

null

NIST

kJ/mol

null

157.598728

kJ/mol

MOPAC_487/PM7_reference

3-Butenyl p-tolyl sulfone

487

0

1

C=CCCS(=O)(=O)c1ccc(cc1)C

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3-Butenyl p-tolyl sulfone H=-54 HR=NIST

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

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

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

[ -0.0828000009059906, -0.01730000041425228, 0.024399999529123306, 0.7422000169754028, 0.11289999634027481, -1.0978000164031982, 1.4213999509811401, 1.304800033569336, -1.3309999704360962, 1.291599988937378, 2.367500066757202, -0.43849998712539673, 0.453000009059906, 2.2507998943328857, 0.6672000288963318, -0.2290000021457672, 1.0592000484466553, 0.902899980545044, -0.8066999912261963, -1.2963000535964966, 0.26409998536109924, 2.163800001144409, 3.871999979019165, -0.7283999919891357, 2.422800064086914, 3.9727001190185547, -2.149600028991699, 1.4763000011444092, 4.9309000968933105, -0.01759999990463257, 3.745300054550171, 3.6026999950408936, 0.09359999746084213, 4.603899955749512, 4.868800163269043, 0.0778999999165535, 5.914999961853027, 4.642499923706055, 0.765500009059906, 7.04010009765625, 5.251800060272217, 0.3921999931335449, 0.8461999893188477, -0.71670001745224, -1.7929999828338623, 2.0416998863220215, 1.3982000350952148, -2.23009991645813, 0.3059000074863434, 3.0931999683380127, 1.353700041770935, -0.881600022315979, 0.9722999930381775, 1.7682000398635864, -1.3802000284194946, -1.2962000370025635, 1.201200008392334, -1.521299958229065, -1.507599949836731, -0.5471000075340271, -0.11400000005960464, -2.1503000259399414, 0.3124000132083893, 4.291500091552734, 2.7783000469207764, -0.4032999873161316, 3.5778000354766846, 3.271399974822998, 1.1348999738693237, 4.07480001449585, 5.710599899291992, 0.5875999927520752, 5.889500141143799, 3.9567999839782715, 1.6109000444412231, 7.109000205993652, 5.9375, -0.43790000677108765, 7.986199855804443, 5.112199783325195, 0.8896999955177307, 4.76800012588501, 5.217599868774414, -0.9672999978065491 ]

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

-225.936

null

NIST

kJ/mol

null

-232.270576

kJ/mol

MOPAC_488/PM7_reference

3-Chloro-4-methylaniline

488

0

1

Nc1ccc(c(c1)Cl)C

3.1.0

Cc1ccc(N)cc1Cl

2024.03.5

CC1=CC=C(C=C1Cl)N

20240905

[ "PM7" ]

3-Chloro-4-methylaniline H=4 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, 7, 17, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4098999500274658, 0, 0, 2.103300094604492, 0, 1.201799988746643, 1.4284000396728516, -0.009100000374019146, 2.4286000728607178, 0.03700000047683716, -0.014100000262260437, 2.3926000595092773, -0.7001000046730042, -0.010099999606609344, 1.2210999727249146, -0.6976000070571899, 0.07419999688863754, -1.1996999979019165, -0.8360999822616577, -0.02590000070631504, 3.8689000606536865, 2.1793999671936035, -0.011099999770522118, 3.712899923324585, 1.95169997215271, 0.010499999858438969, -0.9409000277519226, 3.1939001083374023, 0.005100000184029341, 1.1923999786376953, -1.7862000465393066, -0.006300000008195639, 1.2353999614715576, -1.677899956703186, -0.11180000007152557, -1.2029000520706177, -0.21930000185966492, -0.1266999989748001, -2.0515999794006348, 1.9398000240325928, 0.8744000196456909, 4.322999954223633, 3.2674999237060547, -0.011500000022351742, 3.5648000240325928, 1.9388999938964844, -0.8968999981880188, 4.321899890899658 ]

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

16.736

null

NIST

kJ/mol

null

4.673528

kJ/mol

MOPAC_489/PM7_reference

3-Chlorobenzoic acid

489

0

1

Clc1cccc(c1)C(=O)O

3.1.0

O=C(O)c1cccc(Cl)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Chlorobenzoic acid H=-81.7 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, 17, 1, 1, 1, 8, 1 ]

