molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3101/PM7_reference

Mn2(CO)10

3,101

0

1

[O][C][Mn]([Mn]([C][O])([C][O])([C][O])([C][O])[C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=80", "PM7" ]

Mn2(CO)10 H=-385.9 HR=C&P1970

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

[ 25, 25, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Mn", "Mn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 3.1637001037597656, 0, 0, 3.0185999870300293, 0, 1.8442000150680542, 2.981800079345703, -1.8408000469207764, 0.0010999999940395355, 2.9588000774383545, 0.0007999999797903001, -1.8381999731063843, 3.0071001052856445, 1.843400001525879, 0.0010999999940395355, 0.20559999346733093, 1.3042999505996704, 1.2950999736785889, 0.15489999949932098, 1.3006999492645264, -1.306399941444397, 0.14550000429153442, -1.3055000305175781, -1.3026000261306763, 0.18400000035762787, -1.2985999584197998, 1.3043999671936035, -1.8760000467300415, 0.006200000178068876, 0.03060000017285347, 5.03980016708374, -0.007699999958276749, -0.025599999353289604, 2.9173998832702637, -0.0007999999797903001, 2.990499973297119, 2.8573999404907227, -2.9848999977111816, 0.00019999999494757503, 2.8203999996185303, 0.0017999999690800905, -2.980799913406372, 2.902400016784668, 2.989300012588501, 0.0005000000237487257, 6.186200141906738, -0.011699999682605267, -0.04259999841451645, 0.3449999988079071, 2.1166999340057373, 2.0985000133514404, 0.2624000012874603, 2.1098999977111816, -2.117300033569336, 0.24709999561309814, -2.1161000728607178, -2.112799882888794, 0.30630001425743103, -2.1047000885009766, 2.1168999671936035, -3.0223000049591064, 0.009800000116229057, 0.052299998700618744 ]

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

-1,614.6056

null

C&P1970

kJ/mol

null

-1,279.40444

kJ/mol

MOPAC_3102/PM7_reference

Mn2(CO)9

3,102

0

1

[O][C][Mn]1([C][O])([C][O])C(=O)[Mn](C1=O)([C][O])([C][O])([C][O])[C][O]

3.1.0

O=C1[Mn]([C-2][O-])([C-2][O-])([C-2][O-])C(=O)[Mn]1([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]1([C][O])([C][O])C(=O)[Mn]([C][O])([C][O])([C][O])([C][O])C1=O

20240905

[ "PULAY", "SHIFT=1", "UHF", "PM7" ]

Mn2(CO)9 HR=NIST H=-314.48

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

[ 25, 25, 6, 6, 6, 8, 8, 8, 6, 6, 6, 8, 8, 8, 6, 6, 6, 8, 8, 8 ]

[ "Mn", "Mn", "C", "C", "C", "O", "O", "O", "C", "C", "C", "O", "O", "O", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 3.0143001079559326, 0, 0, -1.4356000423431396, 0, -1.1720000505447388, 1.3007999658584595, -0.00039999998989515007, -1.388200044631958, 0.004800000227987766, -1.8666000366210938, 0.02810000069439411, -2.308199882507324, -0.0027000000700354576, -1.9185999631881714, 1.6406999826431274, 0.0044999998062849045, -2.508500099182129, -0.02070000022649765, -3.0134999752044678, 0.04670000076293945, 0.011099999770522118, 1.8667999505996704, 0.020999999716877937, -1.0703999996185303, 0.005100000184029341, 1.5211000442504883, 1.674299955368042, -0.0031999999191612005, 1.3691999912261963, -0.003700000001117587, 3.0139999389648438, 0.03280000016093254, -1.76419997215271, 0.00989999994635582, 2.434499979019165, 1.4222999811172485, -0.007300000172108412, 2.5160999298095703, 4.072500228881836, 0.0003000000142492354, -1.5441999435424805, 3.9941999912261963, 1.3561999797821045, 0.8237000107765198, 4.013800144195557, -1.3320000171661377, 0.8396000266075134, 4.786399841308594, 0.0020000000949949026, -2.4402999877929688, 4.579400062561035, 2.207900047302246, 1.3206000328063965, 4.607600212097168, -2.1705000400543213, 1.3486000299453735 ]

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

-1,315.78432

null

NIST

kJ/mol

null

-1,177.411072

kJ/mol

MOPAC_3103/PM7_reference

Mo(acac)3

3,103

0

4

C[C]1C=C(C)O[Mo]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Mo]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3

2024.03.5

CC1=C[C](C)O[Mo]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C

20240905

[ "UHF", "QUARTET", "PM7" ]

Mo(acac)3 H=-285.6 HR=NIST

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

[ 42, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0611000061035156, 0, 0, 0.45320001244544983, 0, -2.0423998832702637, -1.69350004196167, 0.023000000044703484, -0.8723000288009644, -0.8159999847412109, 1.4061000347137451, 0.9575999975204468, 0.5, -0.6276999711990356, 1.7520999908447266, 0.148499995470047, -1.841599941253662, -0.45249998569488525, 3.000499963760376, -0.11659999936819077, -0.8438000082969666, 4.372300148010254, -0.16449999809265137, -0.2475000023841858, 2.78439998626709, -0.19329999387264252, -2.2184998989105225, 1.4880000352859497, -0.13580000400543213, -2.7490999698638916, 1.240399956703186, -0.2160000056028366, -4.223999977111816, -2.9305999279022217, 0.3183000087738037, -0.4645000100135803, -3.9928998947143555, -0.4399999976158142, -1.1669000387191772, -3.121999979019165, 1.277999997138977, 0.5241000056266785, -2.0541999340057373, 1.8528000116348267, 1.204300045967102, -2.1184000968933105, 2.9165000915527344, 2.231300115585327, 0.35190001130104065, -1.8039000034332275, 2.3573999404907227, 0.4844000041484833, -1.7177000045776367, 3.8348000049591064, 0.09939999878406525, -2.9612998962402344, 1.6365000009536743, -0.027300000190734863, -2.968400001525879, 0.2498999983072281, -0.35260000824928284, -4.143099784851074, -0.5935999751091003, 4.339600086212158, -0.0502999983727932, 0.849399983882904, 5.012599945068359, 0.6327000260353088, -0.6485999822616577, 4.85890007019043, -1.1270999908447266, -0.46129998564720154, 3.6261000633239746, -0.30559998750686646, -2.8868000507354736, 0.16699999570846558, -0.11659999936819077, -4.458399772644043, 1.5760999917984009, -1.1830999851226807, -4.62470006942749, 1.7755999565124512, 0.5766000151634216, -4.763700008392334, -3.558199882507324, -1.2229000329971313, -1.8101999759674072, -4.590000152587891, 0.21819999814033508, -1.8142000436782837, -4.6732001304626465, -0.9320999979972839, -0.45879998803138733, -4.132999897003174, 1.5901000499725342, 0.767799973487854, -1.1085000038146973, 3.2123000621795654, 2.5601000785827637, -2.6640000343322754, 2.5768001079559326, 3.123800039291382, -2.6191999912261963, 3.816699981689453, 1.8487000465393066, 0.7534999847412109, -0.6956999897956848, 4.148099899291992, 1.264299988746643, -2.3945000171661377, 4.207799911499023, -0.46070000529289246, -1.9747999906539917, 4.333099842071533, -0.001500000013038516, -3.901599884033203, 2.1712000370025635, -0.4058000147342682, -3.8649001121520996, -1.6582000255584717, -1.325700044631958, -4.57420015335083, -0.3181999921798706, 0.40869998931884766, -4.929200172424316, -0.4950999915599823 ]

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

-1,194.9504

null

NIST

kJ/mol

null

-1,100.03636

kJ/mol

MOPAC_3104/PM7_reference

Mo(Cp)2Br2

3,104

0

1

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.[Br].[Br]

3.1.0

Br.Br.C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2.[Br].[Br]

20240905

[ "UHF", "PM7" ]

Mo(Cp)2Br2 H=28.8 HR=NIST

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

[ 42, 35, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 35 ]

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

[ 0, 0, 0, 2.564500093460083, 0, 0, -0.2662999927997589, 0, -2.427299976348877, -1.5140000581741333, 0.27379998564720154, -1.7611000537872314, -1.342900037765503, 1.5297000408172607, -1.0475000143051147, 0.026100000366568565, 1.9812999963760376, -1.2419999837875366, 0.659600019454956, 1.0267000198364258, -2.115600109100342, -0.10779999941587448, -0.7986999750137329, -3.1421000957489014, -2.4463999271392822, -0.22859999537467957, -1.9463000297546387, -2.1410999298095703, 2.1250998973846436, -0.6384999752044678, 0.4189000129699707, 2.9472999572753906, -0.9800000190734863, 1.6438000202178955, 1.144700050354004, -2.5529000759124756, -1.5163999795913696, -0.7490000128746033, 1.6162999868392944, -0.2709999978542328, -1.351699948310852, 2.0165998935699463, 0.6585000157356262, -0.3280999958515167, 2.3282999992370605, 0.028999999165534973, 0.9534000158309937, 2.134500026702881, -1.3408000469207764, 0.6909999847412109, 1.7217999696731567, -2.450200080871582, -1.2663999795913696, 1.4878000020980835, -0.11620000004768372, -2.413300037384033, 2.16729998588562, 1.6424000263214111, -0.47690001130104065, 2.756700038909912, 0.42480000853538513, 1.9003000259399414, 2.455399990081787, -2.1368000507354736, 1.4156999588012695, 1.7148000001907349, 0.37700000405311584, -2.4272000789642334, -0.7365999817848206 ]

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

120.4992

null

NIST

kJ/mol

null

43.459208

kJ/mol

MOPAC_3105/PM7_reference

mo(cp)2Cl2

3,105

0

1

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.[Cl].[Cl]

3.1.0

C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1.[Cl-].[Cl-]

2024.03.5

C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2.[Cl].[Cl]

20240905

[ "UHF", "PM7" ]

mo(cp)2Cl2 H=1.0 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 ]

[ 42, 17, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.408900022506714, 0, 0, -0.24709999561309814, 0, -2.4184000492095947, -1.4981000423431396, 0.2867000102996826, -1.7597999572753906, -1.3174999952316284, 1.5405999422073364, -1.0406999588012695, 0.059300001710653305, 1.9780999422073364, -1.2278000116348267, 0.6876000165939331, 1.0157999992370605, -2.099600076675415, -0.08330000191926956, -0.8223000168800354, -3.1064000129699707, -2.434000015258789, -0.20579999685287476, -1.9528000354766846, -2.1120998859405518, 2.145699977874756, -0.6395000219345093, 0.4625999927520752, 2.9388999938964844, -0.9632999897003174, 1.6908999681472778, 1.1065000295639038, -2.501499891281128, -1.4946999549865723, -0.7753999829292297, 1.6081000566482544, -0.24220000207424164, -1.3858000040054321, 1.9817999601364136, 0.6909000277519226, -0.36910000443458557, 2.302299976348877, 0.060600001364946365, 0.9180999994277954, 2.1396000385284424, -1.3164000511169434, 0.6643999814987183, 1.7371000051498413, -2.4293999671936035, -1.291700005531311, 1.4833999872207642, -0.07720000296831131, -2.4535999298095703, 2.075700044631958, 1.694700002670288, -0.5238999724388123, 2.6826999187469482, 0.4627000093460083, 1.8579000234603882, 2.4728000164031982, -2.111999988555908, 1.3889000415802002, 1.757200002670288, 0.3125999867916107, -2.27810001373291, -0.7178999781608582 ]

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

4.184

null

NIST

kJ/mol

null

-48.668288

kJ/mol

MOPAC_3106/PM7_reference

Mo(Cp)2I2

3,106

0

1

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.[I].[I]

3.1.0

C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1.I.I

2024.03.5

C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2.[I].[I]

20240905

[ "UHF", "PM7" ]

Mo(Cp)2I2 H=41.3 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 ]

[ 42, 53, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 53 ]

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

[ 0, 0, 0, 2.7923998832702637, 0, 0, -0.2540999948978424, 0, -2.4400999546051025, -1.5023000240325928, 0.27070000767707825, -1.7666000127792358, -1.3341000080108643, 1.5318000316619873, -1.0667999982833862, 0.032999999821186066, 1.9830000400543213, -1.267699956893921, 0.6618000268936157, 1.038699984550476, -2.149399995803833, -0.10450000315904617, -0.7807999849319458, -3.176300048828125, -2.434000015258789, -0.23499999940395355, -1.951799988746643, -2.132499933242798, 2.129499912261963, -0.6593000292778015, 0.42559999227523804, 2.9486000537872314, -1.000599980354309, 1.6298999786376953, 1.1739000082015991, -2.617300033569336, -1.502500057220459, -0.683899998664856, 1.6507999897003174, -0.25429999828338623, -1.2646000385284424, 2.0861001014709473, 0.661899983882904, -0.22609999775886536, 2.3754000663757324, 0.032999999821186066, 1.0388000011444092, 2.1119000911712646, -1.333899974822998, 0.7572000026702881, 1.7065000534057617, -2.4342000484466553, -1.2122999429702759, 1.5471999645233154, -0.10499999672174454, -2.314199924468994, 2.309499979019165, 1.6299999952316284, -0.3531000018119812, 2.8454999923706055, 0.42590001225471497, 2.0028998851776123, 2.384000062942505, -2.132200002670288, 1.4799000024795532, 1.6676000356674194, 0.20260000228881836, -2.683500051498413, -0.7504000067710876 ]

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

172.7992

null

NIST

kJ/mol

null

23.476424

kJ/mol

MOPAC_3107/PM7_reference

Mo(II)(H2O)6

3,107

2

5

O.O.O.O.O.O.[Mo+2]

3.1.0

O.O.O.O.O.O.[Mo]

2024.03.5

O.O.O.O.O.O.[Mo]

20240905

[ "CHARGE=2", "UHF", "QUINTET", "SYMMETRY", "PM7" ]

Mo(II)(H2O)6 H=86.6 HR=PW91D

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

[ 42, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.25, 0, 0, 0.8359000086784363, 0, -2.088900089263916, -1.1038999557495117, -1.420199990272522, -1.3516000509262085, 0.83160001039505, -0.3571999967098236, 2.0599000453948975, -0.5482000112533569, 1.6088999509811401, 1.4742000102996826, -2.2214999198913574, 0.1137000024318695, 0.33809998631477356, 2.832200050354004, 0.14980000257492065, -0.7627999782562256, 2.799799919128418, -0.1062999963760376, 0.796500027179718, -2.7481000423431396, 0.849399983882904, -0.04309999942779541, -2.780100107192993, -0.6876999735832214, 0.2160000056028366, -1.0115000009536743, -2.400099992752075, -1.238700032234192, -1.5187000036239624, -1.329800009727478, -2.242500066757202, -1.3095999956130981, 1.625599980354309, 2.0933001041412354, -0.14419999718666077, 2.5023999214172363, 1.5262000560760498, 1.0311000347137451, -0.7555999755859375, -2.687700033187866, 0.7526000142097473, 0.7781000137329102, -2.689300060272217, 0.8590999841690063, 0.25290000438690186, 2.835099935531616, 0.736299991607666, -1.2503999471664429, 2.471400022506714 ]

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

362.3344

null

PW91D

kJ/mol

null

355.78644

kJ/mol

MOPAC_3108/PM7_reference

Mo(II)(NH3)6

3,108

2

5

[NH3][Mo+2]([NH3])([NH3])[NH3].N.N

3.1.0

N.N.[NH3+][Mo]([NH3+])([NH3+])[NH3+]

2024.03.5

N.N.[NH3][Mo]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "UHF", "QUINTET", "PM7" ]

Mo(II)(NH3)6 H=292.7 HR=PW91D

[ 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 ]

[ 42, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.263000011444092, 0, 0, 0.14810000360012054, 0, -2.273099899291992, -2.293100118637085, -0.13899999856948853, 0.015200000256299973, 0.15330000221729279, 0.1712000072002411, 2.268399953842163, 3.0906999111175537, 1.0424000024795532, -2.9976000785827637, 3.4704999923706055, 0.3174000084400177, -3.591399908065796, 3.8666000366210938, 1.4473999738693237, -2.495800018310547, 1.09089994430542, 0.5370000004768372, 2.503999948501587, 0.051899999380111694, -0.7204999923706055, 2.7606000900268555, -2.7448999881744385, 0.765999972820282, 0.18150000274181366, -2.6691999435424805, -0.49129998683929443, -0.8694999814033508, 0.030400000512599945, -0.9258999824523926, -2.6935999393463135, 1.0907000303268433, 0.33390000462532043, -2.5459001064300537, 2.633500099182129, 0.439300000667572, -0.8525999784469604, 2.6556999683380127, -0.9447000026702881, 0.03920000046491623, 3.1470000743865967, 1.311900019645691, 2.8162999153137207, 2.742000102996826, 2.031899929046631, 3.397900104522705, 3.8991000652313232, 1.7508000135421753, 2.3046998977661133, 2.636399984359741, 0.510699987411499, 0.8133999705314636, -0.5209000110626221, 0.6223999857902527, -2.7320001125335693, -2.637700080871582, -0.7753000259399414, 0.7407000064849854, -0.5223000049591064, 0.8177000284194946, 2.6821999549865723, 2.7339000701904297, 1.7659000158309937, -3.606300115585327, 3.571000099182129, 0.6347000002861023, 3.436300039291382 ]

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

1,224.6568

null

PW91D

kJ/mol

null

1,306.39124

kJ/mol

MOPAC_3109/PM7_reference

Mo(III)(CN)6 4A2g

3,109

-3

2

N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Mo](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Mo](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "OPEN(3,3)", "ALLVECS", "MECI", "SHIFT=30", "SYMMETRY", "CHARGE=-3", "PM7" ]

Mo(III)(CN)6 4A2g ROOT=1,4,A2G H=0 HR=GS

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

[ 42, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 2.1747000217437744, 0, 0, 0, 0, -2.1747000217437744, 0, 0, 2.1747000217437744, -2.1747000217437744, 0, 0, 0, -2.1747000217437744, 0, 0, 2.1747000217437744, 0, 3.350600004196167, 0, 0, 0, 0, 3.350600004196167, -3.350600004196167, 0, 0, 0, -3.350600004196167, 0, 0, 3.350600004196167, 0, 0, 0, -3.350600004196167 ]

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

0

null

GS

kJ/mol

null

1,245.162584

kJ/mol

MOPAC_3110/PM7_reference

Mo(III)(Ox)3

3,110

-3

4

O=C1O[Mo-3]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2

3.1.0

O=C1O[Mo]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

2024.03.5

C1(=O)C(=O)O[Mo]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

20240905

[ "CHARGE=-3", "UHF", "QUARTET", "PM7" ]