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

[ 0, 0, 0, 1.0957000255584717, 0, 0, 1.8282999992370605, 0, 1.1782000064849854, 3.219099998474121, 0.00009999999747378752, 1.1943000555038452, 3.9007999897003174, 0.00009999999747378752, -0.021400000900030136, 3.194000005722046, -0.00009999999747378752, -1.2237999439239502, 1.79830002784729, 0, -1.2086999416351318, 1.014299988746643, -0.0003000000142492354, -2.4549999237060547, -0.18410000205039978, -0.0012000000569969416, -2.5734000205993652, 0.9882000088691711, 0.0003000000142492354, 2.664900064468384, 3.7706000804901123, 0.00009999999747378752, 2.1359000205993652, 4.990600109100342, 0.00009999999747378752, -0.03269999846816063, 3.731300115585327, -0.00019999999494757503, -2.1765999794006348, 1.8162000179290771, 0.0005000000237487257, -3.553100109100342, 1.3082000017166138, 0.00019999999494757503, -4.40369987487793 ]

[ 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 ]

-341.8328

null

WHSMC03

kJ/mol

null

-311.343992

kJ/mol

MOPAC_490/PM7_reference

3-Chlorophenol

490

0

1

Oc1cccc(c1)Cl

3.1.0

Oc1cccc(Cl)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Chlorophenol H=-36.6 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.0851000547409058, 0, 0, 1.817199945449829, 0, 1.1806000471115112, 3.2035000324249268, 0, 1.2151999473571777, 3.900599956512451, -0.00019999999494757503, 0.0017999999690800905, 3.2191998958587646, -0.00019999999494757503, -1.2079999446868896, 1.8171000480651855, 0.00039999998989515007, -1.1895999908447266, 1.2244000434875488, 0.00009999999747378752, -2.407399892807007, 0.958299994468689, 0.00009999999747378752, 2.660900115966797, 3.746500015258789, 0.0003000000142492354, 2.158099889755249, 4.991700172424316, -0.0005000000237487257, 0.00930000003427267, 3.744499921798706, -0.0006000000284984708, -2.160599946975708, 0.23690000176429749, -0.0005000000237487257, -2.347899913787842 ]

[ 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 ]

-153.1344

null

WHSMC03

kJ/mol

null

-133.5742

kJ/mol

MOPAC_491/PM7_reference

3-Cyanopyridine

491

0

1

N#Cc1cccnc1

3.1.0

N#Cc1cccnc1

2024.03.5

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

20240905

[ "PM7" ]

3-Cyanopyridine H=66.42 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, 1.3466999530792236, 0, 0, 2.103100061416626, 0, 1.1813000440597534, 1.4357000589370728, 0.000699999975040555, 2.4017999172210693, 0.035599999129772186, 0.0013000000035390258, 2.407099962234497, -0.6485000252723694, 0.00009999999747378752, 1.1754000186920166, -0.6855000257492065, 0.002300000051036477, 3.625699996948242, -1.274999976158142, 0.003100000089034438, 4.621699810028076, 1.8213000297546387, 0.00009999999747378752, -0.9901000261306763, 3.1898999214172363, -0.0006000000284984708, 1.1389000415802002, 1.9901000261306763, 0.0007999999797903001, 3.3424999713897705, -1.74590003490448, -0.00009999999747378752, 1.124899983406067 ]

[ 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, 7, 1, 6, 12, 1, 7, 8, 3 ]

277.90128

null

NIST

kJ/mol

null

267.50404

kJ/mol

MOPAC_492/PM7_reference

3-Ethyl hexane

492

0

1

CCCC(CC)CC

3.1.0

CCCC(CC)CC

2024.03.5

CCCC(CC)CC

20240905

[ "PM7" ]