Mo(III)(Ox)3 H=-483.1 HR=PW91D

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

[ 42, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Mo", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.132999897003174, 0, 0, 0.6068000197410583, 0, -2.0139000415802, -1.5983999967575073, 0.6093000173568726, -0.9466999769210815, -0.8934999704360962, 1.2447999715805054, 1.2160999774932861, 0.44040000438690186, -0.7820000052452087, 1.9040000438690186, 0.6129999756813049, -2.0215001106262207, -0.29030001163482666, 2.786799907684326, 0.0892999991774559, -1.1023999452590942, 1.8463000059127808, 0.032999999821186066, -2.350800037384033, -2.4953999519348145, 1.5016000270843506, -0.4178999960422516, -2.0587000846862793, 1.8970999717712402, 0.9057000279426575, 0.803600013256073, -2.0030999183654785, 2.0699000358581543, 0.8562999963760376, -2.7829999923706055, 0.715499997138977, 1.0606000423431396, -2.516900062561035, 3.146699905395508, 1.0813000202178955, -3.981100082397461, 0.6452999711036682, -3.526700019836426, 1.7841999530792236, -1.030400037765503, -2.527100086212158, 2.7363998889923096, 1.676800012588501, 3.9972000122070312, 0.2272000014781952, -1.187000036239624, 2.259500026702881, 0.0406000018119812, -3.4990999698638916 ]

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

-2,021.2904

null

PW91D

kJ/mol

null

-1,897.176224

kJ/mol

MOPAC_3111/PM7_reference

Mo2(CO)10 dianion

3,111

-2

1

[O][C][Mo-2]([Mo]([C][O])([C][O])([C][O])([C][O])[C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mo]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[Mo]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mo]([C][O])([C][O])([C][O])([C][O])[Mo]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=-2", "PULAY", "SHIFT=80", "UHF", "PM7" ]

Mo2(CO)10 dianion H=-397.3 HR=PW91D

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

[ 42, 42, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Mo", "Mo", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.3684000968933105, 0, 0, 2.485300064086914, 0, 2.0950000286102295, 1.6346999406814575, -1.9208999872207642, -0.04800000041723251, 3.0989999771118164, -0.2599000036716461, -1.892699956893921, 3.5016000270843506, 1.7142000198364258, 0.07450000196695328, 0.7310000061988831, 1.4222999811172485, -1.2930999994277954, -0.7333999872207642, -1.0393999814987183, -1.6033999919891357, -1.1354000568389893, -1.2470999956130981, 1.1782000064849854, -0.10400000214576721, 1.3723000288009644, 1.5810999870300293, -1.6857000589370728, 0.9631999731063843, -0.31130000948905945, 4.046500205993652, -0.9484000205993652, 0.38839998841285706, 2.9156999588012695, -0.08449999988079071, 3.182800054550171, 1.4697999954223633, -3.088399887084961, -0.07720000296831131, 3.7411000728607178, -0.4830000102519989, -2.851300001144409, 4.282700061798096, 2.5869998931884766, 0.131400004029274, 5.058199882507324, -1.5367000102996826, 0.5914000272750854, 0.8942999839782715, 2.29259991645813, -2.072000026702881, -1.3767999410629272, -1.4910999536514282, -2.4767000675201416, -1.9191999435424805, -1.8672000169754028, 1.791100025177002, -0.5189999938011169, 2.157399892807007, 2.3471999168395996, -2.7335000038146973, 1.4967000484466553, -0.47909998893737793 ]

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

-1,662.3032

null

PW91D

kJ/mol

null

-1,510.482576

kJ/mol

MOPAC_3112/PM7_reference

Molybdenum Chromium tetraacetate

3,112

0

1

C[C]1O[Mo]234[Cr](O1)(O[C](O4)C)(O[C](O3)C)O[C](O2)C

3.1.0

C[C-]1O[Cr]234O[C-](C)O[Mo]2(O1)(O[C-](C)O3)O[C-](C)O4

2024.03.5

C[C]1O[Cr]234O[C](C)O[Mo]2(O1)(O[C](C)O3)O[C](C)O4

20240905

[ "UHF", "SHIFT=80", "PULAY", "PM7" ]

Molybdenum Chromium tetraacetate H=-465.3 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 ]

[ 42, 24, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "Cr", "O", "C", "O", "C", "O", "C", "O", "C", "O", "C", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.4372999966144562, -0.0005000000237487257, 0.000699999975040555, 1.6826000213623047, -0.0010999999940395355, -0.000699999975040555, 1.8252999782562256, 2.0220999717712402, 0.031199999153614044, 0.7703999876976013, 2.7253000736236572, 0.065700002014637, -0.3750999867916107, 2.1658999919891357, 0.04919999837875366, 0.8686000108718872, 4.21019983291626, 0.13680000603199005, -0.37610000371932983, -2.1668999195098877, -0.04960000142455101, 0.7687000036239624, -2.727099895477295, -0.06809999793767929, 1.8241000175476074, -2.024399995803833, -0.0333000011742115, 0.8672999739646912, -4.212100028991699, -0.13330000638961792, -0.374099999666214, 0.039400000125169754, 2.166599988937378, 0.7713000178337097, 0.061900001019239426, 2.7260000705718994, 1.826200008392334, 0.029200000688433647, 2.0225000381469727, 0.870199978351593, 0.13420000672340393, 4.210599899291992, -0.37610000371932983, -0.04149999842047691, -2.165600061416626, 0.7685999870300293, -0.06650000065565109, -2.726099967956543, 1.8243999481201172, -0.032999999821186066, -2.0237998962402344, 0.8654000163078308, -0.14309999346733093, -4.210700035095215, 0.415800005197525, 4.584799766540527, 1.069200038909912, 0.32409998774528503, 4.680200099945068, -0.697700023651123, 1.9183000326156616, 4.545400142669678, 0.10249999910593033, 1.8538000583648682, -4.530399799346924, -0.5084999799728394, 0.08609999716281891, -4.634500026702881, -0.7846999764442444, 0.7322999835014343, -4.652900218963623, 0.8676999807357788, 1.913100004196167, 0.2816999852657318, 4.535699844360352, 0.4948999881744385, -0.7925999760627747, 4.672299861907959, 0.26109999418258667, 0.9634000062942505, 4.605400085449219, 1.9012000560760498, -0.334199994802475, -4.534800052642822, 0.5315999984741211, 0.8001999855041504, -4.672299861907959, 0.22110000252723694, -0.9442999958992004, -4.6066999435424805 ]

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

-1,946.8152

null

NIST

kJ/mol

null

-1,957.614104

kJ/mol

MOPAC_3113/PM7_reference

Molybdenum diacetate, dimer

3,113

0

1

C[C]1O[Mo]234[Mo](O1)(O[C](O4)C)(O[C](O3)C)O[C](O2)C

3.1.0

C[C-]1O[Mo]234O[C-](C)O[Mo]2(O1)(O[C-](C)O3)O[C-](C)O4

2024.03.5

C[C]1O[Mo]234O[C](C)O[Mo]2(O1)(O[C](C)O3)O[C](C)O4

20240905

[ "UHF", "PULAY", "PM7" ]

Molybdenum diacetate, dimer H=-430.4 HR=NIST

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

[ 42, 42, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.882699966430664, 0, 0, -0.164000004529953, 0, -2.185699939727783, 0.9413999915122986, -0.00039999998989515007, -2.821500062942505, 2.0467000007629395, 0.000699999975040555, -2.185699939727783, 0.9405999779701233, -0.009200000204145908, -4.311600208282471, -0.164000004529953, -0.000699999975040555, 2.1851999759674072, 0.9412999749183655, -0.002199999988079071, 2.8210999965667725, 2.046799898147583, -0.0006000000284984708, 2.1854000091552734, 0.9419999718666077, -0.01209999993443489, 4.311100006103516, -0.16410000622272491, 2.1851000785827637, 0.0017999999690800905, 0.9413999915122986, 2.8210999965667725, 0.002899999963119626, 2.046600103378296, 2.1854000091552734, 0.002899999963119626, 0.9398999810218811, 4.311100006103516, -0.0003000000142492354, -0.16419999301433563, -2.1854000091552734, -0.0012000000569969416, 0.9409999847412109, -2.821500062942505, -0.0017999999690800905, 2.0464999675750732, -2.186000108718872, -0.00039999998989515007, 0.9397000074386597, -4.311600208282471, -0.00989999994635582, 1.8833999633789062, 0.39100000262260437, -4.71560001373291, 0.10450000315904617, 0.5845000147819519, -4.712800025939941, 0.8245999813079834, -1.0372999906539917, -4.6905999183654785, 1.751099944114685, 0.6176999807357788, 4.712600231170654, 1.1039999723434448, -1.034000039100647, 4.689599990844727, -0.01720000058412552, 0.3465999960899353, 4.715400218963623, 1.9190000295639038, 4.714799880981445, 0.3005000054836273, 0.17139999568462372, 4.708099842071533, 0.6812000274658203, 0.7121000289916992, 4.694900035858154, -1.007699966430664, 1.8885999917984009, -4.715799808502197, 0.37529999017715454, 0.8062999844551086, -4.691400051116943, -1.0354000329971313, 0.11339999735355377, -4.711999893188477, 0.5978000164031982 ]

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

-1,800.7936

null

NIST

kJ/mol

null

-1,564.761608

kJ/mol

MOPAC_3114/PM7_reference

Molybdenum dioxide di(acetylacetonate)

3,114

0

1

C[C]1C=C(C)O[Mo]2(O1)([O])([O])O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Mo]2([O-])([O-])(O1)OC(C)=C[C-](C)O2

2024.03.5

CC1=C[C](C)O[Mo]2([O])([O])(O1)OC(=C[C](C)O2)C

20240905

[ "PULAY", "RELSCF=0.1", "GNORM=0.1", "SHIFT=80", "PM7" ]

Molybdenum dioxide di(acetylacetonate) H=-289.2 HR=NIST

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

[ 42, 8, 8, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.006700038909912, 0, 0, 0.4627000093460083, 0, -2.1280999183654785, 1.5198999643325806, -0.03779999911785126, -2.7904999256134033, 2.9797000885009766, -0.006500000134110451, -0.8285999894142151, 2.805000066757202, -0.030700000002980232, -2.2018001079559326, 1.3694000244140625, -0.08749999850988388, -4.281400203704834, 4.326600074768066, 0.012500000186264515, -0.1800999939441681, -1.8944000005722046, -0.40470001101493835, -0.5235999822616577, 0.12890000641345978, -2.0815999507904053, -0.6312000155448914, -0.6919999718666077, -2.9102001190185547, -1.0750000476837158, -2.596400022506714, -1.379699945449829, -0.9591000080108643, -2.0652999877929688, -2.6247000694274902, -1.250499963760376, -0.14920000731945038, -4.263899803161621, -1.4225000143051147, -4.04580020904541, -1.0542999505996704, -1.1269999742507935, -0.11339999735355377, -0.3637000024318695, 1.6567000150680542, -0.2565999925136566, 1.6779999732971191, 0.08669999986886978, 3.671299934387207, -0.04470000043511391, -2.8498001098632812, 1.8524999618530273, -0.9803000092506409, -4.700300216674805, 1.8279000520706177, 0.79339998960495, -4.753600120544434, 0.3093000054359436, -0.1080000028014183, -4.579500198364258, 4.887899875640869, 0.9165999889373779, -0.4584999978542328, 4.925600051879883, -0.8596000075340271, -0.47839999198913574, 4.246600151062012, -0.0006000000284984708, 0.9211000204086304, -2.7130000591278076, -3.4070000648498535, -1.6234999895095825, -0.3531999886035919, -4.518700122833252, -2.470900058746338, -0.6051999926567078, -5.0432000160217285, -0.7944999933242798, 0.9402999877929688, -4.313399791717529, -1.2698999643325806, -4.666600227355957, -1.6562000513076782, -0.4465999901294708, -4.3850998878479, -1.2515000104904175, -2.15339994430542, -4.251100063323975, 0.00800000037997961, -0.9060999751091003 ]

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

-1,210.0128

null

NIST

kJ/mol

null

-1,282.1868

kJ/mol

MOPAC_3115/PM7_reference

Molybdenum hexacarbonyl

3,115

0

1

[O][C][Mo]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mo]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mo]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Molybdenum hexacarbonyl H=-218.8 HR=NIST

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

[ 42, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Mo", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.072000026702881, 0, 0, 0, 0, -2.072000026702881, 0, 0, 2.072000026702881, -2.072000026702881, 0, 0, 0, -2.072000026702881, 0, 0, 2.072000026702881, 0, 3.2297000885009766, 0, 0, 0, 0, 3.2297000885009766, -3.2297000885009766, 0, 0, 0, -3.2297000885009766, 0, 0, 3.2297000885009766, 0, 0, 0, -3.2297000885009766 ]

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

-915.4592

null

NIST

kJ/mol

null

-865.297224

kJ/mol

MOPAC_3116/PM7_reference

Molybdenum trioxide, dimer

3,116

0

1

[O][Mo]1([O])O[Mo](O1)([O])[O]

3.1.0

[O-][Mo]1([O-])O[Mo]([O-])([O-])O1

2024.03.5

[O][Mo]1([O])O[Mo]([O])([O])O1

20240905

[ "SYMMETRY", "PM7" ]

Molybdenum trioxide, dimer H=-271.0 HR=JANAF86

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

[ 42, 42, 8, 8, 8, 8, 8, 8 ]

[ "Mo", "Mo", "O", "O", "O", "O", "O", "O" ]

[ 1.4752999544143677, 0, 0, -1.4752999544143677, 0, 0, 0, 1.2616000175476074, 0, 0, -1.2616000175476074, 0, 2.4821999073028564, 0, 1.3839000463485718, 2.4821999073028564, 0, -1.3839000463485718, -2.4821999073028564, 0, -1.3839000463485718, -2.4821999073028564, 0, 1.3839000463485718 ]

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

-1,133.864

null

JANAF86

kJ/mol

null

-993.038928

kJ/mol

MOPAC_3117/PM7_reference

Molybdenum(I) bromide

3,117

0

2

Br[Mo]

3.1.0

Br[Mo]

2024.03.5

Br[Mo]

20240905

[ "PULAY", "PM7" ]

Molybdenum(I) bromide I=4.63 IR=PW91D D=4.22 DR=PW91D

[ 1, 2 ]

[ 42, 35 ]

[ "Mo", "Br" ]

[ 0, 0, 0, 2.274600028991699, 0, 0 ]

[ 1, 2, 1 ]

null

4.63

null

PW91D

eV

null

4.22

PW91D

D

844.013216

kJ/mol

MOPAC_3118/PM7_reference

Molybdenum(I) chloride

3,118

0

2

Cl[Mo]

3.1.0

Cl[Mo]

2024.03.5

Cl[Mo]

20240905

[ "PM7" ]

Molybdenum(I) chloride I=4.68 IR=PW91D D=3.91 DR=PW91D

[ 1, 2 ]

[ 42, 17 ]

[ "Mo", "Cl" ]

[ 0, 0, 0, 2.3225998878479004, 0, 0 ]

[ 1, 2, 1 ]

null

4.68

null

PW91D

eV

null

3.91

PW91D

D

471.946832

kJ/mol

MOPAC_3119/PM7_reference

Molybdenum(I) iodide

3,119

0

2

[Mo]I

3.1.0

[Mo]I

2024.03.5

[Mo]I

20240905

[ "PM7" ]

Molybdenum(I) iodide I=4.53 IR=PW91D D=4.12 DR=PW91D

[ 1, 2 ]

[ 42, 53 ]

[ "Mo", "I" ]

[ 0, 0, 0, 2.677000045776367, 0, 0 ]

[ 1, 2, 1 ]

null

4.53

null

PW91D

eV

null

4.12

PW91D

D

493.35636

kJ/mol

MOPAC_3120/PM7_reference

Molybdenum(II) dibromide

3,120

0

5

Br[Mo]Br

3.1.0

Br[Mo]Br

2024.03.5

Br[Mo]Br

20240905

[ "UHF", "QUINTET", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(II) dibromide H=40.0 HR=NIST

[ 1, 2, 3 ]

[ 42, 35, 35 ]

[ "Mo", "Br", "Br" ]

[ 0, 0, 0, 2.4347000122070312, 0, 0, -0.16089999675750732, 0, -2.4293999671936035 ]

[ 1, 3, 1, 1, 2, 1 ]

167.36

null

NIST

kJ/mol

null

206.384168

kJ/mol

MOPAC_3121/PM7_reference

Molybdenum(II) difluoride

3,121

0

5

F[Mo]F

3.1.0

F[Mo]F

2024.03.5

F[Mo]F

20240905

[ "UHF", "QUINTET", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(II) difluoride H=-38.9 HR=NIST

[ 1, 2, 3 ]

[ 42, 9, 9 ]

[ "Mo", "F", "F" ]

[ 0, 0, 0, 1.888700008392334, 0, 0, -0.9660000205039978, 0, -1.6230000257492065 ]

[ 1, 3, 1, 1, 2, 1 ]

-162.7576

null

NIST

kJ/mol

null

-155.695008

kJ/mol

MOPAC_3122/PM7_reference

Molybdenum(III) tetracyanide 2E

3,122

-1

2

N#[C-][Mo](C#N)(C#N)C#N

3.1.0

N#C[Mo](C#N)(C#N)C#N

2024.03.5

C(#N)[Mo](C#N)(C#N)C#N

20240905

[ "SHIFT=80", "SYMMETRY", "OPEN(3,5)", "MECI", "ALLVECS", "CHARGE=-1", "PM7" ]

Molybdenum(III) tetracyanide 2E ROOT=1,2,E H=0 HR=GS

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

[ 6, 42, 6, 6, 6, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 2.0697999000549316, 0, 0, 2.7597999572753906, 0, 1.9515000581741333, 2.7597999572753906, -1.690000057220459, -0.9757000207901001, 2.7597999572753906, 1.690000057220459, -0.9757000207901001, -1.1689000129699707, 0, 0, 3.149399995803833, 0, 3.053499937057495, 3.149399995803833, -2.644399881362915, -1.5267000198364258, 3.149399995803833, 2.644399881362915, -1.5267000198364258 ]

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

0

null

GS

kJ/mol

null

464.260824

kJ/mol

MOPAC_3123/PM7_reference

Molybdenum(III) tetrafluoride 2E

3,123

-1

2

[F-][Mo](F)(F)F

3.1.0

F[Mo](F)(F)F

2024.03.5

F[Mo](F)(F)F

20240905

[ "SHIFT=80", "SYMMETRY", "OPEN(3,9)", "MECI", "ALLVECS", "CHARGE=-1", "PM7" ]

Molybdenum(III) tetrafluoride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 9, 42, 9, 9, 9 ]

[ "F", "Mo", "F", "F", "F" ]

[ 0, 0, 0, 1.9402999877929688, 0, 0, 2.587100028991699, 0, 1.829300045967102, 2.587100028991699, -1.5843000411987305, -0.9146999716758728, 2.587100028991699, 1.5843000411987305, -0.9146999716758728 ]

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

0

null

GS

kJ/mol

null

-1,048.606632

kJ/mol

MOPAC_3124/PM7_reference

Molybdenum(III) tribromide

3,124

0

4

Br[Mo](Br)Br

3.1.0

Br[Mo](Br)Br

2024.03.5

Br[Mo](Br)Br

20240905

[ "UHF", "QUARTET", "GNORM=0.02", "PM7" ]

Molybdenum(III) tribromide H=-2.000 HR=NIST

[ 1, 2, 3, 4 ]

[ 42, 35, 35, 35 ]

[ "Mo", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.3963000774383545, 0, 0, -1.1993999481201172, 0, -2.07450008392334, -1.1973999738693237, -0.00009999999747378752, 2.075500011444092 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-8.368

null

NIST

kJ/mol

null

7.51028

kJ/mol

MOPAC_3125/PM7_reference

Molybdenum(III) trichloride

3,125

0

4

Cl[Mo](Cl)Cl

3.1.0

Cl[Mo](Cl)Cl

2024.03.5

Cl[Mo](Cl)Cl

20240905

[ "UHF", "QUARTET", "PM7" ]

Molybdenum(III) trichloride H=-29.00 HR=NIST

[ 1, 2, 3, 4 ]

[ 42, 17, 17, 17 ]

[ "Mo", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2888998985290527, 0, 0, -1.141800045967102, 0, -1.9845999479293823, -1.1375999450683594, 0.021800000220537186, 1.986799955368042 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-121.336

null

NIST

kJ/mol

null

-60.232864

kJ/mol

MOPAC_3126/PM7_reference

Molybdenum(III) trifluoride

3,126

0

4

F[Mo](F)F

3.1.0

F[Mo](F)F

2024.03.5

F[Mo](F)F

20240905

[ "UHF", "QUARTET", "PM7" ]

Molybdenum(III) trifluoride H=-145.1 HR=NIST

[ 1, 2, 3, 4 ]

[ 42, 9, 9, 9 ]

[ "Mo", "F", "F", "F" ]

[ 0, 0, 0, 1.8573999404907227, 0, 0, -0.9297999739646912, 0, -1.6079000234603882, -0.9279000163078308, -0.0003000000142492354, 1.6088999509811401 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-607.0984

null

NIST

kJ/mol

null

-562.053456

kJ/mol

MOPAC_3127/PM7_reference

Molybdenum(IV) oxide

3,127

0

1

[O][Mo][O]

3.1.0

[O-][Mo][O-]

2024.03.5

[O][Mo][O]

20240905

[ "UHF", "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(IV) oxide H=-2.0 HR=NIST

[ 1, 2, 3 ]

[ 8, 42, 8 ]

[ "O", "Mo", "O" ]

[ 0, 0, 0, 1.6720999479293823, 0, 0, 1.9737000465393066, 0, 1.644700050354004 ]

[ 1, 2, 1, 2, 3, 1 ]

-8.368

null

NIST

kJ/mol

null

-123.415448

kJ/mol

MOPAC_3128/PM7_reference

Molybdenum(IV) tetrabromide

3,128

0

1

Br[Mo](Br)(Br)Br

3.1.0

Br[Mo](Br)(Br)Br

2024.03.5

Br[Mo](Br)(Br)Br

20240905

[ "UHF", "PM7" ]

Molybdenum(IV) tetrabromide H=-40.90 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 42, 35, 35, 35, 35 ]

[ "Mo", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.4033000469207764, 0, 0, -0.9678999781608582, 0, -2.2000999450683594, -0.3310999870300293, 2.0169999599456787, 1.2668999433517456, -1.065600037574768, -2.0076000690460205, 0.7893000245094299 ]

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

-171.1256

null

NIST

kJ/mol

null

-161.736704

kJ/mol

MOPAC_3129/PM7_reference

Molybdenum(IV) tetrachloride

3,129

0

1

Cl[Mo](Cl)(Cl)Cl

3.1.0

Cl[Mo](Cl)(Cl)Cl

2024.03.5

Cl[Mo](Cl)(Cl)Cl

20240905

[ "OPEN(2,5)", "GNORM=0.02", "SHIFT=80", "PM7" ]

Molybdenum(IV) tetrachloride H=-92.00 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 42, 17, 17, 17, 17 ]

[ "Mo", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.293600082397461, 0, 0, -0.7946000099182129, 0, -2.1507999897003174, -0.7422000169754028, 1.8809000253677368, 1.0865000486373901, -0.7422000169754028, -1.8809000253677368, 1.0865000486373901 ]

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

-384.928

null

NIST

kJ/mol

null

-234.626168

kJ/mol

MOPAC_3130/PM7_reference

Molybdenum(IV) tetrafluoride

3,130

0

3

F[Mo](F)(F)F

3.1.0

F[Mo](F)(F)F

2024.03.5

F[Mo](F)(F)F

20240905

[ "SHIFT=10", "UHF", "TRIPLET", "GNORM=0.02", "PM7" ]

Molybdenum(IV) tetrafluoride H=-226.5 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 42, 9, 9, 9, 9 ]

[ "Mo", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8564000129699707, 0, 0, -0.8185999989509583, 0, -1.6888999938964844, -0.7706999778747559, 1.1109999418258667, 1.2719000577926636, -0.8158000111579895, -1.6758999824523926, -0.22089999914169312 ]

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

-947.676

null

NIST

kJ/mol

null

-851.732696

kJ/mol

MOPAC_3131/PM7_reference

Molybdenum(V) pentachloride

3,131

0

2

Cl[Mo](Cl)(Cl)(Cl)Cl

3.1.0

Cl[Mo](Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Mo](Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "GNORM=0.02", "SHIFT=80", "PM7" ]

Molybdenum(V) pentachloride H=-107.5 HR=NIST

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

[ 42, 17, 17, 17, 17, 17 ]

[ "Mo", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.245699882507324, 0, 0, -0.9434999823570251, 0, -2.11929988861084, -0.9416000247001648, -2.1201000213623047, -0.0005000000237487257, -0.942300021648407, -0.0012000000569969416, 2.1196999549865723, -0.9438999891281128, 2.1191000938415527, 0.0007999999797903001 ]

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

-449.78

null

NIST

kJ/mol

null

-401.91504

kJ/mol

MOPAC_3132/PM7_reference

Molybdenum(V) pentafluoride

3,132

0

2

F[Mo](F)(F)(F)F

3.1.0

F[Mo](F)(F)(F)F

2024.03.5

F[Mo](F)(F)(F)F

20240905

[ "GNORM=0.02", "SHIFT=80", "UHF", "PM7" ]

Molybdenum(V) pentafluoride H=-296.7 HR=NIST

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

[ 42, 9, 9, 9, 9, 9 ]

[ "Mo", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8306000232696533, 0, 0, 0.3921000063419342, 0, -1.7878999710083008, -1.662500023841858, 0.00419999985024333, -0.7663999795913696, -0.7696999907493591, 1.232300043106079, 1.1212999820709229, 0.23000000417232513, -1.2367000579833984, 1.336400032043457 ]

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

-1,241.3928

null

NIST

kJ/mol

null

-1,155.604064

kJ/mol

MOPAC_3133/PM7_reference

Molybdenum(V) sulfide trifluoride

3,133

0

2

F[Mo]([S])(F)F

3.1.0

F[Mo](F)(F)[S-]

2024.03.5

F[Mo](F)(F)[S]

20240905

[ "OPEN(1,2)", "SYMMETRY", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(V) sulfide trifluoride H=-166.0 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 42, 16, 9, 9, 9 ]

[ "Mo", "S", "F", "F", "F" ]

[ 0, 0, 0, 2.137399911880493, 0, 0, -0.1679999977350235, 0, -1.8738000392913818, -0.1679999977350235, -1.6227999925613403, 0.9369000196456909, -0.1679999977350235, 1.6227999925613403, 0.9369000196456909 ]

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

-694.544

null

JANAF86

kJ/mol

null

-652.62032

kJ/mol

MOPAC_3134/PM7_reference

Molybdenum(VI) dibromide dioxide

3,134

0

1

[O][Mo](Br)(Br)[O]

3.1.0

[O-][Mo]([O-])(Br)Br

2024.03.5

[O][Mo]([O])(Br)Br

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(VI) dibromide dioxide I=8.01 IR=PW91D D=1.43 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 42, 35, 8, 8, 35 ]

[ "Mo", "Br", "O", "O", "Br" ]

[ 0, 0, 0, 2.405900001525879, 0, 0, -0.44369998574256897, 0, -1.646399974822998, -0.42590001225471497, -1.5514999628067017, 0.5641000270843506, -1.5670000314712524, 1.4809000492095947, 1.0647000074386597 ]

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

null

8.01

null

PW91D

eV

null

1.43

PW91D

D

-511.627888

kJ/mol

MOPAC_3135/PM7_reference

Molybdenum(VI) dichloride dioxide

3,135

0

1

[O][Mo](Cl)(Cl)[O]

3.1.0

[O-][Mo]([O-])(Cl)Cl

2024.03.5

[O][Mo]([O])(Cl)Cl

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(VI) dichloride dioxide I=8.46 IR=PW91D D=0.86 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 42, 17, 8, 8, 17 ]

[ "Mo", "Cl", "O", "O", "Cl" ]

[ 0, 0, 0, 2.3008999824523926, 0, 0, -0.4171999990940094, 0, -1.648900032043457, -0.39309999346733093, -1.5916999578475952, 0.45210000872612, -1.6414999961853027, 1.2654999494552612, 0.9998000264167786 ]

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

null

8.46

null

PW91D

eV

null

0.86

PW91D

D

-575.496648

kJ/mol

MOPAC_3136/PM7_reference

Molybdenum(VI) difluoride dioxide

3,136

0

1

[O][Mo](F)(F)[O]

3.1.0

[O-][Mo]([O-])(F)F

2024.03.5

[O][Mo]([O])(F)F

20240905

[ "PM7" ]

Molybdenum(VI) difluoride dioxide I=8.68 IR=PW91D D=0.44 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 42, 9, 8, 8, 9 ]

[ "Mo", "F", "O", "O", "F" ]

[ 0, 0, 0, 1.8660999536514282, 0, 0, -0.3822000026702881, 0, -1.652899980545044, -0.3562000095844269, -1.617400050163269, 0.3677999973297119, -1.4407000541687012, 0.9045000076293945, 0.7670999765396118 ]

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

null

8.68

null

PW91D

eV

null

0.44

PW91D

D

-901.308912

kJ/mol

MOPAC_3137/PM7_reference

Molybdenum(VI) dioxide dibromide

3,137

0

1

[O][Mo](Br)(Br)[O]

3.1.0

[O-][Mo]([O-])(Br)Br

2024.03.5

[O][Mo]([O])(Br)Br

20240905

[ "GNORM=0.02", "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(VI) dioxide dibromide H=-124.5 HR=DUMMY

[ 1, 2, 3, 4, 5 ]

[ 42, 8, 8, 35, 35 ]

[ "Mo", "O", "O", "Br", "Br" ]

[ 0, 0, 0, 1.7051000595092773, 0, 0, -0.43309998512268066, 0, -1.6491999626159668, -0.6133000254631042, -2.184499979019165, 0.795199990272522, -0.6147000193595886, 2.1835999488830566, 0.796999990940094 ]

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

-520.908

null

DUMMY

kJ/mol

null

-511.64044

kJ/mol

MOPAC_3138/PM7_reference

Molybdenum(VI) dioxide dichloride

3,138

0

1

[O][Mo](Cl)(Cl)[O]

3.1.0

[O-][Mo]([O-])(Cl)Cl

2024.03.5

[O][Mo]([O])(Cl)Cl

20240905

[ "GNORM=0.02", "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(VI) dioxide dichloride H=-151.3 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 42, 8, 8, 17, 17 ]

[ "Mo", "O", "O", "Cl", "Cl" ]

[ 0, 0, 0, 1.7005000114440918, 0, 0, -0.3434000015258789, 0, -1.6655000448226929, -0.5508000254631042, -2.129300117492676, 0.6761000156402588, -0.5519000291824341, 2.128700017929077, 0.677299976348877 ]

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

-633.0392

null

NIST

kJ/mol

null

-575.521752

kJ/mol

MOPAC_3139/PM7_reference

Molybdenum(VI) dioxide difluoride

3,139

0

1

[O][Mo](F)(F)[O]

3.1.0

[O-][Mo]([O-])(F)F

2024.03.5

[O][Mo]([O])(F)F

20240905

[ "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(VI) dioxide difluoride H=-243.0 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 42, 8, 8, 9, 9 ]

[ "Mo", "O", "O", "F", "F" ]

[ 0, 0, 0, 1.6962000131607056, 0, 0, -0.2791999876499176, 0, -1.6730999946594238, -0.40689998865127563, -1.7562999725341797, 0.4803999960422516, -0.40790000557899475, 1.7558000087738037, 0.48170000314712524 ]

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

-1,016.712

null

JANAF86

kJ/mol

null

-901.334016

kJ/mol

MOPAC_3140/PM7_reference

Molybdenum(VI) dioxide diiodide

3,140

0

1

[O][Mo](I)(I)[O]

3.1.0

[O-][Mo]([O-])(I)I

2024.03.5

[O][Mo]([O])(I)I

20240905

[ "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(VI) dioxide diiodide H=-100.4 HR=DUMMY D=1.92 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 42, 8, 8, 53, 53 ]

[ "Mo", "O", "O", "I", "I" ]

[ 0, 0, 0, 1.7064000368118286, 0, 0, -0.45719999074935913, 0, -1.6440000534057617, -0.6998000144958496, -2.427500009536743, 0.9211000204086304, -0.7014999985694885, 2.426300048828125, 0.9232000112533569 ]

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

-420.0736

null

DUMMY

kJ/mol

null

1.92

PW91D

D

-494.758

kJ/mol

MOPAC_3141/PM7_reference

Molybdenum(VI) hexachloride

3,141

0

1

Cl[Mo](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Mo](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Mo](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Molybdenum(VI) hexachloride H=-105.0 HR=NIST

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

[ 17, 42, 17, 17, 17, 17, 17 ]

[ "Cl", "Mo", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2583000659942627, 0, 0, 2.2583000659942627, 0, 2.2583000659942627, 4.516600131988525, 0, 0, 2.2583000659942627, 0, -2.2583000659942627, 2.2583000659942627, -2.2583000659942627, 0, 2.2583000659942627, 2.2583000659942627, 0 ]

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

-439.32

null

NIST

kJ/mol

null

-555.622648

kJ/mol

MOPAC_3142/PM7_reference

Molybdenum(VI) hexafluoride

3,142

0

1

F[Mo](F)(F)(F)(F)F

3.1.0

F[Mo](F)(F)(F)(F)F

2024.03.5

F[Mo](F)(F)(F)(F)F

20240905

[ "SYMMETRY", "PULAY", "SHIFT=80", "PM7" ]

Molybdenum(VI) hexafluoride H=-372.3 HR=NIST S=83.77 CP=28.82

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

[ 9, 42, 9, 9, 9, 9, 9 ]

[ "F", "Mo", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8041000366210938, 0, 0, 1.8041000366210938, 0, 1.8041000366210938, 3.608299970626831, 0, 0, 1.8041000366210938, 0, -1.8041000366210938, 1.8041000366210938, -1.8041000366210938, 0, 1.8041000366210938, 1.8041000366210938, 0 ]

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

-1,557.7032

null

NIST

kJ/mol

null

350.49368

J/mol/K

120.58288

J/mol/K

null

-1,484.851392

kJ/mol

MOPAC_3143/PM7_reference

Molybdenum(VI) oxide tetrachloride

3,143

0

1

[O][Mo](Cl)(Cl)(Cl)Cl

3.1.0

[O-][Mo](Cl)(Cl)(Cl)Cl

2024.03.5

[O][Mo](Cl)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(VI) oxide tetrachloride H=-141.0 HR=NIST

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

[ 42, 8, 17, 17, 17, 17 ]

[ "Mo", "O", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.6881999969482422, 0, 0, -0.47350001335144043, 0, -2.2295000553131104, -0.47350001335144043, -2.2295000553131104, 0, -0.47350001335144043, 0, 2.2295000553131104, -0.47350001335144043, 2.2295000553131104, 0 ]

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

-589.944

null

NIST

kJ/mol

null

-586.207688

kJ/mol

MOPAC_3144/PM7_reference

Molybdenum(VI) oxide tetrafluoride

3,144

0

1

[O][Mo](F)(F)(F)F

3.1.0

[O-][Mo](F)(F)(F)F

2024.03.5

[O][Mo](F)(F)(F)F

20240905

[ "SYMMETRY", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(VI) oxide tetrafluoride H=-300.0 HR=NIST

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

[ 42, 8, 9, 9, 9, 9 ]

[ "Mo", "O", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.6770999431610107, 0, 0, -0.2621000111103058, 0, -1.8102999925613403, -0.2621000111103058, -1.8102999925613403, 0, -0.2621000111103058, 0, 1.8102999925613403, -0.2621000111103058, 1.8102999925613403, 0 ]

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

-1,255.2

null

NIST

kJ/mol

null

-1,230.752888

kJ/mol

MOPAC_3145/PM7_reference

Molybdenum(VI) sulfide tetrafluoride

3,145

0

1

F[Mo]([S])(F)(F)F

3.1.0

F[Mo](F)(F)(F)[S-]

2024.03.5

F[Mo](F)(F)(F)[S]

20240905

[ "SYMMETRY", "GNORM=0.02", "PULAY", "PM7" ]

Molybdenum(VI) sulfide tetrafluoride H=-232.0 HR=JANAF86

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

[ 42, 16, 9, 9, 9, 9 ]

[ "Mo", "S", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.1166000366210938, 0, 0, -0.2745000123977661, 0, -1.823099970817566, -0.2745000123977661, -1.823099970817566, 0, -0.2745000123977661, 0, 1.823099970817566, -0.2745000123977661, 1.823099970817566, 0 ]

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

-970.688

null

JANAF86

kJ/mol

null

-1,024.837328

kJ/mol

MOPAC_3146/PM7_reference

Molybdenum(VI) oxide

3,146

0

1

[O][Mo]([O])[O]

3.1.0

[O-][Mo]([O-])[O-]

2024.03.5

[O][Mo]([O])[O]

20240905

[ "PM7" ]

Molybdenum(VI) oxide H=-82.8 HR=NIST

[ 1, 2, 3, 4 ]

[ 8, 42, 8, 8 ]

[ "O", "Mo", "O", "O" ]

[ 0, 0, 0, 1.7203999757766724, 0, 0, 2.040299892425537, 0, 1.690500020980835, 2.0380001068115234, -1.6471999883651733, -0.38269999623298645 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-346.4352

null

NIST

kJ/mol

null

-445.315672

kJ/mol

MOPAC_3147/PM7_reference

Molybdenum, atom

3,147

0

7

[Mo]

3.1.0

[Mo]

2024.03.5

[Mo]

20240905

[ "OPEN(6,6)", "SEPTET", "PM7" ]