3-Ethyl hexane HR=NIST H=-50.40

[ 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, 1.5299999713897705, 0, 0, 2.109100103378296, 0, 1.430799961090088, 2.634399890899658, -1.3949999809265137, 1.8250000476837158, 1.5002000331878662, -2.4186999797821045, 1.9637999534606934, 2.0394999980926514, -3.765899896621704, 2.4444000720977783, 3.2627999782562256, 1.0188000202178955, 1.5530999898910522, 2.7481000423431396, 2.4583001136779785, 1.5568000078201294, -0.4034999907016754, -0.8654000163078308, 0.5368000268936157, -0.3984000086784363, 0.9007999897003174, 0.47999998927116394, -0.39480000734329224, -0.03200000151991844, -1.021399974822998, 1.9062000513076782, -0.8729000091552734, -0.5652999877929688, 1.8924000263214111, 0.8827999830245972, -0.5608000159263611, 1.3072999715805054, 0.2921999990940094, 2.149399995803833, 3.374000072479248, -1.7451000213623047, 1.0822999477386475, 3.183199882507324, -1.32669997215271, 2.78410005569458, 0.7348999977111816, -2.0409998893737793, 2.6673998832702637, 0.9839000105857849, -2.5436999797821045, 0.9926999807357788, 2.7822000980377197, -4.170499801635742, 1.7479000091552734, 2.5197999477386475, -3.678499937057495, 3.4251999855041504, 1.235200047492981, -4.504199981689453, 2.5355000495910645, 3.8310999870300293, 0.8306000232696533, 2.4842000007629395, 3.983599901199341, 0.8707000017166138, 0.7282999753952026, 2.165299892425537, 2.681299924850464, 0.6559000015258789, 2.0992000102996826, 2.6477999687194824, 2.4191999435424805, 3.5755999088287354, 3.1747000217437744, 1.600600004196167 ]

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

-210.8736

null

NIST

kJ/mol

null

-197.10824

kJ/mol

MOPAC_493/PM7_reference

3-Ethyl pentane

493

0

1

CCC(CC)CC

3.1.0

CCC(CC)CC

2024.03.5

CCC(CC)CC

20240905

[ "PM7" ]

3-Ethyl pentane HR=NIST H=-45.34

[ 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, 1.5293999910354614, 0, 0, 2.1059999465942383, 0, 1.4325000047683716, 2.596299886703491, -1.403499960899353, 1.8460999727249146, 1.4524999856948853, -2.4119999408721924, 1.9519000053405762, 3.286400079727173, 0.9894999861717224, 1.5413999557495117, 2.809000015258789, 2.4419000148773193, 1.5499999523162842, -0.4050999879837036, -0.8615999817848206, 0.5418999791145325, -0.39969998598098755, 0.90420001745224, 0.4722999930381775, -0.39410001039505005, -0.03849999979138374, -1.0216000080108643, 1.9079999923706055, -0.8729000091552734, -0.5626999735832214, 1.8919999599456787, 0.8841999769210815, -0.5583000183105469, 1.3121000528335571, 0.32030001282691956, 2.1466000080108643, 3.352099895477295, -1.764799952507019, 1.1241999864578247, 3.1150999069213867, -1.3377000093460083, 2.8220999240875244, 0.6692000031471252, -2.0594000816345215, 2.6314001083374023, 0.9878000020980835, -2.5920000076293945, 0.9753999710083008, 1.809999942779541, -3.3766000270843506, 2.328399896621704, 3.859299898147583, 0.7890999913215637, 2.4672000408172607, 3.995500087738037, 0.8240000009536743, 0.7099000215530396, 2.2358999252319336, 2.684499979019165, 0.6481000185012817, 2.1635000705718994, 2.64520001411438, 2.4117000102996826, 3.6552999019622803, 3.135699987411499, 1.5997999906539917 ]

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

-189.70256

null

NIST

kJ/mol

null

-174.924672

kJ/mol

MOPAC_494/PM7_reference

3-Ethyl phenol

494

0

1

CCc1cccc(c1)O

3.1.0

CCc1cccc(O)c1

2024.03.5

CCC1=CC(=CC=C1)O

20240905

[ "PM7" ]

3-Ethyl phenol H=-34.94 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 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, 1.5312000513076782, 0, 0, 2.036600112915039, 0, 1.4112000465393066, 2.270400047302246, 1.2072999477386475, 2.063800096511841, 2.7256999015808105, 1.1689000129699707, 3.384999990463257, 2.953200101852417, -0.026200000196695328, 4.06850004196167, 2.710400104522705, -1.220900058746338, 3.392400026321411, 2.2576000690460205, -1.2127000093460083, 2.0766000747680664, 2.9312000274658203, 2.384500026702881, 3.9577999114990234, -0.39879998564720154, -0.879800021648407, 0.5188999772071838, -0.397599995136261, 0.8862000107765198, 0.5098999738693237, -0.39750000834465027, -0.004699999932199717, -1.020300030708313, 1.9111000299453735, -0.880299985408783, -0.5570999979972839, 1.9098000526428223, 0.8822000026702881, -0.555899977684021, 2.1061999797821045, 2.1631999015808105, 1.5755000114440918, 3.3064000606536865, -0.029999999329447746, 5.0920000076293945, 2.8785998821258545, -2.1698999404907227, 3.9014999866485596, 2.0708999633789062, -2.150899887084961, 1.561900019645691, 3.2527999877929688, 2.3094000816345215, 4.887700080871582 ]

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

-146.18896

null

NIST

kJ/mol

null

-154.364496

kJ/mol

MOPAC_495/PM7_reference

3-Ethyl-2,4-pentanedione

495

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

3-Ethyl-2,4-pentanedione H=-105.1 HR=NIST

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

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

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

[ 0.38199999928474426, 0.44760000705718994, 0.02019999921321869, 1.5936000347137451, -0.2867000102996826, -0.4578999876976013, 2.424799919128418, 0.2312999963760376, -1.1591999530792236, 1.7375999689102173, -1.7288000583648682, 0.000699999975040555, 2.800800085067749, -1.778499960899353, 1.0918999910354614, 4.223999977111816, -1.5472999811172485, 0.705299973487854, 2.468899965286255, -1.9946999549865723, 2.2300000190734863, 2.1161000728607178, -2.626199960708618, -1.1847000122070312, 0.9277999997138977, -2.817199945449829, -2.125699996948242, -0.5388000011444092, 0.016100000590085983, -0.39480000734329224, 0.2969000041484833, 0.4138000011444092, 1.1168999671936035, 0.40849998593330383, 1.5073000192642212, -0.2773999869823456, 0.7730000019073486, -2.0927999019622803, 0.43849998712539673, 4.688300132751465, -2.4727001190185547, 0.33559998869895935, 4.32450008392334, -0.7930999994277954, -0.09290000051259995, 4.821199893951416, -1.2094999551773071, 1.5662000179290771, 2.968100070953369, -2.180999994277954, -1.7416000366210938, 2.467600107192993, -3.610100030899048, -0.817300021648407, 0.5745000243186951, -1.8590999841690063, -2.526599884033203, 0.08340000361204147, -3.3027000427246094, -1.6238000392913818, 1.2007999420166016, -3.4416000843048096, -2.984800100326538 ]

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

-439.7384

null

NIST

kJ/mol

null

-441.729984

kJ/mol

MOPAC_496/PM7_reference

3-Ethyl-2-methyl pentane

496

0

1

CCC(C(C)C)CC

3.1.0

CCC(CC)C(C)C

2024.03.5

CCC(CC)C(C)C

20240905

[ "PM7" ]