Molybdenum, atom H=157.3 HR=NIST

[ 1 ]

[ 42 ]

[ "Mo" ]

[ 0, 0, 0 ]

[]

658.1432

null

NIST

kJ/mol

null

658.1432

kJ/mol

MOPAC_3148/PM7_reference

Molybdenum, cation

3,148

1

6

[Mo+]

3.1.0

[Mo]

2024.03.5

[Mo]

20240905

[ "OPEN(5,6)", "SEXTET", "CHARGE=1", "PM7" ]

Molybdenum, cation H=320.4 HR=NIST

[ 1 ]

[ 42 ]

[ "Mo" ]

[ 0, 0, 0 ]

[]

1,340.5536

null

NIST

kJ/mol

null

1,208.623712

kJ/mol

MOPAC_3149/PM7_reference

Molybdenum, dication

3,149

2

5

[Mo+2]

3.1.0

[Mo]

2024.03.5

[Mo]

20240905

[ "OPEN(4,6)", "QUINTET", "CHARGE=2", "PM7" ]

Molybdenum, dication H=691.9 HR=NIST

[ 1 ]

[ 42 ]

[ "Mo" ]

[ 0, 0, 0 ]

[]

2,894.9096

null

NIST

kJ/mol

null

3,013.413032

kJ/mol

MOPAC_3150/PM7_reference

Molybdic acid (H2MoO4)

3,150

0

1

[O][Mo](O)(O)[O]

3.1.0

[O-][Mo]([O-])(O)O

2024.03.5

O[Mo](O)([O])[O]

20240905

[ "PULAY", "PM7" ]

Molybdic acid (H2MoO4) H=-203.4 HR=NIST

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

[ 42, 8, 8, 8, 8, 1, 1 ]

[ "Mo", "O", "O", "O", "O", "H", "H" ]

[ 0, 0, 0, 1.8427000045776367, 0, 0, -1.1424000263214111, 0, -1.4456000328063965, -0.4797999858856201, 1.3107999563217163, 0.9883999824523926, -0.47589999437332153, -1.3167999982833862, 0.9818999767303467, 2.7583000659942627, -0.01810000091791153, 0.002099999925121665, -1.711300015449524, -0.015799999237060547, -2.163100004196167 ]

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

-851.0256

null

NIST

kJ/mol

null

-917.835712

kJ/mol

MOPAC_3151/PM7_reference

N,N'-Bis(m-methoxyphenyl) terephthalamide

3,151

0

1

COc1cccc(c1)NC(=O)c1ccc(cc1)C(=O)Nc1cccc(c1)OC

3.1.0

COc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2)c1

2024.03.5

COC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC

20240905

[ "PM7" ]

N,N'-Bis(m-methoxyphenyl) terephthalamide H=-81.3 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 8, 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", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3933000564575195, 0, 0, 2.0757999420166016, 0, 1.2148000001907349, 1.3509999513626099, 0.0020000000949949026, 2.4047999382019043, -0.04230000078678131, -0.0020000000949949026, 2.4047000408172607, -0.7247999906539917, -0.0010999999940395355, 1.1899000406265259, -0.7315000295639038, 0.05050000175833702, -1.3021999597549438, 2.083400011062622, -0.0333000011742115, 3.706899881362915, -1.038599967956543, 1.0852999687194824, -1.8414000272750854, 2.4026999473571777, -1.0591000318527222, 4.255300045013428, -1.0187000036239624, -1.2099000215530396, -1.8229999542236328, 2.356800079345703, 1.2359000444412231, 4.216300010681152, 3.035399913787842, 1.5124000310897827, 5.424799919128418, 3.200900077819824, 2.875699996948242, 5.745800018310547, 3.8635001182556152, 3.1977999210357666, 6.925000190734863, 4.3643999099731445, 2.210900068283081, 7.791999816894531, 4.1855998039245605, 0.880299985408783, 7.44890022277832, 3.5257999897003174, 0.5169000029563904, 6.272900104522705, -1.6974999904632568, -1.4665000438690186, -3.034899950027466, -2.1802000999450684, -0.4528999924659729, -3.8754000663757324, -2.837899923324585, -0.7957000136375427, -5.051700115203857, -3.0297000408172607, -2.126300096511841, -5.417300224304199, -2.5425000190734863, -3.1208999156951904, -4.567299842834473, -1.8759000301361084, -2.815500020980835, -3.3756000995635986, -2.6458001136779785, -4.459199905395508, -4.777599811553955, -3.3157999515533447, -4.883299827575684, -5.9567999839782715, 4.10230016708374, 4.456900119781494, 7.372300148010254, 3.6382999420166016, 5.536600112915039, 6.574100017547607, 1.9455000162124634, 0.006500000134110451, -0.9406999945640564, 3.1663999557495117, -0.007499999832361937, 1.232699990272522, -0.5945000052452087, -0.011699999682605267, 3.345400094985962, -1.815500020980835, 0.004800000227987766, 1.1721999645233154, -0.7174000144004822, -2.02839994430542, -1.295699954032898, 2.0464999675750732, 2.0439000129699707, 3.6805999279022217, 2.8203999996185303, 3.6454999446868896, 5.0879998207092285, 4.876100063323975, 2.5028998851776123, 8.70359992980957, 4.566400051116943, 0.09650000184774399, 8.107199668884277, 3.4040000438690186, -0.5401999950408936, 6.0355000495910645, -2.048099994659424, 0.5992000102996826, -3.6214001178741455, -3.211699962615967, -0.0032999999821186066, -5.703000068664551, -3.5436999797821045, -2.368000030517578, -6.338600158691406, -1.514299988746643, -3.6222000122070312, -2.7464001178741455, -3.267199993133545, -5.977499961853027, -5.868500232696533, -2.782099962234497, -4.546800136566162, -6.85099983215332, -4.3566999435424805, -4.545400142669678, -5.9593000411987305, 3.9609999656677246, 6.410099983215332, 7.157899856567383, 2.5476999282836914, 5.517499923706055, 6.486100196838379, 4.121500015258789, 5.533599853515625, 5.592299938201904 ]

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

-340.1592

null

NIST

kJ/mol

null

-363.890848

kJ/mol

MOPAC_3152/PM7_reference

N,N'-Bis(o-methoxyphenyl) terephthalamide

3,152

0

1

COc1ccccc1NC(=O)c1ccc(cc1)C(=O)Nc1ccccc1OC

3.1.0

COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1

2024.03.5

COC1=C(C=CC=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3)OC

20240905

[ "INT", "PM7" ]

N,N'-Bis(o-methoxyphenyl) terephthalamide H=-74.2 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 8, 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", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3940000534057617, 0, 0, 2.077899932861328, 0, 1.2135000228881836, 1.3554999828338623, -0.004000000189989805, 2.405400037765503, -0.03799999877810478, -0.00989999994635582, 2.406599998474121, -0.7218000292778015, -0.00019999999494757503, 1.1926000118255615, -0.7580999732017517, 0.042500000447034836, -1.2853000164031982, 2.074399948120117, -0.03830000013113022, 3.714099884033203, -1.538599967956543, 0.9262999892234802, -1.5565999746322632, 2.0622000694274902, -0.9991999864578247, 4.448200225830078, -0.5044999718666077, -1.032099962234497, -2.127700090408325, 2.74429988861084, 1.1418999433517456, 4.009200096130371, 3.520699977874756, 1.3676999807357788, 5.166800022125244, 4.2540998458862305, 2.585700035095215, 5.239799976348877, 5.030799865722656, 2.8949999809265137, 6.344900131225586, 5.097300052642822, 1.9869999885559082, 7.405799865722656, 4.3907999992370605, 0.7936999797821045, 7.349599838256836, 3.6033999919891357, 0.48089998960494995, 6.238500118255615, -1.052899956703186, -1.1900999546051025, -3.4195001125335693, -2.125499963760376, -0.4458000063896179, -3.906599998474121, -2.6131999492645264, -0.678600013256073, -5.195099830627441, -2.044100046157837, -1.6520999670028687, -6.004300117492676, -0.9695000052452087, -2.415299892425537, -5.538300037384033, -0.4796000123023987, -2.1826999187469482, -4.263000011444092, 0.5773000121116638, -2.830699920654297, -3.6907999515533447, 1.079800009727478, -3.972599983215332, -4.36870002746582, 4.122200012207031, 3.3620998859405518, 4.1244001388549805, 4.6350998878479, 4.684199810028076, 4.1915998458862305, 1.9474999904632568, 0.011599999852478504, -0.939300000667572, 3.168100118637085, -0.003700000001117587, 1.228600025177002, -0.5871000289916992, -0.02500000037252903, 3.3492000102996826, -1.813099980354309, 0.013299999758601189, 1.1723999977111816, 0.16869999468326569, -1.7412999868392944, -1.8424999713897705, 2.7077999114990234, 1.912500023841858, 3.3434998989105225, 5.589799880981445, 3.823699951171875, 6.398499965667725, 5.707499980926514, 2.222899913787842, 8.275500297546387, 4.444200038909912, 0.08789999783039093, 8.17710018157959, 3.0541000366210938, -0.46549999713897705, 6.223199844360352, -2.5952000617980957, 0.32510000467300415, -3.2880001068115234, -3.4502999782562256, -0.08569999784231186, -5.560200214385986, -2.4307000637054443, -1.8271000385284424, -7.006400108337402, -0.531000018119812, -3.171999931335449, -6.1809000968933105, 1.854200005531311, -4.329400062561035, -3.675299882888794, 1.524999976158142, -3.687999963760376, -5.327400207519531, 0.29899999499320984, -4.728700160980225, -4.497300148010254, 5.72599983215332, 4.671000003814697, 4.281199932098389, 4.171599864959717, 5.245200157165527, 5.009099960327148, 4.333700180053711, 5.097099781036377, 3.2186999320983887 ]

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

-310.4528

null

NIST

kJ/mol

null

-346.941464

kJ/mol

MOPAC_3153/PM7_reference

N,N'-Bis(p-methoxyphenyl) terephthalamide

3,153

0

1

COc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)OC

3.1.0

COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1

2024.03.5

COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)OC

20240905

[ "PM7" ]

N,N'-Bis(p-methoxyphenyl) terephthalamide H=-76.6 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 8, 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", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3933000564575195, 0, 0, 2.075900077819824, 0, 1.2146999835968018, 1.3515000343322754, 0.0006000000284984708, 2.4049999713897705, -0.04179999977350235, -0.004800000227987766, 2.404900074005127, -0.7243000268936157, -0.001500000013038516, 1.1900999546051025, -0.7286999821662903, 0.0478999987244606, -1.3041000366210938, 2.077899932861328, -0.03669999912381172, 3.7107999324798584, -0.9750999808311462, 1.0836000442504883, -1.8768999576568604, 2.246000051498413, -1.055899977684021, 4.338200092315674, -1.0888999700546265, -1.2036000490188599, -1.7842999696731567, 2.5329999923706055, 1.2085000276565552, 4.1244001388549805, 3.253499984741211, 1.467900037765503, 5.317599773406982, 3.5754001140594482, 2.806999921798706, 5.586100101470947, 4.287799835205078, 3.1424999237060547, 6.734000205993652, 4.6732001304626465, 2.1285998821258545, 7.608099937438965, 4.35699987411499, 0.7849000096321106, 7.352700233459473, 3.6484999656677246, 0.4562999904155731, 6.208600044250488, -1.781000018119812, -1.4502999782562256, -2.996999979019165, -2.2462000846862793, -0.43230000138282776, -3.833899974822998, -2.9233999252319336, -0.7512000203132629, -5.009500026702881, -3.1296000480651855, -2.0885000228881836, -5.336299896240234, -2.6691999435424805, -3.123300075531006, -4.505199909210205, -1.9970999956130981, -2.801100015640259, -3.339600086212158, -3.771399974822998, -2.5501999855041504, -6.444900035858154, -4.268899917602539, -1.5777000188827515, -7.35260009765625, 5.371300220489502, 2.296099901199341, 8.76509952545166, 5.735099792480469, 3.6238999366760254, 9.113300323486328, 1.944700002670288, 0.008100000210106373, -0.941100001335144, 3.166300058364868, -0.0066999997943639755, 1.2317999601364136, -0.5931000113487244, -0.016699999570846558, 3.3461999893188477, -1.8148000240325928, 0.00559999980032444, 1.1726000308990479, -0.8295999765396118, -2.0243000984191895, -1.243399977684021, 2.328000068664551, 2.016700029373169, 3.5429999828338623, 3.2713000774383545, 3.5961999893188477, 4.901500225067139, 4.5304999351501465, 4.18179988861084, 6.929999828338623, 4.671999931335449, 0.01600000075995922, 8.056599617004395, 3.403700113296509, -0.592199981212616, 6.01230001449585, -2.088099956512451, 0.6207000017166138, -3.583199977874756, -3.2788000106811523, 0.04989999905228615, -5.6508002281188965, -2.846400022506714, -4.158699989318848, -4.788599967956543, -1.6358000040054321, -3.5973000526428223, -2.6907999515533447, -4.7230000495910645, -2.2018001079559326, -8.134300231933594, -3.454400062561035, -0.9771000146865845, -7.769199848175049, -5.028600215911865, -0.949999988079071, -6.8765997886657715, 6.274899959564209, 3.474900007247925, 10.058699607849121, 4.8480000495910645, 4.243899822235107, 9.274200439453125, 6.398499965667725, 4.059700012207031, 8.360099792480469 ]

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

-320.4944

null

NIST

kJ/mol

null

-346.569088

kJ/mol

MOPAC_3154/PM7_reference

N,N'-Difluorobenzylamine

3,154

0

1

FN(Cc1ccccc1)F

3.1.0

FN(F)Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)N(F)F

20240905

[ "PM7" ]

N,N'-Difluorobenzylamine H=1.79 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 7, 9, 9, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.07750000059604645, -0.04910000041127205, 0.01600000075995922, 1.4577000141143799, 0.021299999207258224, 0.2053000032901764, 2.098900079727173, 1.2578999996185303, 0.1615000069141388, 1.3651000261306763, 2.419300079345703, -0.0738999992609024, -0.014499999582767487, 2.347100019454956, -0.26089999079704285, -0.659500002861023, 1.1140999794006348, -0.21480000019073486, -0.6270999908447266, -1.3770999908447266, 0.05719999969005585, -1.2235000133514404, -1.6298999786376953, -1.2864999771118164, -1.712399959564209, -2.9200000762939453, -1.2877000570297241, -0.18809999525547028, -1.788100004196167, -2.180500030517578, 2.038300037384033, -0.8822000026702881, 0.3815000057220459, 3.1758999824523926, 1.3151999711990356, 0.30720001459121704, 1.868499994277954, 3.3833000659942627, -0.11500000208616257, -0.5874000191688538, 3.253999948501587, -0.44530001282691956, -1.7359999418258667, 1.0526000261306763, -0.3732999861240387, -1.4759999513626099, -1.3398000001907349, 0.786899983882904, 0.048500001430511475, -2.185800075531006, 0.41819998621940613 ]

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

7.48936

null

NIST

kJ/mol

null

42.53036

kJ/mol

MOPAC_3155/PM7_reference

N,N,4-Trimethyl benzamide

3,155

0

1

Cc1ccc(cc1)C(=O)N(C)C

3.1.0

Cc1ccc(C(=O)N(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

N,N,4-Trimethyl benzamide H=-26.9 HR=NIST

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

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

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

[ 0.00279999990016222, 0.008500000461935997, 0.016100000590085983, 1.0724999904632568, 0.3481999933719635, 0.8434000015258789, 1.7164000272750854, 1.56850004196167, 0.6672000288963318, 1.2884000539779663, 2.4507999420166016, -0.3305000066757202, 0.20020000636577606, 2.1120998859405518, -1.138100028038025, -0.446399986743927, 0.8903999924659729, -0.9635000228881836, -0.6952000260353088, -1.2913999557495117, 0.22020000219345093, -1.642799973487854, -1.419100046157837, 0.9724000096321106, -0.21439999341964722, -2.371999979019165, -0.48410001397132874, 0.9086999893188477, -2.261399984359741, -1.4111000299453735, -0.8284000158309937, -3.6886000633239746, -0.33180001378059387, 2.0013999938964844, 3.746500015258789, -0.5196999907493591, 1.3950999975204468, -0.33649998903274536, 1.6273000240325928, 2.5522000789642334, 1.8388999700546265, 1.30840003490448, -0.14820000529289246, 2.8024001121520996, -1.9032000303268433, -1.3036999702453613, 0.6295999884605408, -1.5842000246047974, 0.6801999807357788, -1.5473999977111816, -2.2235000133514404, 1.8167999982833862, -1.908400058746338, -0.8888999819755554, 1.1414999961853027, -3.2348999977111816, -1.8727999925613403, -1.6727999448776245, -3.641700029373169, 0.3873000144958496, -1.2269999980926514, -4.050300121307373, -1.2943999767303467, -0.09740000218153, -4.418600082397461, 0.05570000037550926, 1.5861999988555908, 4.347700119018555, -1.3391000032424927, 1.9537999629974365, 4.366300106048584, 0.38839998841285706, 3.0660998821258545, 3.5871999263763428, -0.7462999820709229 ]

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

-112.5496

null

NIST

kJ/mol

null

-122.561912

kJ/mol

MOPAC_3156/PM7_reference

N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine

3,156

0

1

FN(C1(CCCCC1)N(F)F)F

3.1.0

FN(F)C1(N(F)F)CCCCC1

2024.03.5

C1CCC(CC1)(N(F)F)N(F)F

20240905

[ "PM7" ]

N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine H=-41.6 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, 7, 7, 9, 9, 9, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5324000120162964, 0, 0, 2.0736000537872314, 0, 1.434399962425232, 1.5434000492095947, 1.2132999897003174, 2.205899953842163, 0.009399999864399433, 1.2285000085830688, 2.2177999019622803, -0.5479999780654907, 1.2252000570297241, 0.7764000296592712, -0.06300000101327896, 2.4688000679016113, 0.08079999685287476, -2.0557000637054443, 1.1576999425888062, 0.675000011920929, -2.5922999382019043, 2.174799919128418, 1.4280999898910522, -2.504699945449829, 0.08449999988079071, 1.4062999486923218, -0.6650999784469604, 2.563699960708618, -1.1511000394821167, -0.6272000074386597, 3.569000005722046, 0.6834999918937683, -0.3659000098705292, -0.9351000189781189, 0.46880000829696655, -0.3878999948501587, -0.01860000006854534, -1.0374000072479248, 1.9169000387191772, 0.8842999935150146, -0.5479000210762024, 1.906999945640564, -0.8819000124931335, -0.5526000261306763, 3.1798999309539795, 0.016200000420212746, 1.419700026512146, 1.7914999723434448, -0.9363999962806702, 1.9500999450683594, 1.9311000108718872, 2.148099899291992, 1.7515000104904175, 1.9254000186920166, 1.2031999826431274, 3.2444000244140625, -0.3513000011444092, 2.097599983215332, 2.7994000911712646, -0.3564999997615814, 0.33500000834465027, 2.7623000144958496 ]

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

-174.0544

null

NIST

kJ/mol

null

-144.381472

kJ/mol

MOPAC_3157/PM7_reference

N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane

3,157

0

1

CC(CC(N(F)F)CN(F)F)C

3.1.0

CC(C)CC(CN(F)F)N(F)F

2024.03.5

CC(C)CC(CN(F)F)N(F)F

20240905

[ "PM7" ]

N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane H=-52.8 HR=NIST

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

[ 6, 6, 6, 7, 6, 7, 9, 9, 9, 9, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.006800000090152025, 0.13369999825954437, -0.019300000742077827, 1.5461000204086304, 0.07689999788999557, 0.02889999933540821, 2.1733999252319336, 1.4799000024795532, 0.1574999988079071, 3.650599956512451, 1.312600016593933, -0.05480000004172325, 1.9740999937057495, 2.0292000770568848, 1.5889999866485596, 1.6886999607086182, 3.4735000133514404, 1.7436000108718872, 2.5813000202178955, 4.19189977645874, 0.9818000197410583, 0.5299000144004822, 3.7692999839782715, 1.05649995803833, 4.231400012969971, 2.56030011177063, -0.0015999999595806003, 3.8629000186920166, 1.0464999675750732, -1.3898999691009521, -0.4796999990940094, 0.732699990272522, -1.3428000211715698, -0.5479999780654907, -1.2862999439239502, 0.147599995136261, -0.3736000061035156, 0.7638999819755554, 0.8205999732017517, 1.9093999862670898, -0.4383000135421753, -0.8830000162124634, 1.8854999542236328, -0.5637000203132629, 0.866599977016449, 1.7030999660491943, 2.1577000617980957, -0.6019999980926514, 2.87280011177063, 1.815000057220459, 2.2265000343322754, 1.1409000158309937, 1.4811999797821045, 2.0985000133514404, -1.5741000175476074, 0.7071999907493591, -1.4082000255584717, -0.09080000221729279, 0.17970000207424164, -2.205399990081787, -0.17810000479221344, 1.7793999910354614, -1.4557000398635864, -1.6438000202178955, -1.2890000343322754, 0.12380000203847885, -0.2409999966621399, -1.7308000326156616, 1.1002999544143677, -0.20489999651908875, -1.9501999616622925, -0.6539999842643738 ]

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

-220.9152

null

NIST

kJ/mol

null

-200.0998

kJ/mol

MOPAC_3158/PM7_reference

N,N-(Dimethyl)thiobenzamide

3,158

0

1

CN(C(=S)c1ccccc1)C

3.1.0

CN(C)C(=S)c1ccccc1

2024.03.5

CN(C)C(=S)C1=CC=CC=C1

20240905

[ "PM7" ]

N,N-(Dimethyl)thiobenzamide H=32.53 HR=NIST

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

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

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

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.092099905014038, 0, 1.205199956893921, 1.386199951171875, -0.004000000189989805, 2.4100000858306885, -0.00989999994635582, 0.003000000026077032, 2.4144999980926514, -0.7008000016212463, 0.00279999990016222, 1.205199956893921, 2.1238999366760254, 0.04129999876022339, 3.690200090408325, 2.4191999435424805, 1.5353000164031982, 4.363399982452393, 2.5102999210357666, -1.113700032234192, 4.255799770355225, 2.26990008354187, -2.4212000370025635, 3.6419999599456787, 3.275399923324585, -1.1359000205993652, 5.50540018081665, -0.5426999926567078, 0.0032999999821186066, -0.9435999989509583, 1.9397000074386597, 0.007600000128149986, -0.9420999884605408, 3.1812000274658203, 0.01860000006854534, 1.208899974822998, -0.5547000169754028, 0.02370000071823597, 3.358099937438965, -1.7894999980926514, 0.012900000438094139, 1.2032999992370605, 1.5408999919891357, -2.3640999794006348, 2.8127999305725098, 3.2090001106262207, -2.839400053024292, 3.235300064086914, 1.8588000535964966, -3.128000020980835, 4.385700225830078, 4.203999996185303, -0.5354999899864197, 5.415999889373779, 2.680999994277954, -0.7032999992370605, 6.336100101470947, 3.5587000846862793, -2.162600040435791, 5.783699989318848 ]

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

136.10552

null

NIST

kJ/mol

null

162.979352

kJ/mol

MOPAC_3159/PM7_reference

N,N-Diethyl acetamide

3,159

0

1

CCN(C(=O)C)CC

3.1.0

CCN(CC)C(C)=O

2024.03.5

CCN(CC)C(=O)C

20240905

[ "PM7" ]

N,N-Diethyl acetamide H=-68.64 HR=NIST

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

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

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

[ -0.0430000014603138, 0.007899999618530273, 0.024399999529123306, 1.051300048828125, -0.04019999876618385, 0.8791999816894531, 1.7834999561309814, 1.236199975013733, 1.1930999755859375, -0.7505999803543091, 1.2568999528884888, -0.26589998602867126, -1.6066999435424805, 1.7649999856948853, 0.9020000100135803, -0.7623000144958496, -1.2523000240325928, -0.22679999470710754, -1.6477999687194824, -1.6943999528884888, 0.9435999989509583, 1.4426000118255615, -1.1165000200271606, 1.288699984550476, 2.1410999298095703, 1.7360999584197998, 0.28360000252723694, 1.1653000116348267, 1.944000005722046, 1.7568999528884888, 2.6682000160217285, 1.0091999769210815, 1.812000036239624, -0.006099999882280827, 2.0334999561309814, -0.5577999949455261, -1.3940000534057617, 1.1009000539779663, -1.1629999876022339, -2.3975000381469727, 1.051300048828125, 1.1606999635696411, -1.0104999542236328, 1.9229999780654907, 1.8071999549865723, -2.0899999141693115, 2.7147998809814453, 0.6491000056266785, -1.3654999732971191, -1.1419999599456787, -1.153499960899353, 0.0034000000450760126, -2.044100046157837, -0.42890000343322754, -1.0508999824523926, -1.7927000522613525, 1.8623000383377075, -2.454900026321411, -0.9848999977111816, 1.1426000595092773, -2.0994999408721924, -2.672100067138672, 0.7437999844551086 ]

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

-287.18976

null

NIST

kJ/mol

null

-286.411536

kJ/mol

MOPAC_3160/PM7_reference

N,N-Diethyl aniline

3,160

0

1

CCN(c1ccccc1)CC

3.1.0

CCN(CC)c1ccccc1

2024.03.5

CCN(CC)C1=CC=CC=C1

20240905

[ "PM7" ]

N,N-Diethyl aniline H=14.8 HR=NIST

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

[ 7, 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 ]

[ "N", "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" ]

[ -0.013100000098347664, 0.006899999920278788, -0.1046999990940094, 0.019999999552965164, 1.4776999950408936, -0.17419999837875366, -0.11569999903440475, 2.0597000122070312, -1.5865000486373901, -1.3669999837875366, -0.5728999972343445, -0.09059999883174896, -2.0085999965667725, -0.7682999968528748, -1.4700000286102295, 1.0270999670028687, -0.7164999842643738, -0.7017999887466431, 0.9139999747276306, -2.108099937438965, -0.910099983215332, 1.989799976348877, -2.833699941635132, -1.4050999879837036, 3.197499990463257, -2.20770001411438, -1.7063000202178955, 3.322499990463257, -0.8367000222206116, -1.4940999746322632, 2.257999897003174, -0.09309999644756317, -1.0020999908447266, -0.7900000214576721, 1.874899983406067, 0.4790000021457672, 0.9742000102996826, 1.822100043296814, 0.2921999990940094, 0.6075000166893005, 1.6089999675750732, -2.2785000801086426, -1.111799955368042, 1.8833999633789062, -2.0048999786376953, 0.055799998342990875, 3.141200065612793, -1.5836000442504883, -1.3149000406265259, -1.54830002784729, 0.4487000107765198, -2.0172998905181885, 0.08049999922513962, 0.5356000065803528, -2.2360000610351562, 0.1881999969482422, -1.9515000581741333, -1.3486000299453735, -1.3233000040054321, -2.1486001014709473, -2.9460999965667725, -1.329300045967102, -1.3897000551223755, -0.009100000374019146, -2.629300117492676, -0.6779000163078308, 1.8848999738693237, -3.9072999954223633, -1.5601999759674072, 4.029900074005127, -2.7806999683380127, -2.0994999408721924, 4.265200138092041, -0.33730000257492065, -1.718000054359436, 2.3912999629974365, 0.972100019454956, -0.8446999788284302 ]

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

61.9232

null

NIST

kJ/mol

null

39.045088

kJ/mol

MOPAC_3161/PM7_reference

N,N-Diethyl-hydroxylamine

3,161

0

1

CCN(CC)O

3.1.0

CCN(O)CC

2024.03.5

CCN(CC)O

20240905

[ "PM7" ]

N,N-Diethyl-hydroxylamine H=-29.1 HR=NIST

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

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

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

[ 0.006599999964237213, 0.023800000548362732, -0.09099999815225601, 1.4911999702453613, 0.01590000092983246, 0.01640000008046627, -0.5282999873161316, 1.406000018119812, 0.04569999873638153, -0.2630999982357025, -0.34130001068115234, -1.4417999982833862, -0.8222000002861023, -1.156499981880188, -1.3317999839782715, 1.9815000295639038, -1.4349000453948975, 0.00989999994635582, 1.9764000177383423, 0.585099995136261, -0.8051000237464905, 1.766800045967102, 0.5069000124931335, 0.9743000268936157, -0.17489999532699585, 2.078399896621704, -0.7649000287055969, -2.0587000846862793, 1.3494999408721924, 0.04910000041127205, -0.16019999980926514, 1.8163000345230103, 1.0104999542236328, 1.4779000282287598, -2.025099992752075, 0.7857000231742859, 1.771299958229065, -1.9153000116348267, -0.9537000060081482, 3.0599000453948975, -1.489400029182434, 0.1876000016927719, -2.424999952316284, 0.6747000217437744, 0.8321999907493591, -2.439199924468994, 0.9758999943733215, -0.909600019454956, -2.4916999340057373, 2.339400053024292, 0.22220000624656677 ]

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

-121.7544

null

NIST

kJ/mol

null

-146.925344

kJ/mol

MOPAC_3162/PM7_reference

N,N-Diethylaminoacetone

3,162

0

1

CCN(CC(=O)C)CC

3.1.0

CCN(CC)CC(C)=O

2024.03.5

CCN(CC)CC(=O)C

20240905

[ "PM7" ]

N,N-Diethylaminoacetone H=-55.76 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, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.9366000294685364, 0.4458000063896179, -0.3441999852657318, 1.229099988937378, -0.7900000214576721, -1.128999948501587, 1.034500002861023, -0.8648999929428101, -2.317199945449829, 1.7479000091552734, -2.0206000804901123, -0.3804999887943268, 2.7395999431610107, -1.582900047302246, 0.6230000257492065, 2.6066999435424805, -2.3361001014709473, 1.8968000411987305, 3.1322999000549316, -1.465399980545044, 3.0469000339508057, 4.125400066375732, -1.6612000465393066, 0.09430000185966492, 4.341400146484375, -0.6010000109672546, -0.9908000230789185, 1.7970999479293823, 0.7138000130653381, 0.2944999933242798, 0.08449999988079071, 0.29589998722076416, 0.3310000002384186, 0.7107999920845032, 1.2996000051498413, -0.9965999722480774, 0.8723999857902527, -2.5167999267578125, 0.09319999814033508, 2.153599977493286, -2.754699945449829, -1.1119999885559082, 1.5328999757766724, -2.561500072479248, 2.079699993133545, 3.1373000144958496, -3.311300039291382, 1.8756999969482422, 4.225399971008301, -1.4297000169754028, 3.0703001022338867, 2.777400016784668, -0.4311000108718872, 2.9409000873565674, 2.786600112915039, -1.8420000076293945, 4.013700008392334, 4.82480001449585, -1.465399980545044, 0.9383000135421753, 4.373000144958496, -2.6700000762939453, -0.3012000024318695, 3.740299940109253, -0.8014000058174133, -1.8867000341415405, 4.061600208282471, 0.39559999108314514, -0.6274999976158142, 5.391300201416016, -0.5633999705314636, -1.2984000444412231 ]

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

-233.29984

null

NIST

kJ/mol

null

-239.065392

kJ/mol

MOPAC_3163/PM7_reference

N,N-diethylurea

3,163

0

1

CCN(C(=O)N)CC

3.1.0

CCN(CC)C(N)=O

2024.03.5

CCN(CC)C(=O)N

20240905

[ "PM7" ]

N,N-diethylurea H=-65.08 HR=NIST

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

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

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

[ 0, 0, 0, 1.4047000408172607, 0, 0, 2.154599905014038, 0, 1.264799952507019, 2.019399881362915, 0.7322999835014343, -1.1259000301361084, -0.6599000096321106, -0.5508999824523926, 1.1050000190734863, -0.18449999392032623, -1.1476000547409058, 1.7461999654769897, -1.6419999599456787, -0.7332000136375427, 0.9915000200271606, -0.6485000252723694, 0.41130000352859497, -0.9460999965667725, 1.975600004196167, -0.9779999852180481, 1.7697999477386475, 3.243000030517578, 0.021299999207258224, 1.0220999717712402, 1.8152999877929688, 1.1527999639511108, 2.2151999473571777, 3.0831000804901123, 0.4172999858856201, -1.198699951171875, 1.5121999979019165, 0.38940000534057617, -2.063499927520752, 1.9133000373840332, 2.256700038909912, -1.0234999656677246, 2.0669000148773193, 2.1257998943328857, 1.7782000303268433, 0.7451000213623047, 1.1827000379562378, 2.458699941635132, 2.365299940109253, 1.0609999895095825, 3.1577000617980957, 0.863099992275238, 2.565500020980835, -0.9114000201225281, 2.4742000102996826, 2.654099941253662, -0.1738000065088272, 2.2934999465942383, 2.737299919128418, -1.93149995803833 ]

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

-272.29472

null

NIST

kJ/mol

null

-269.11488

kJ/mol

MOPAC_3164/PM7_reference

N,N-Dimethyamino-2,4,6-heptatriene-7-al

3,164

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyamino-2,4,6-heptatriene-7-al H=5.17 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, 7, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.013000000268220901, 0.024399999529123306, 0.17829999327659607, 1.4078999757766724, -0.07609999924898148, -0.1746000051498413, 2.1972999572753906, 1.0964000225067139, 0.23350000381469727, 2.038100004196167, -1.3055000305175781, -0.06129999831318855, 1.4068000316619873, -2.503499984741211, 0.04050000011920929, 2.1387999057769775, -3.7435998916625977, -0.02239999920129776, 1.5353000164031982, -4.948599815368652, 0.05180000141263008, 2.277100086212158, -6.191500186920166, -0.008799999952316284, 1.6756999492645264, -7.393199920654297, -0.010400000028312206, 2.436500072479248, -8.64799976348877, -0.07530000060796738, 1.8885999917984009, -9.726799964904785, -0.10260000079870224, -0.5954999923706055, -0.6988999843597412, -0.4230000078678131, -0.20999999344348907, -0.16920000314712524, 1.2455999851226807, -0.39160001277923584, 1.0303000211715698, -0.0723000019788742, 2.285799980163574, 1.1966999769210815, 1.3279000520706177, 3.2116000652313232, 1.0434999465942383, -0.1979999989271164, 1.7252000570297241, 2.0129001140594482, -0.16349999606609344, 3.133500099182129, -1.2598999738693237, -0.16220000386238098, 0.33070001006126404, -2.578000068664551, 0.16369999945163727, 3.2239999771118164, -3.668100118637085, -0.13490000367164612, 0.45339998602867126, -5.029300212860107, 0.15729999542236328, 3.3673999309539795, -6.104400157928467, -0.054999999701976776, 0.5932999849319458, -7.507699966430664, 0.031599998474121094, 3.533799886703491, -8.591400146484375, -0.09669999778270721 ]

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

21.63128

null

NIST

kJ/mol

null

24.158416

kJ/mol

MOPAC_3165/PM7_reference

N,N-Dimethyl 4-methoxybenzamide

3,165

0

1

COc1ccc(cc1)C(=O)N(C)C

3.1.0

COc1ccc(C(=O)N(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl 4-methoxybenzamide H=-53.7 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 ]

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

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

[ -0.013799999840557575, 0.04600000008940697, -0.06459999829530716, 1.1333999633789062, 0.34940001368522644, 0.663100004196167, 1.8009999990463257, 1.5535000562667847, 0.4456999897956848, 1.2878999710083008, 2.439199924468994, -0.5024999976158142, 0.12370000034570694, 2.1480000019073486, -1.2352999448776245, -0.5254999995231628, 0.9456999897956848, -1.004699945449829, -0.7476999759674072, -1.2165000438690186, 0.21709999442100525, -1.5778000354766846, -1.302299976348877, 1.1033999919891357, -0.44679999351501465, -2.3199000358581543, -0.5494999885559082, 0.4875999987125397, -2.308000087738037, -1.6698999404907227, -1.1624000072479248, -3.57669997215271, -0.3321000039577484, 1.5085999965667725, -0.35370001196861267, 1.409000039100647, 2.6946001052856445, 1.785099983215332, 1.0144000053405762, -0.25130000710487366, 2.8666999340057373, -1.9593000411987305, -1.4394999742507935, 0.7020000219345093, -1.5496000051498413, -0.04809999838471413, -2.3938000202178955, -2.6326000690460205, 1.082200050354004, -1.3777999877929688, -1.694700002670288, 1.1963000297546387, -3.1519999504089355, -1.5893000364303589, -1.9460999965667725, -3.44950008392334, 0.44279998540878296, -1.6545000076293945, -3.9184000492095947, -1.2568999528884888, -0.4690000116825104, -4.360300064086914, 0.018200000748038292, 1.825600028038025, 3.6415998935699463, -0.832099974155426, 2.7376999855041504, 4.171999931335449, 0.9610999822616577, 3.8125, 3.3896000385284424, -0.2678000032901764, 2.9695000648498535, 4.067399978637695, -0.10379999876022339, 3.1760001182556152, 5.050000190734863, -0.5501000285148621 ]

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

-224.6808

null

NIST

kJ/mol

null

-250.814064

kJ/mol

MOPAC_3166/PM7_reference

N,N-dimethyl acetamide

3,166

0

1

CC(=O)N(C)C

3.1.0

CC(=O)N(C)C

2024.03.5

CC(=O)N(C)C

20240905

[ "PM7" ]