3-Ethyl-2-methyl pentane HR=NIST H=-50.48

[ 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, 2.098099946975708, 0, 1.4350999593734741, 3.5950000286102295, -0.40689998865127563, 1.4248000383377075, 4.196000099182129, -0.3587000072002411, 2.8369998931884766, 3.7774999141693115, -1.8306000232696533, 0.875, 1.9012999534606934, 1.395799994468689, 2.068700075149536, 1.3406000137329102, 1.3065999746322632, 3.489000082015991, -0.39750000834465027, -0.9068999886512756, 0.46959999203681946, -0.4052000045776367, 0.8565999865531921, 0.550000011920929, -0.39590001106262207, 0.04540000110864639, -1.020300030708313, 1.8883999586105347, -0.8880000114440918, -0.5543000102043152, 1.9143999814987183, 0.8733999729156494, -0.5576000213623047, 1.539199948310852, -0.7558000087738037, 2.034899950027466, 4.150199890136719, 0.3066999912261963, 0.7720000147819519, 4.171599864959717, 0.6521999835968018, 3.256500005722046, 3.6517999172210693, -1.0169999599456787, 3.522200107574463, 5.2428998947143555, -0.6812999844551086, 2.8303000926971436, 3.1321001052856445, -2.5445001125335693, 1.3973000049591064, 3.54229998588562, -1.888800024986267, -0.1923999935388565, 4.81220006942749, -2.1696999073028564, 0.9955000281333923, 2.8522000312805176, 1.9591000080108643, 2.068700075149536, 1.2145999670028687, 2.005199909210205, 1.4491000175476074, 0.3456999957561493, 0.847599983215332, 3.4948999881744385, 1.9840999841690063, 0.7044000029563904, 4.139999866485596, 1.2488000392913818, 2.299099922180176, 3.94320011138916 ]

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

-211.20832

null

NIST

kJ/mol

null

-193.920032

kJ/mol

MOPAC_497/PM7_reference

3-Ethyl-3-methyl pentane

497

0

1

CCC(CC)(CC)C

3.1.0

CCC(C)(CC)CC

2024.03.5

CCC(C)(CC)CC

20240905

[ "PM7" ]

3-Ethyl-3-methyl pentane HR=NIST H=-51.38

[ 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, 2.1958000659942627, 0, 1.3964999914169312, 2.476300001144409, -1.4508999586105347, 1.8782999515533447, 1.2467999458312988, -2.3522000312805176, 1.9675999879837036, 3.5929999351501465, 0.6807000041007996, 1.2806999683380127, 3.542799949645996, 2.1833999156951904, 1.0058000087738037, 1.3565000295639038, 0.7368999719619751, 2.4458999633789062, -0.40869998931884766, -0.843999981880188, 0.5647000074386597, -0.40369999408721924, 0.9187999963760376, 0.43869999051094055, -0.3874000012874603, -0.07180000096559525, -1.0227999687194824, 1.8960000276565552, -0.8738999962806702, -0.572700023651123, 1.8732000589370728, 0.8866000175476074, -0.5699999928474426, 3.2179999351501465, -1.9191999435424805, 1.2028000354766846, 2.962100028991699, -1.4053000211715698, 2.8726999759674072, 0.46480000019073486, -1.9107999801635742, 2.5947999954223633, 0.8149999976158142, -2.540600061416626, 0.9781000018119812, 1.5055999755859375, -3.32450008392334, 2.4021999835968018, 4.156799793243408, 0.5059999823570251, 2.217099905014038, 4.17140007019043, 0.179299995303154, 0.4819999933242798, 2.974600076675415, 2.4126999378204346, 0.09730000048875809, 3.075500011444092, 2.7302000522613525, 1.8320000171661377, 4.551799774169922, 2.5896999835968018, 0.871999979019165, 1.9040000438690186, 0.8424999713897705, 3.388400077819824, 1.0815999507904053, 1.7404999732971191, 2.104099988937378, 0.4271000027656555, 0.20090000331401825, 2.6665000915527344 ]

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

-214.97392

null

NIST

kJ/mol

null

-185.91604

kJ/mol

MOPAC_498/PM7_reference

3-Ethylbenzoic acid

498

0

1

CCc1cccc(c1)C(=O)O

3.1.0

CCc1cccc(C(=O)O)c1

2024.03.5

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

20240905

[ "PM7" ]