N,N-dimethyl acetamide H=0 HR=REF

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

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

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

[ 0, 0, 0, 1.503000020980835, 0, 0, 2.1612000465393066, 0, 1.0240999460220337, 2.1561999320983887, -0.006800000090152025, -1.2148000001907349, 1.4575999975204468, 0.017799999564886093, -2.4934000968933105, 3.6201000213623047, 0.009100000374019146, -1.2099000215530396, -0.3684999942779541, 0.002400000113993883, 1.0403000116348267, -0.4120999872684479, 0.8884000182151794, -0.49390000104904175, -0.41179999709129333, -0.8913000226020813, -0.48919999599456787, 4.007299900054932, -0.8743000030517578, -0.6654000282287598, 3.99180006980896, 0.9063000082969666, -0.6776999831199646, 4.031899929046631, 0.005200000014156103, -2.2283999919891357, 0.849399983882904, 0.9352999925613403, -2.5959999561309814, 0.7918000221252441, -0.8587999939918518, -2.595599889755249, 2.1663999557495117, -0.006300000008195639, -3.338399887084961 ]

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

0

null

REF

kJ/mol

null

-227.103336

kJ/mol

MOPAC_3167/PM7_reference

N,N-Dimethyl aniline

3,167

0

1

CN(c1ccccc1)C

3.1.0

CN(C)c1ccccc1

2024.03.5

CN(C)C1=CC=CC=C1

20240905

[ "PM7" ]

N,N-Dimethyl aniline H=24.02 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.01759999990463257, -0.004100000020116568, 0.03370000049471855, -1.1657999753952026, -0.785099983215332, 0.08060000091791153, -1.0809999704360962, -2.17549991607666, 0.10719999670982361, 0.17270000278949738, -2.7818000316619873, 0.08269999921321869, 1.3322999477386475, -2.0176000595092773, 0.0340999998152256, 1.2553000450134277, -0.6101999878883362, 0.0010999999940395355, 2.4138998985290527, 0.16769999265670776, -0.1889999955892563, 3.69320011138916, -0.4544999897480011, 0.19539999961853027, 2.337100028991699, 1.5809999704360962, 0.22139999270439148, -0.11509999632835388, 1.0759999752044678, 0.01119999960064888, -2.1433000564575195, -0.30300000309944153, 0.09799999743700027, -1.9814000129699707, -2.7797999382019043, 0.14630000293254852, 0.24860000610351562, -3.868799924850464, 0.10119999945163727, 2.291599988937378, -2.5232999324798584, 0.012000000104308128, 3.710599899291992, -0.8226000070571899, 1.2337000370025635, 3.900399923324585, -1.2984000444412231, -0.4876999855041504, 4.519800186157227, 0.26350000500679016, 0.06769999861717224, 1.590999960899353, 2.102299928665161, -0.40610000491142273, 2.0685999393463135, 1.7151999473571777, 1.2812000513076782, 3.3039000034332275, 2.0799999237060547, 0.03799999877810478 ]

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

100.49968

null

NIST

kJ/mol

null

97.119008

kJ/mol

MOPAC_3168/PM7_reference

N,N-Dimethyl benzamide

3,168

0

1

CN(C(=O)c1ccccc1)C

3.1.0

CN(C)C(=O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl benzamide H=-20.6 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, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.016499999910593033, -0.007600000128149986, 0.02290000021457672, 0.9587000012397766, 0.02419999986886978, 1.0190999507904053, 1.7103999853134155, 1.179800033569336, 1.2217999696731567, 1.4805999994277954, 2.2952001094818115, 0.41850000619888306, 0.49959999322891235, 2.275700092315674, -0.5703999996185303, -0.24899999797344208, 1.1167999505996704, -0.7678999900817871, 2.256200075149536, 3.544100046157837, 0.6682000160217285, 1.8882999420166016, 4.392899990081787, 1.458299994468689, 3.426800012588501, 3.705399990081787, -0.035999998450279236, 3.9030001163482666, 2.71589994430542, -0.9986000061035156, 4.260000228881836, 4.8867998123168945, 0.1768999993801117, -0.6029000282287598, -0.9110999703407288, -0.13300000131130219, 1.1291999816894531, -0.8508999943733215, 1.6434999704360962, 2.4632999897003174, 1.2168999910354614, 2.0083999633789062, 0.31200000643730164, 3.162100076675415, -1.1749000549316406, -1.0194000005722046, 1.093000054359436, -1.5362999439239502, 4.053500175476074, 1.7333999872207642, -0.5148000121116638, 3.1758999824523926, 2.5862998962402344, -1.8210999965667725, 4.86359977722168, 3.0236001014709473, -1.4434000253677368, 4.373899936676025, 5.459499835968018, -0.7591000199317932, 3.796099901199341, 5.5584001541137695, 0.9297000169754028, 5.257199764251709, 4.6006999015808105, 0.5521000027656555 ]

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

-86.1904

null

NIST

kJ/mol

null

-81.039896

kJ/mol

MOPAC_3169/PM7_reference

N,N-Dimethyl m-toluidine

3,169

0

1

Cc1cccc(c1)N(C)C

3.1.0

Cc1cccc(N(C)C)c1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl m-toluidine H=17.4 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, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.0038999998942017555, -0.002300000051036477, -0.007199999876320362, 1.4534000158309937, 0.1306000053882599, 0.16869999468326569, 2.0085999965667725, -0.9228000044822693, 1.0358999967575073, 2.196899890899658, 0.4645000100135803, -0.9789999723434448, 3.5862998962402344, 0.23489999771118164, -1.029099941253662, 4.332799911499023, 0.7053999900817871, -2.1031999588012695, 3.727799892425537, 1.398300051689148, -3.1466000080108643, 2.3478000164031982, 1.6162999868392944, -3.1147000789642334, 1.5853999853134155, 1.1492999792099, -2.0485999584198, 1.6957999467849731, 2.35509991645813, -4.236599922180176, -0.42879998683929443, 0.9891999959945679, -0.249099999666214, -0.28619998693466187, -0.7134000062942505, -0.7996000051498413, -0.47429999709129333, -0.32429999113082886, 0.9358999729156494, 2.156100034713745, -1.8841999769210815, 0.5184000134468079, 2.977799892425537, -0.585099995136261, 1.4460999965667725, 1.344099998474121, -1.0871000289916992, 1.9009000062942505, 4.090400218963623, -0.29910001158714294, -0.23160000145435333, 5.407599925994873, 0.5253999829292297, -2.126300096511841, 4.318600177764893, 1.766800045967102, -3.9781999588012695, 0.516700029373169, 1.3313000202178955, -2.047100067138672, 2.079900026321411, 3.384399890899658, -4.303999900817871, 1.8942999839782715, 1.8680000305175781, -5.202300071716309, 0.6062999963760376, 2.4247000217437744, -4.126100063323975 ]

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

72.8016

null

NIST

kJ/mol

null

55.634648

kJ/mol

MOPAC_3170/PM7_reference

N,N-Dimethyl p-toluidine

3,170

0

1

Cc1ccc(cc1)N(C)C

3.1.0

Cc1ccc(N(C)C)cc1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl p-toluidine H=16.5 HR=NIST

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

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

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

[ -0.0066999997943639755, -0.00989999994635582, -0.004800000227987766, 1.4508999586105347, 0.09210000187158585, 0.19689999520778656, 1.961400032043457, -0.9902999997138977, 1.0573999881744385, 2.217099905014038, 0.3939000070095062, -0.9498999714851379, 1.6389000415802002, 1.0853999853134155, -2.033600091934204, 2.42549991607666, 1.5198999643325806, -3.0917000770568848, 3.800100088119507, 1.2736999988555908, -3.109600067138672, 4.375100135803223, 0.573199987411499, -2.049499988555908, 3.599900007247925, 0.1315000057220459, -0.9836000204086304, 4.628499984741211, 1.7616000175476074, -4.2494001388549805, -0.40400001406669617, 0.989300012588501, -0.2596000134944916, -0.2939000129699707, -0.7206000089645386, -0.795199990272522, -0.49959999322891235, -0.31290000677108765, 0.9333000183105469, 2.070199966430664, -1.9539999961853027, 0.5364000201225281, 2.941699981689453, -0.6934000253677368, 1.472100019454956, 1.2877999544143677, -1.129699945449829, 1.9192999601364136, 0.5745999813079834, 1.2969000339508057, -2.051500082015991, 1.9622999429702759, 2.0590999126434326, -3.9173998832702637, 5.4446001052856445, 0.3668000102043152, -2.0517001152038574, 4.082300186157227, -0.40869998931884766, -0.17489999532699585, 4.269100189208984, 1.357200026512146, -5.206600189208984, 4.595399856567383, 2.8585000038146973, -4.322700023651123, 5.684599876403809, 1.4780999422073364, -4.156099796295166 ]

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

69.036

null

NIST

kJ/mol

null

60.006928

kJ/mol

MOPAC_3171/PM7_reference

N,N-Dimethyl propanamide

3,171

0

1

CCC(=O)N(C)C

3.1.0

CCC(=O)N(C)C

2024.03.5

CCC(=O)N(C)C

20240905

[ "PM7" ]

N,N-Dimethyl propanamide H=-59.79 HR=NIST

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

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

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

[ 0, 0, 0, 1.5262999534606934, 0, 0, 2.0374999046325684, 0, 1.424399971961975, 3.411600112915039, -0.05990000069141388, 1.6160999536514282, 4.355199813842773, 0.24040000140666962, 0.5411999821662903, 3.9375998973846436, 0.08969999849796295, 2.9756999015808105, 1.301300048828125, -0.015799999237060547, 2.390899896621704, -0.396699994802475, -0.8705000281333923, 0.5419999957084656, -0.3984000086784363, 0.8852999806404114, 0.5145999789237976, -0.40400001406669617, -0.01640000008046627, -1.0166000127792358, 1.906499981880188, -0.8903999924659729, -0.5411999821662903, 1.907099962234497, 0.8859000205993652, -0.545799970626831, 4.16379976272583, -0.40860000252723694, -0.3321000039577484, 4.302000045776367, 1.295199990272522, 0.21960000693798065, 5.3907999992370605, 0.03750000149011612, 0.8684999942779541, 4.314799785614014, 1.1079000234603882, 3.163800001144409, 3.1429998874664307, -0.12070000171661377, 3.7214999198913574, 4.751200199127197, -0.6362000107765198, 3.144399881362915 ]

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

-250.16136

null

NIST

kJ/mol

null

-247.433392

kJ/mol

MOPAC_3172/PM7_reference

N,N-Dimethyl-1,3-propanediamine

3,172

0

1

NCCCN(C)C

3.1.0

CN(C)CCCN

2024.03.5

CN(C)CCCN

20240905

[ "PM7" ]

N,N-Dimethyl-1,3-propanediamine H=-8.29 HR=NIST

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

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

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

[ -0.09679999947547913, 0.14350000023841858, -0.20579999685287476, 1.3666000366210938, -0.06610000133514404, -0.21439999341964722, 2.066800117492676, 1.2231999635696411, -0.02449999935925007, 1.8127000331878662, -0.7206000089645386, -1.4702999591827393, 1.5118000507354736, -2.227099895477295, -1.3788000345230103, 1.9996000528335571, -2.942699909210205, -2.647200107574463, 1.7541999816894531, -4.3983001708984375, -2.515000104904175, -0.6031000018119812, -0.8319000005722046, -0.2928999960422516, -0.4706000089645386, 0.8019000291824341, -1.0032999515533447, -0.38929998874664307, 0.5713000297546387, 0.7677000164985657, 3.1465001106262207, 1.028499960899353, 0.08810000121593475, 1.9214999675750732, 1.9478000402450562, -0.8385999798774719, 1.7239999771118164, 1.6841000318527222, 0.9168000221252441, 2.910900115966797, -0.5770000219345093, -1.5774999856948853, 1.3437999486923218, -0.28299999237060547, -2.3757998943328857, 2.009999990463257, -2.653899908065796, -0.48330000042915344, 0.43309998512268066, -2.4019999504089355, -1.2222000360488892, 1.5154999494552612, -2.5055999755859375, -3.5460000038146973, 3.0982000827789307, -2.80430006980896, -2.766400098800659, 0.8108000159263611, -4.595600128173828, -2.226900100708008, 1.9385000467300415, -4.885000228881836, -3.3757998943328857 ]

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

-34.68536

null

NIST

kJ/mol

null

-27.580928

kJ/mol

MOPAC_3173/PM7_reference

N,N-Dimethyl-1-adamantylcarboxamide

3,173

0

1

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

3.1.0

CN(C)C(=O)C1C2CC3CC(C2)CC1C3

2024.03.5

CN(C)C(=O)C1C2CC3CC(C2)CC1C3

20240905

[ "PM7" ]

N,N-Dimethyl-1-adamantylcarboxamide H=-68.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.5439000129699707, 0, 0, 2.0604000091552734, 0, 1.4526000022888184, 1.5454000234603882, 1.2503999471664429, 2.1916000843048096, 0.0038999998942017555, 1.2542999982833862, 2.184999942779541, -0.46630001068115234, 1.2922999858856201, 0.711899995803833, -0.4957999885082245, -1.263200044631958, 0.7225000262260437, -0.3833000063896179, 0.00019999999494757503, -1.044600009918213, 1.9327000379562378, 0.8755000233650208, -0.545799970626831, 1.919600009918213, -0.8889999985694885, -0.5358999967575073, 3.1723999977111816, 0.003700000001117587, 1.4495999813079834, 1.5503000020980835, -1.2578999996185303, 2.1800999641418457, 1.9378999471664429, 2.165299892425537, 1.7171000242233276, 1.9183000326156616, 1.257099986076355, 3.2309000492095947, -0.3686000108718872, 2.1538000106811523, 2.7235000133514404, -0.5202000141143799, -0.008799999952316284, 2.8891000747680664, -1.9709999561309814, 1.4643000364303589, 0.6359999775886536, 0.027499999850988388, 2.1526999473571777, 0.19580000638961792, -1.604099988937378, -1.3046000003814697, 0.7026000022888184, 0.00989999994635582, -1.264799952507019, 2.173799991607666, -0.14910000562667847, -2.164900064468384, 0.18930000066757202, 1.9293999671936035, -1.281499981880188, 3.2156999111175537, 1.9361000061035156, -2.1670000553131104, 1.6878999471664429, -2.752700090408325, 0.5411999821662903, 0.4934999942779541, -1.627500057220459, -0.014800000004470348, 2.8812999725341797, -0.2143000066280365, -0.009600000455975533, 3.9488000869750977, -0.3612000048160553, -2.1733999252319336, 2.697499990463257, -2.484499931335449, 2.744499921798706, 0.7260000109672546, -1.6693999767303467, 3.9479000568389893, 0.8555999994277954, -3.931999921798706, 2.9502999782562256, 0.6607000231742859, -0.9092000126838684, 3.8359999656677246, 1.6492999792099, -1.1563999652862549, 4.182499885559082, -0.09520000219345093, -2.2913999557495117, 4.819399833679199, 1.1240999698638916, -4.312699794769287, 3.3570001125335693, 1.6122000217437744, -4.453199863433838, 1.9876999855041504, 0.47530001401901245, -4.1946001052856445, 3.635499954223633, -0.1615999937057495 ]

[ 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, 1, 20, 27, 1, 28, 30, 1, 28, 29, 1, 29, 32, 1, 29, 33, 1, 29, 31, 1, 30, 36, 1, 30, 35, 1, 30, 34, 1 ]

-286.1856

null

NIST

kJ/mol

null

-290.930256

kJ/mol

MOPAC_3174/PM7_reference

N,N-Dimethyl-m-nitroaniline

3,174

0

1

CN(c1cccc(c1)N(=O)=O)C

3.1.0

CN(C)c1cccc([N+2](=O)=O)c1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl-m-nitroaniline H=17.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.4141000509262085, 0, 0, 2.126699924468994, 0, 1.1907999515533447, 1.469499945640564, 0.00839999970048666, 2.4202001094818115, 0.07649999856948853, 0.019200000911951065, 2.4177000522613525, -0.6672999858856201, 0.021299999207258224, 1.2417999505996704, -0.7152000069618225, -0.14790000021457672, -1.1933000087738037, -0.633899986743927, 0.03539999946951866, 3.694499969482422, -1.8525999784469604, 0.10909999907016754, 3.6784000396728516, 0.02239999920129776, -0.02370000071823597, 4.72160005569458, 1.9611999988555908, -0.00989999994635582, -0.9395999908447266, 3.2177999019622803, -0.0066999997943639755, 1.1656999588012695, -0.05040000006556511, 0.2808000147342682, -2.434000015258789, -1.757200002670288, 0.034299999475479126, 1.2985999584197998, -2.149199962615967, 0.18240000307559967, -1.1664999723434448, 0.2678999900817871, 1.3360999822616577, -2.414799928665161, 0.8325999975204468, -0.35749998688697815, -2.6201999187469482, -0.7239999771118164, 0.1379999965429306, -3.2964000701904297, -2.6735000610351562, -0.5145999789237976, -0.4848000109195709, -2.3541998863220215, 1.2174999713897705, -0.8468000292778015, -2.592900037765503, 0.03229999914765358, -2.16510009765625, 2.029400110244751, 0.007300000172108412, 3.3568999767303467 ]

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

72.8016

null

NIST

kJ/mol

null

74.906152

kJ/mol

MOPAC_3175/PM7_reference

N,N-Dimethyl-p-nitroaniline

3,175

0

1

CN(c1ccc(cc1)N(=O)=O)C

3.1.0

CN(C)c1ccc([N+2](=O)=O)cc1

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl-p-nitroaniline H=16.1 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, 6, 6, 6, 7, 7, 8, 8, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4234000444412231, 0, 0, 2.1210999488830566, 0, 1.1899000406265259, 1.430299997329712, 0.0010000000474974513, 2.411099910736084, 0.027300000190734863, 0.0026000000070780516, 2.4316999912261963, -0.6823999881744385, 0.002300000051036477, 1.2491999864578247, -0.696399986743927, -0.003100000089034438, -1.1739000082015991, 2.162899971008301, 0.0006000000284984708, 3.647200107574463, 3.385699987411499, -0.0019000000320374966, 3.602400064468384, 1.5362999439239502, 0.0026000000070780516, 4.698200225830078, 1.9722000360488892, -0.00009999999747378752, -0.9354000091552734, 3.2181999683380127, -0.0006000000284984708, 1.1899000406265259, -0.012500000186264515, -0.006000000052154064, -2.4655001163482666, -1.7662999629974365, 0.003599999938160181, 1.2821999788284302, -0.49810001254081726, 0.0038999998942017555, 3.39490008354187, -2.157900094985962, 0.0024999999441206455, -1.1926000118255615, 0.6179999709129333, 0.8968999981880188, -2.5797998905181885, 0.6294000148773193, -0.9021999835968018, -2.5694000720977783, -0.7305999994277954, -0.01600000075995922, -3.3024001121520996, -2.561800003051758, -0.8945000171661377, -0.6845999956130981, -2.5552000999450684, 0.9046000242233276, -0.6886000037193298, -2.5481998920440674, 0.0017999999690800905, -2.224100112915039 ]