3-Ethylbenzoic acid H=-82.89 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, 1.3945000171661377, 0, 0, 2.0852999687194824, 0, 1.2132999897003174, 1.371999979019165, 0.002300000051036477, 2.414599895477295, -0.021700000390410423, 0.0017000000225380063, 2.4084999561309814, -0.7141000032424927, -0.00039999998989515007, 1.2010999917984009, -0.7663999795913696, -0.004000000189989805, -1.2542999982833862, 0.04410000145435333, 0.07199999690055847, -2.3457000255584717, -1.9620000123977661, -0.06159999966621399, -1.3946000337600708, 3.583199977874756, 0.018300000578165054, 1.2238999605178833, 4.0883002281188965, 1.4630000591278076, 1.2516000270843506, 1.9433000087738037, 0.002199999988079071, -0.944599986076355, 1.9092999696731567, 0.006000000052154064, 3.3622000217437744, -0.569599986076355, 0.002300000051036477, 3.349400043487549, -1.8069000244140625, -0.0038999998942017555, 1.1851999759674072, -0.45590001344680786, 0.0706000030040741, -3.1995999813079834, 3.979300022125244, -0.5404999852180481, 2.096100091934204, 3.9914000034332275, -0.5083000063896179, 0.33640000224113464, 5.183000087738037, 1.5017999410629272, 1.2649999856948853, 3.7253000736236572, 1.9972000122070312, 2.137399911880493, 3.746299982070923, 2.0216000080108643, 0.3716000020503998 ]

[ 1, 7, 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, 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, 19, 1, 11, 20, 1 ]

-346.81176

null

NIST

kJ/mol

null

-337.31408

kJ/mol

MOPAC_499/PM7_reference

3-Hydroxy-2-methylpyridine

499

0

1

Oc1cccnc1C

3.1.0

Cc1ncccc1O

2024.03.5

CC1=C(C=CC=N1)O

20240905

[ "PM7" ]

3-Hydroxy-2-methylpyridine H=-20.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.0951000452041626, 0, 0, 1.8324999809265137, 0, 1.1857000589370728, 3.2274999618530273, 0.0005000000237487257, 1.111199975013733, 3.81030011177063, 0.0010000000474974513, -0.14949999749660492, 3.005500078201294, 0.0010000000474974513, -1.3198000192642212, 1.6692999601364136, 0.0006000000284984708, -1.2230000495910645, 5.150300025939941, 0.0017000000225380063, -0.364300012588501, 1.3319000005722046, -0.0003000000142492354, 2.149899959564209, 3.8299999237060547, 0.00039999998989515007, 2.014400005340576, 3.628200054168701, 0.0017999999690800905, -2.670799970626831, 5.656300067901611, 0.0013000000035390258, 0.48649999499320984, 4.263700008392334, 0.8902000188827515, -2.8129000663757324, 4.2733001708984375, -0.8802000284194946, -2.8099000453948975, 2.8733999729156494, -0.0034000000450760126, -3.4735000133514404 ]

[ 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, 8, 1, 6, 11, 1, 6, 7, 1, 8, 12, 1, 11, 15, 1, 11, 13, 1, 11, 14, 1 ]

-84.5168

null

NIST

kJ/mol

null

-83.663264

kJ/mol

MOPAC_500/PM7_reference

3-Hydroxy-6-methylpyridine

500

0

1

Cc1ccc(cn1)O

3.1.0

Cc1ccc(O)cn1

2024.03.5

CC1=CC=C(C=N1)O

20240905

[ "PM7" ]

3-Hydroxy-6-methylpyridine H=-16.7 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, 8, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.0925999879837036, 0, 0, 1.846500039100647, 0, 1.1828999519348145, 3.245300054550171, 0.0005000000237487257, 1.128999948501587, 3.8436999320983887, 0.001500000013038516, -0.12210000306367874, 3.031100034713745, 0.0019000000320374966, -1.2740000486373901, 1.6859999895095825, 0.0008999999845400453, -1.2066999673843384, 4.926300048828125, 0.0017999999690800905, -0.22010000050067902, 0.3086000084877014, -0.0005000000237487257, 2.3905999660491943, 1.2970000505447388, -0.0003000000142492354, 2.4240000247955322, 3.8276000022888184, 0, 2.0488998889923096, 3.638200044631958, 0.00419999985024333, -2.6375999450683594, 4.265100002288818, 0.8931000232696533, -2.795799970626831, 4.263299942016602, -0.885200023651123, -2.7997000217437744, 2.8675999641418457, 0.006800000090152025, -3.427500009536743 ]

[ 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, 10, 1, 12, 15, 1, 12, 14, 1, 12, 13, 1 ]

-69.8728

null

NIST

kJ/mol

null

-83.537744

kJ/mol