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

67.3624

null

NIST

kJ/mol

null

62.450384

kJ/mol

MOPAC_3176/PM7_reference

N,N-Dimethyl-tert-butylcarboxamide

3,176

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethyl-tert-butylcarboxamide H=-68.38 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, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.0052999998442828655, 0.017500000074505806, 0.014399999752640724, 1.5356999635696411, -0.03449999913573265, 0.029400000348687172, -0.508400022983551, 1.4595999717712402, -0.012600000016391277, -0.5214999914169312, -0.664900004863739, 1.2893999814987183, -0.5512999892234802, -0.7824000120162964, -1.1759999990463257, -1.2589000463485718, -1.7563999891281128, -0.9707000255584717, -0.29840001463890076, -0.4503999948501587, -2.490000009536743, 0.5425000190734863, 0.6473000049591064, -2.9523000717163086, -0.8673999905586243, -1.2888000011444092, -3.550800085067749, 1.9005000591278076, -1.0580999851226807, -0.12540000677108765, 1.9851000308990479, 0.6032000184059143, -0.7365999817848206, 1.9258999824523926, 0.3057999908924103, 0.9970999956130981, -1.5987000465393066, 1.489300012588501, -0.13379999995231628, -0.06750000268220901, 2.050800085067749, -0.8202000260353088, -0.27059999108314514, 1.9746999740600586, 0.9266999959945679, -1.6195000410079956, -0.6811000108718872, 1.305899977684021, -0.20200000703334808, -1.7145999670028687, 1.3380000591278076, -0.17110000550746918, -0.1565999984741211, 2.1914000511169434, 0.1543000042438507, 1.6207000017166138, -2.599900007247925, 1.5851999521255493, 0.5318999886512756, -2.60509991645813, 0.5688999891281128, 0.6890000104904175, -4.0553998947143555, -0.07039999961853027, -1.7585999965667725, -4.1493000984191895, -1.4860999584197998, -2.104099988937378, -3.1205999851226807, -1.5191999673843384, -0.6912000179290771, -4.209400177001953 ]

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

-286.10192

null

NIST

kJ/mol

null

-281.005808

kJ/mol

MOPAC_3177/PM7_reference

N,N-Dimethylacetamide dimethyl acetal

3,177

0

1

COC(N(C)C)(OC)C

3.1.0

COC(C)(OC)N(C)C

2024.03.5

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

20240905

[ "PM7" ]

N,N-Dimethylacetamide dimethyl acetal H=-92.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.4140000343322754, 0, 0, 2.0418999195098877, 0, 1.2690000534057617, 2.032900094985962, 1.4104000329971313, 1.86899995803833, 1.2913000583648682, -0.8971999883651733, 2.0689001083374023, 3.38919997215271, -0.5411999821662903, 1.051300048828125, 3.350100040435791, -1.9205000400543213, 0.5170999765396118, 4.220300197601318, 0.32670000195503235, 0.18960000574588776, 1.774999976158142, -1.0968999862670898, 3.3840999603271484, -0.3822000026702881, -0.9437999725341797, 0.40450000762939453, -0.390500009059906, 0.849399983882904, 0.5672000050544739, -0.24480000138282776, 0.093299999833107, -1.0652999877929688, 2.84660005569458, 1.5434999465942383, 2.5908000469207764, 2.142899990081787, 2.1675000190734863, 1.083299994468689, 1.0836999416351318, 1.6018999814987183, 2.382999897003174, 2.6791999340057373, -2.5409998893737793, 1.1359000205993652, 2.9955999851226807, -1.9803999662399292, -0.5239999890327454, 4.362599849700928, -2.3503000736236572, 0.5781000256538391, 3.7864999771118164, 0.5102999806404114, -0.8062999844551086, 4.377099990844727, 1.2962000370025635, 0.6887000203132629, 5.211699962615967, -0.1378999948501587, 0.059300001710653305, 2.848299980163574, -1.3181999921798706, 3.393199920654297, 1.5539000034332275, -0.21899999678134918, 3.998800039291382, 1.197700023651123, -1.965399980545044, 3.725100040435791 ]

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

-387.02

null

NIST

kJ/mol

null

-402.868992

kJ/mol

MOPAC_3178/PM7_reference

N,N-Dimethylamine diborane

3,178

0

1

[BH]N(C)C.[BH4]

3.1.0

null

2024.03.5

[BH4].[BH]N(C)C

20240905

[ "PM7" ]

N,N-Dimethylamine diborane H=-27.9 HR=C&P1970

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

[ 5, 5, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7569999694824219, 0, 0, 2.6572999954223633, 0, 1.0413999557495117, 2.2676000595092773, 0.00039999998989515007, 2.4477999210357666, 4.105500221252441, -0.04050000011920929, 0.8586000204086304, 0.6068999767303467, -1.1152000427246094, -0.04450000077486038, -0.7807999849319458, -0.0026000000070780516, 0.9088000059127808, -0.8216999769210815, 0.011300000362098217, -0.8725000023841858, 2.217400074005127, -0.01119999960064888, -1.1247999668121338, 2.73580002784729, 0.8393999934196472, 2.9953999519348145, 2.5660998821258545, -0.9415000081062317, 2.9458000659942627, 1.173699975013733, 0.1031000018119812, 2.5799999237060547, 4.386600017547607, 0.010900000110268593, -0.20960000157356262, 4.53439998626709, -0.9753000140190125, 1.2668999433517456, 4.598899841308594, 0.8097000122070312, 1.3662999868392944, 0.628000020980835, 1.1088999509811401, -0.02969999983906746 ]

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

-116.7336

null

C&P1970

kJ/mol

null

-85.077456

kJ/mol

MOPAC_3179/PM7_reference

N,N-Dimethylamino-2,4-pentadiene-5-al

3,179

0

1

O=CC=CC=CN(C)C

3.1.0

CN(C)C=CC=CC=O

2024.03.5

CN(C)C=CC=CC=O

20240905

[ "PM7" ]

N,N-Dimethylamino-2,4-pentadiene-5-al H=-6.95 HR=NIST

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

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

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

[ 0.01119999960064888, 0.012400000356137753, 0.18970000743865967, 1.4366999864578247, 0.027400000020861626, -0.15790000557899475, 2.140399932861328, 1.2490999698638916, 0.25839999318122864, 2.150599956512451, -1.155400037765503, -0.08229999989271164, 1.5979000329971313, -2.3942999839782715, 0.0017999999690800905, 2.402100086212158, -3.5848000049591064, -0.10369999706745148, 1.8832999467849731, -4.82450008392334, -0.02800000086426735, 2.7221999168395996, -6.021599769592285, -0.13269999623298645, 2.260499954223633, -7.1392998695373535, -0.06960000097751617, -0.17190000414848328, -0.23810000717639923, 1.2479000091552734, -0.5116000175476074, -0.7307000160217285, -0.4426000118255615, -0.44350001215934753, 0.9944000244140625, -0.02410000003874302, 3.152100086212158, 1.2776999473571777, -0.18199999630451202, 2.2327001094818115, 1.3413000106811523, 1.3532999753952026, 1.5982999801635742, 2.1338999271392822, -0.120899997651577, 3.239000082015991, -1.0338000059127808, -0.195700004696846, 0.5314000248908997, -2.5401999950408936, 0.14579999446868896, 3.477299928665161, -3.4372000694274902, -0.25099998712539673, 0.8198999762535095, -5.0065999031066895, 0.11349999904632568, 3.8046998977661133, -5.887400150299072, -0.2727000117301941 ]

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

-29.0788

null

NIST

kJ/mol

null

-31.689616

kJ/mol

MOPAC_3180/PM7_reference

N,N-Dimethylamino-2-propen-3-al

3,180

0

1

O=CC=CN(C)C

3.1.0

CN(C)C=CC=O

2024.03.5

CN(C)C=CC=O

20240905

[ "PM7" ]

N,N-Dimethylamino-2-propen-3-al H=-24.85 HR=NIST

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

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

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

[ -0.009200000204145908, 0.002300000051036477, 0.11209999769926071, 1.4190000295639038, 0.007000000216066837, 0.4453999996185303, -0.7217000126838684, 1.2245999574661255, 0.5073000192642212, -0.7142000198364258, -1.1815999746322632, 0.17489999532699585, -0.16110000014305115, -2.416100025177002, 0.2662000060081482, -0.9679999947547913, -3.6214001178741455, 0.1451999992132187, -0.4982999861240387, -4.7332000732421875, 0.2583000063896179, 1.6122000217437744, -0.1842000037431717, 1.5152000188827515, 1.9412000179290771, -0.7692999839782715, -0.1468999981880188, 1.8662999868392944, 0.9779000282287598, 0.1746000051498413, -1.7448999881744385, 1.2275999784469604, 0.09350000321865082, -0.7865999937057495, 1.343999981880188, 1.6021000146865845, -0.2021999955177307, 2.1066999435424805, 0.09189999848604202, -1.8042000532150269, -1.0649000406265259, 0.05009999871253967, 0.8974000215530396, -2.584700107574463, 0.4300000071525574, -2.043600082397461, -3.5088999271392822, -0.055799998342990875 ]

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

-103.9724

null

NIST

kJ/mol

null

-88.880712

kJ/mol

MOPAC_3181/PM7_reference

N,N-Dimethylbutyramine

3,181

0

1

CCCC(=O)N(C)C

3.1.0

CCCC(=O)N(C)C

2024.03.5

CCCC(=O)N(C)C

20240905

[ "PM7" ]

N,N-Dimethylbutyramine H=-64.74 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, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.0044999998062849045, -0.04569999873638153, -0.009499999694526196, 1.5204999446868896, 0.007300000172108412, 0.03020000085234642, 2.0188000202178955, 1.457200050354004, -0.013299999758601189, 3.5297999382019043, 1.4801000356674194, 0.029999999329447746, 4.158999919891357, 2.714099884033203, -0.05810000002384186, 3.4375, 3.96560001373291, 0.16599999368190765, 5.608699798583984, 2.7825000286102295, 0.14569999277591705, 4.2027997970581055, 0.4681999981403351, 0.0697999969124794, -0.4503999948501587, 0.4848000109195709, 0.8388000130653381, -0.4007999897003174, 0.40149998664855957, -0.9276000261306763, -0.3612000048160553, -1.0821000337600708, 0.02930000051856041, 1.9534000158309937, -0.5641000270843506, -0.816100001335144, 1.9055999517440796, -0.49639999866485596, 0.9394999742507935, 1.6557999849319458, 1.9549000263214111, -0.9347000122070312, 1.6003999710083008, 2.02810001373291, 0.8382999897003174, 2.570199966430664, 4.0370001792907715, -0.5145000219345093, 3.082200050354004, 4.063899993896484, 1.2066999673843384, 4.088500022888184, 4.829899787902832, -0.05389999970793724, 5.867300033569336, 3.1275999546051025, 1.159500002861023, 6.066800117492676, 1.7825000286102295, 0.000699999975040555, 6.056600093841553, 3.464400053024292, -0.5965999960899353 ]

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

-270.87216

null

NIST

kJ/mol

null

-270.30732

kJ/mol

MOPAC_3182/PM7_reference

N,N-Dimethylglycine methyl ester

3,182

0

1

COC(=O)CN(C)C

3.1.0

COC(=O)CN(C)C

2024.03.5

CN(C)CC(=O)OC

20240905

[ "PM7" ]

N,N-Dimethylglycine methyl ester H=-88.53 HR=NIST

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

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

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

[ 0, 0, 0, 1.4235999584197998, 0, 0, 2.021199941635132, 0, 1.218000054359436, 3.52620005607605, -0.007899999618530273, 1.0256999731063843, 4.035299777984619, -1.2647000551223755, 1.6160999536514282, 4.1178998947143555, -1.1754000186920166, 3.088099956512451, 1.4027999639511108, 0.05299999937415123, 2.246999979019165, 5.350599765777588, -1.6126999855041504, 1.0379999876022339, -0.3790000081062317, 0.902400016784668, 0.49129998683929443, -0.3765999972820282, -0.8959000110626221, 0.5062000155448914, -0.24889999628067017, -0.010999999940395355, -1.067199945449829, 3.7692999839782715, 0.022099999710917473, -0.06360000371932983, 3.949899911880493, 0.9164999723434448, 1.4783999919891357, 4.85290002822876, -0.450300008058548, 3.464400053024292, 3.1240999698638916, -0.9103000164031982, 3.497499942779541, 4.368199825286865, -2.1735999584198, 3.4856998920440674, 6.139900207519531, -0.8668000102043152, 1.2094999551773071, 5.2393999099731445, -1.7718000411987305, -0.0478999987244606, 5.680300235748291, -2.574199914932251, 1.4687999486923218 ]

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

-370.40952

null

NIST

kJ/mol

null

-365.045632

kJ/mol

MOPAC_3183/PM7_reference

N,N-Dimethylnonamide

3,183

0

1

CCCCCCCCC(=O)N(C)C

3.1.0

CCCCCCCCC(=O)N(C)C

2024.03.5

CCCCCCCCC(=O)N(C)C

20240905

[ "PM7" ]

N,N-Dimethylnonamide H=-89.4 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 8, 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", "N", "C", "C", "O", "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, 1.5288000106811523, 0, 0, 2.075500011444092, 0, 1.4337999820709229, 3.6089999675750732, 0.027699999511241913, 1.4336999654769897, 4.150700092315674, -0.007199999876320362, 2.868000030517578, 5.683899879455566, 0.049400001764297485, 2.87280011177063, 6.215000152587891, -0.017899999395012856, 4.30810022354126, 7.745500087738037, 0.06279999762773514, 4.326900005340576, 8.240599632263184, -0.03610000014305115, 5.752399921417236, 9.603599548339844, 0.016100000590085983, 5.961400032043457, 10.566200256347656, 0.20550000667572021, 4.881800174713135, 10.140399932861328, -0.057100001722574234, 7.319300174713135, 7.49399995803833, -0.16699999570846558, 6.704899787902832, -0.40049999952316284, -0.8808000087738037, 0.5142999887466431, -0.40049999952316284, 0.8866000175476074, 0.5041000247001648, -0.3971000015735626, -0.005799999926239252, -1.020900011062622, 1.9072999954223633, -0.882099986076355, -0.5497000217437744, 1.9062999486923218, 0.8830999732017517, -0.5489000082015991, 1.679900050163269, 0.8712999820709229, 1.9882999658584595, 1.7110999822616577, -0.8930000066757202, 1.9752999544143677, 4.003399848937988, -0.8299999833106995, 0.8580999970436096, 3.970400094985962, 0.9336000084877014, 0.9128999710083008, 3.7383999824523926, 0.8388000130653381, 3.449700117111206, 3.8032000064849854, -0.923799991607666, 3.381200075149536, 6.0945000648498535, -0.784600019454956, 2.2739999294281006, 6.028299808502197, 0.9775000214576721, 2.3803999423980713, 5.7866997718811035, 0.7990000247955322, 4.922900199890137, 5.880300045013428, -0.9508000016212463, 4.805200099945068, 8.177499771118164, -0.7527999877929688, 3.71370005607605, 8.0826997756958, 1.0128999948501587, 3.867799997329712, 10.48330020904541, -0.6022999882698059, 4.132199764251709, 10.412799835205078, 1.1756999492645264, 4.375500202178955, 11.600899696350098, 0.19179999828338623, 5.2652997970581055, 10.7121000289917, 0.8521000146865845, 7.568399906158447, 9.315799713134766, -0.15039999783039093, 8.056699752807617, 10.791999816894531, -0.9398000240325928, 7.433800220489502 ]

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

-374.0496

null

NIST

kJ/mol

null

-376.154152

kJ/mol

MOPAC_3184/PM7_reference

N-(2-Methylpropyl)-1-butanamine

3,184

0

1

CCCCNCC(C)C

3.1.0

CCCCNCC(C)C

2024.03.5

CCCCNCC(C)C

20240905

[ "PM7" ]

N-(2-Methylpropyl)-1-butanamine H=-41.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0706000328063965, 0, 1.4336999654769897, 3.609100103378296, 0.017000000923871994, 1.4257999658584595, 4.096799850463867, -0.08900000154972076, 2.8213000297546387, 5.572999954223633, 0.026499999687075615, 2.8870999813079834, 6.029300212860107, 0.08269999921321869, 4.3649001121521, 5.810299873352051, -1.2735999822616577, 5.041200160980225, 7.5096001625061035, 0.47620001435279846, 4.422500133514404, -0.39959999918937683, -0.8791000247001648, 0.5181999802589417, -0.4009000062942505, 0.8884000182151794, 0.5002999901771545, -0.3968000113964081, -0.010499999858438969, -1.0210000276565552, 1.9063999652862549, 0.8815000057220459, -0.5515000224113464, 1.905900001525879, -0.8848999738693237, -0.5475999712944031, 1.67739999294281, 0.8680999875068665, 1.992300033569336, 1.7144999504089355, -0.8956000208854675, 1.9807000160217285, 3.9814000129699707, 0.9244999885559082, 0.9053999781608582, 3.996500015258789, -0.8629999756813049, 0.866100013256073, 3.652400016784668, 0.6079000234603882, 3.4154000282287598, 5.95550012588501, 0.9146999716758728, 2.3408000469207764, 6.004899978637695, -0.8701000213623047, 2.3917999267578125, 5.428299903869629, 0.8543000221252441, 4.902299880981445, 6.452899932861328, -2.0483999252319336, 4.611299991607666, 4.771200180053711, -1.607699990272522, 4.906300067901611, 6.012599945068359, -1.2257000207901, 6.114799976348877, 7.681700229644775, 1.468000054359436, 3.992500066757202, 8.13599967956543, -0.2379000037908554, 3.8768999576568604, 7.86870002746582, 0.49939998984336853, 5.457699775695801 ]

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

-174.8912

null

NIST

kJ/mol

null

-152.193

kJ/mol

MOPAC_3185/PM7_reference

N-(2-Methylpropylidene)-butylamine

3,185

0

1

CCCCN=CC(C)C

3.1.0

CCCCN=CC(C)C

2024.03.5

CCCCN=CC(C)C

20240905

[ "PM7" ]

N-(2-Methylpropylidene)-butylamine H=-21.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.072000026702881, 0, 1.433500051498413, 3.6108999252319336, -0.003000000026077032, 1.4239000082015991, 4.286600112915039, -0.0008999999845400453, 2.7065000534057617, 3.675800085067749, 0.0024999999441206455, 3.8304998874664307, 4.510300159454346, 0.003700000001117587, 5.095200061798096, 4.189599990844727, 1.267899990081787, 5.8979997634887695, 4.1890997886657715, -1.260200023651123, 5.898799896240234, -0.40230000019073486, -0.8827000260353088, 0.5095000267028809, -0.40209999680519104, 0.8849999904632568, 0.5056999921798706, -0.3961000144481659, -0.002099999925121665, -1.0218000411987305, 1.9052000045776367, 0.8828999996185303, -0.5512999892234802, 1.9052000045776367, -0.8834999799728394, -0.5504999756813049, 1.694200038909912, 0.885200023651123, 1.9781999588012695, 1.6917999982833862, -0.8837000131607056, 1.979200005531311, 3.990299940109253, 0.8863000273704529, 0.862500011920929, 3.9872000217437744, -0.8962000012397766, 0.8668000102043152, 2.5931999683380127, 0.00430000014603138, 3.9951999187469482, 5.599400043487549, 0.003800000064074993, 4.829899787902832, 3.136699914932251, 1.3072999715805054, 6.196000099182129, 4.405600070953369, 2.170799970626831, 5.313899993896484, 4.792799949645996, 1.31659996509552, 6.811699867248535, 4.408899784088135, -2.1633999347686768, 5.316699981689453, 3.1352999210357666, -1.3007999658584595, 6.193600177764893, 4.789400100708008, -1.3061000108718872, 6.814499855041504 ]

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

-91.2112

null

NIST

kJ/mol

null

-88.140144

kJ/mol

MOPAC_3186/PM7_reference

N-(3-Phenoxy-2-hydroxypropyl)aniline

3,186

0

1

OC(COc1ccccc1)CNc1ccccc1

3.1.0

OC(CNc1ccccc1)COc1ccccc1

2024.03.5

C(C(COC1=CC=CC=C1)O)NC2=CC=CC=C2

20240905

[ "PM7" ]

N-(3-Phenoxy-2-hydroxypropyl)aniline H=-44.1 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 ]

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

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

[ 0, 0, 0, 1.3905999660491943, 0, 0, 2.0864999294281006, 0, 1.2202999591827393, 3.487499952316284, -0.10490000247955322, 1.2954000234603882, 4.281099796295166, 0.21150000393390656, 0.10520000010728836, 4.276800155639648, 1.717900037765503, -0.22869999706745148, 4.682199954986572, 1.9701999425888062, -1.694700002670288, 3.6561999320983887, 1.3042000532150269, -2.4265999794006348, 3.6744000911712646, 1.4169000387191772, -3.782399892807007, 2.5931999683380127, 0.7570000290870667, -4.388899803161621, 2.493799924850464, 0.7836999893188477, -5.772200107574463, -0.7124000191688538, 0.008100000210106373, 1.197100043296814, -0.02199999988079071, 0.016100000590085983, 2.4091999530792236, 1.3660999536514282, 0.01720000058412552, 2.4321999549865723, 4.638700008392334, 2.091900110244751, -4.526899814605713, 4.5131001472473145, 2.103300094604492, -5.916999816894531, 3.4507999420166016, 1.455199956893921, -6.5391998291015625, 5.1529998779296875, 2.4203999042510986, 0.6164000034332275, -0.5353999733924866, -0.0017000000225380063, -0.9491000175476074, 1.9256000518798828, 0.0017000000225380063, -0.946399986743927, 3.899199962615967, 0.25780001282691956, 2.1521999835968018, 5.320400238037109, -0.1459999978542328, 0.2847000062465668, 3.9042999744415283, -0.38190001249313354, -0.7630000114440918, 3.288599967956543, 2.1875, -0.0015999999595806003, 4.678699970245361, 3.05049991607666, -1.9249000549316406, 5.661600112915039, 1.5336999893188477, -1.9460999965667725, 1.858299970626831, 0.2433999925851822, -3.7744998931884766, 1.6634999513626099, 0.2793999910354614, -6.266200065612793, -1.7973999977111816, 0.009800000116229057, 1.187999963760376, -0.5764999985694885, 0.023600000888109207, 3.34689998626709, 1.8949999809265137, 0.02160000056028366, 3.380000114440918, 5.470799922943115, 2.601900100708008, -4.05649995803833, 5.2565999031066895, 2.626800060272217, -6.517499923706055, 3.361999988555908, 1.4701000452041626, -7.622099876403809, 6.067500114440918, 2.079699993133545, 0.5573999881744385 ]

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

-184.5144

null

NIST

kJ/mol

null

-161.473112

kJ/mol

MOPAC_3187/PM7_reference

n-Butane, trans

3,187

0

1

CCCC

3.1.0

CCCC

2024.03.5

CCCC

20240905

[ "PM7" ]

n-Butane, trans H=-30.36,0.16 HR=C&P1970 I=11.2 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5283000469207764, 0, 0, 2.079200029373169, 1.432800054550171, 0, 3.607599973678589, 1.4325000047683716, 0.00019999999494757503, 4.004000186920166, 2.4539999961853027, 0.0015999999595806003, 4.008299827575684, 0.9247000217437744, -0.8840000033378601, 4.008299827575684, 0.9223999977111816, 0.8831999897956848, 1.6988999843597412, 1.9816999435424805, -0.882099986076355, 1.6993000507354736, 1.9817999601364136, 0.8822000026702881, 1.9088000059127808, -0.5490000247955322, -0.8820000290870667, 1.9081000089645386, -0.5490000247955322, 0.8823000192642212, -0.4009999930858612, 0.5098999738693237, 0.8828999996185303, -0.4009000062942505, 0.5074999928474426, -0.8844000101089478, -0.3959999978542328, -1.0216000080108643, 0.0013000000035390258 ]

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

-127.02624

0.66944

C&P1970

kJ/mol

11.2

null

LLNBS82

eV

null

-118.026456

kJ/mol

MOPAC_3188/PM7_reference

n-Butyl lithium

3,188

0

1

[Li]CCCC

3.1.0

[Li]CCCC

2024.03.5

[Li]CCCC

20240905

[ "PM7" ]

n-Butyl lithium H=9.5 HR=PW91D

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

[ 3, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9797999858856201, 0, 0, 2.406399965286255, 0, 1.4366999864578247, 3.95169997215271, -0.003000000026077032, 1.5470999479293823, 4.411499977111816, -0.002400000113993883, 3.0058999061584473, 2.2869999408721924, -0.8772000074386597, -0.5436999797821045, 2.28629994392395, 0.876800000667572, -0.5446000099182129, 2.024199962615967, 0.8871999979019165, 1.9782999753952026, 2.0223000049591064, -0.8871999979019165, 1.9775999784469604, 4.351099967956543, -0.883899986743927, 1.0153000354766846, 4.354400157928467, 0.8766000270843506, 1.0151000022888184, 4.046299934387207, 0.8838000297546387, 3.5343000888824463, 4.038300037384033, -0.883400022983551, 3.5374999046325684, 5.5040998458862305, -0.007400000002235174, 3.075900077819824 ]

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

39.748

null

PW91D

kJ/mol

null

23.861352

kJ/mol

MOPAC_3189/PM7_reference

n-Butyl nitrite

3,189

0

1

CCCCO[N][O]

3.1.0

CCCCO[N-][O-]

2024.03.5

CCCCO[N][O]

20240905

[ "PM7" ]

n-Butyl nitrite H=-34.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5286999940872192, 0, 0, 2.0697999000549316, 0, 1.4336999654769897, 3.597399950027466, -0.020600000396370888, 1.4256999492645264, 4.078400135040283, 0.18440000712871552, 2.7590999603271484, 4.144400119781494, -1.006600022315979, 3.4558000564575195, 4.513700008392334, -0.8464999794960022, 4.561399936676025, -0.40230000019073486, -0.883400022983551, 0.5087000131607056, -0.4018999934196472, 0.8842999935150146, 0.5077999830245972, -0.39730000495910645, 0, -1.0211999416351318, 1.904099941253662, -0.8835999965667725, -0.5508999824523926, 1.9039000272750854, 0.8840000033378601, -0.550599992275238, 1.705399990081787, 0.8891000151634216, 1.9840999841690063, 1.6805000305175781, -0.8727999925613403, 1.9925999641418457, 4.003499984741211, -0.9510999917984009, 0.9940999746322632, 4.032400131225586, 0.8500000238418579, 0.8985999822616577 ]

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

-145.6032

null

NIST

kJ/mol

null

-155.20548

kJ/mol

MOPAC_3190/PM7_reference

N-Butylamine

3,190

0

1

CCCCN

3.1.0

CCCCN

2024.03.5

CCCCN

20240905

[ "PM7" ]

N-Butylamine H=-22.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.482200026512146, 0, 0, 1.9851000308990479, 0, 1.4543999433517456, 3.5123000144958496, -0.12330000102519989, 1.4930000305175781, 4.018099784851074, -0.10869999974966049, 2.935800075531006, -0.3741999864578247, 0.7871000170707703, 0.5022000074386597, -0.37130001187324524, 0.004600000102072954, -0.9350000023841858, 1.8166999816894531, -0.9269000291824341, -0.5170999765396118, 1.912500023841858, 0.8593000173568726, -0.5554999709129333, 1.6584999561309814, 0.9176999926567078, 1.9747999906539917, 1.5147000551223755, -0.8389999866485596, 2.005000114440918, 3.830699920654297, -1.0566999912261963, 0.9909999966621399, 3.977099895477295, 0.7024000287055969, 0.9221000075340271, 3.75219988822937, 0.8246999979019165, 3.444200038909912, 3.591599941253662, -0.9341999888420105, 3.5169999599456787, 5.10860013961792, -0.20669999718666077, 2.975399971008301 ]

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

-94.9768

null

NIST

kJ/mol

null

-80.077576

kJ/mol

MOPAC_3191/PM7_reference

n-Decane

3,191

0

1

CCCCCCCCCC

3.1.0

CCCCCCCCCC

2024.03.5

CCCCCCCCCC

20240905

[ "PM7" ]

n-Decane H=-59.67 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 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, 1.5290000438690186, 0, 0, 2.077399969100952, 0, 1.4329999685287476, 3.6110999584198, -0.0015999999595806003, 1.4280999898910522, 4.158599853515625, -0.0010000000474974513, 2.8610000610351562, 5.692399978637695, -0.004100000020116568, 2.85479998588562, 6.240699768066406, -0.0034000000450760126, 4.287300109863281, 7.774400234222412, -0.007499999832361937, 4.280700206756592, 8.32509994506836, -0.007600000128149986, 5.7129998207092285, 9.853599548339844, -0.011500000022351742, 5.709199905395508, -0.40070000290870667, -0.8828999996185303, 0.5102999806404114, -0.40049999952316284, 0.8845000267028809, 0.5076000094413757, -0.39640000462532043, -0.00139999995008111, -1.021299958229065, 1.906000018119812, -0.882099986076355, -0.5512999892234802, 1.9057999849319458, 0.8830000162124634, -0.5498999953269958, 1.6985000371932983, 0.8823000192642212, 1.9815000295639038, 1.697700023651123, -0.8817999958992004, 1.9818999767303467, 3.986599922180176, -0.8844000101089478, 0.8779000043869019, 3.988300085067749, 0.8805999755859375, 0.8777999877929688, 3.781899929046631, 0.8826000094413757, 3.4091999530792236, 3.7792999744415283, -0.8823999762535095, 3.411099910736084, 6.0665998458862305, -0.8876000046730042, 2.3046998977661133, 6.070099830627441, 0.8773999810218811, 2.3036999702453613, 5.8649001121521, 0.8806999921798706, 4.835299968719482, 5.861100196838379, -0.8842999935150146, 4.837900161743164, 8.148799896240234, -0.8906999826431274, 3.7304999828338623, 8.153400421142578, 0.8733999729156494, 3.7300000190734863, 7.949100017547607, 0.8762999773025513, 6.261899948120117, 7.945499897003174, -0.8889999985694885, 6.263500213623047, 10.25059986114502, -0.8960000276565552, 5.19890022277832, 10.25510025024414, 0.871399998664856, 5.1996002197265625, 10.252799987792969, -0.012799999676644802, 6.729499816894531 ]

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

-249.65928

null

NIST

kJ/mol

null

-245.843472

kJ/mol

MOPAC_3192/PM7_reference

n-Dodecylcyclopentane

3,192

0

1

CCCCCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCCCCC1CCCC1

20240905

[ "INT", "PM7" ]

n-Dodecylcyclopentane H=-79.63 HR=NIST

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

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

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

[ 0, 0, 0, 1.541700005531311, 0, 0, 1.997499942779541, 0, 1.470900058746338, 0.7434999942779541, -0.3091000020503998, 2.3160998821258545, -0.4408999979496002, 0.18619999289512634, 1.4610999822616577, 0.76910001039505, 0.3718999922275543, 3.6891000270843506, 1.8345999717712402, -0.2517000138759613, 4.599699974060059, 1.857800006866455, 0.4490000009536743, 5.964300155639648, 2.9326999187469482, -0.16590000689029694, 6.869999885559082, 2.9588000774383545, 0.5364999771118164, 8.233499526977539, 4.0395002365112305, -0.07190000265836716, 9.13659954071045, 4.070000171661377, 0.6359999775886536, 10.497300148010254, 5.151400089263916, 0.028699999675154686, 11.400400161743164, 5.187699794769287, 0.7430999875068665, 12.757599830627441, 6.2692999839782715, 0.13689999282360077, 13.660799980163574, 6.3105998039245605, 0.8543000221252441, 15.01710033416748, -0.4018999934196472, 0.7975000143051147, -0.6434000134468079, -0.3871000111103058, -0.9492999911308289, -0.4056999981403351, 1.936400055885315, 0.8802000284194946, -0.5317999720573425, 1.9313000440597534, -0.8817999958992004, -0.53329998254776, 2.4209001064300537, 0.9807000160217285, 1.7448999881744385, 2.791599988937378, -0.7401000261306763, 1.6495000123977661, 0.6589999794960022, -1.4108999967575073, 2.4537999629974365, -1.3623000383377075, -0.3700999915599823, 1.6864999532699585, -0.6574000120162964, 1.2476999759674072, 1.6675000190734863, -0.2264000028371811, 0.28600001335144043, 4.1645002365112305, 0.9550999999046326, 1.4559999704360962, 3.5743000507354736, 1.6368999481201172, -1.3316999673843384, 4.730400085449219, 2.8290998935699463, -0.18060000240802765, 4.1209001541137695, 0.8658999800682068, 0.3711000084877014, 6.446800231933594, 2.047800064086914, 1.5303000211715698, 5.831500053405762, 2.7421000003814697, -1.246899962425232, 7.004199981689453, 3.924099922180176, -0.08950000256299973, 6.385900020599365, 1.9692000150680542, 0.4553000032901764, 8.72029972076416, 3.1433000564575195, 1.618499994277954, 8.098600387573242, 3.8522000312805176, -1.1527999639511108, 9.276000022888184, 5.028500080108643, 0.004900000058114529, 8.64780044555664, 3.0813000202178955, 0.558899998664856, 10.986499786376953, 4.256800174713135, 1.7170000076293945, 10.357399940490723, 4.96120023727417, -1.0508999824523926, 11.54580020904541, 6.139400005340576, 0.10019999742507935, 10.908699989318848, 4.199900150299072, 0.671500027179718, 13.249500274658203, 5.377500057220459, 1.8228000402450562, 12.612000465393066, 6.0782999992370605, -0.9419000148773193, 13.810199737548828, 7.256899833679199, 0.2046000063419342, 13.168100357055664, 5.32289981842041, 0.7864000201225281, 15.5108003616333, 6.501999855041504, 1.9336999654769897, 14.868200302124023, 7.388000011444092, 0.2524000108242035, 15.919500350952148, 8.382200241088867, 0.3368000090122223, 15.466899871826172, 7.201900005340576, -0.8101999759674072, 16.1112003326416, 7.423099994659424, 0.7609999775886536, 16.88909912109375 ]

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

-333.17192

null

NIST

kJ/mol

null

-344.535664

kJ/mol

MOPAC_3193/PM7_reference

n-Duodecane

3,193

0

1

CCCCCCCCCCCC

3.1.0

CCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCC

20240905

[ "PM7" ]

n-Duodecane H=-69.24,0.37 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0771000385284424, 0, 1.4335999488830566, 3.6108999252319336, 0.0032999999821186066, 1.4284000396728516, 4.158699989318848, -0.000699999975040555, 2.861299991607666, 5.692599773406982, 0.006099999882280827, 2.8545000553131104, 6.241399765014648, -0.0017000000225380063, 4.286900043487549, 7.775300025939941, 0.008200000040233135, 4.279300212860107, 8.324899673461914, -0.003000000026077032, 5.711400032043457, 9.858599662780762, 0.009600000455975533, 5.703499794006348, 10.410599708557129, -0.004900000058114529, 7.13539981842041, 11.939200401306152, 0.009499999694526196, 7.13070011138916, 12.339300155639648, -0.0027000000700354576, 8.150500297546387, 12.329700469970703, 0.9047999978065491, 6.634300231933594, 12.346400260925293, -0.8622000217437744, 6.606500148773193, 10.042200088500977, -0.8988000154495239, 7.673099994659424, 10.025899887084961, 0.8672000169754028, 7.697000026702881, 10.22760009765625, 0.902400016784668, 5.165500164031982, 10.242199897766113, -0.8623999953269958, 5.141900062561035, 7.955599784851074, -0.8949000239372253, 6.251200199127197, 7.9415998458862305, 0.8708999752998352, 6.270299911499023, 8.145099639892578, 0.899399995803833, 3.7386999130249023, 8.156700134277344, -0.8664000034332275, 3.7202000617980957, 5.870500087738037, -0.8913000226020813, 4.8292999267578125, 5.859499931335449, 0.8747000098228455, 4.843100070953369, 6.064300060272217, 0.8948000073432922, 2.3111000061035156, 6.072299957275391, -0.8711000084877014, 2.2981998920440674, 3.785399913787842, -0.8876000046730042, 3.4063000679016113, 3.777899980545044, 0.8783000111579895, 3.4140000343322754, 3.9851999282836914, 0.8891000151634216, 0.8823000192642212, 3.9892001152038574, -0.876800000667572, 0.8755999803543091, 1.7001999616622925, -0.8834999799728394, 1.9814000129699707, 1.6971999406814575, 0.8815000057220459, 1.9824999570846558, 1.907099962234497, -0.8827999830245972, -0.5489000082015991, 1.9063999652862549, 0.8833000063896179, -0.5485000014305115, -0.39660000801086426, -0.0019000000320374966, -1.0211999416351318, -0.40049999952316284, 0.8847000002861023, 0.5073000192642212, -0.40070000290870667, -0.8827000260353088, 0.5105999708175659 ]

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

-289.70016

1.5480800000000001

C&P1970

kJ/mol

null

-288.545376

kJ/mol

MOPAC_3194/PM7_reference

N-Ethyl aniline

3,194

0

1

CCNc1ccccc1

3.1.0

CCNc1ccccc1

2024.03.5

CCNC1=CC=CC=C1

20240905

[ "PM7" ]

N-Ethyl aniline H=13.4 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.06769999861717224, -0.01600000075995922, -0.22920000553131104, -0.43380001187324524, 1.2252999544143677, 0.20020000636577606, -1.7561999559402466, 1.3280999660491943, 0.6180999875068665, -2.591200113296509, 0.21310000121593475, 0.6244000196456909, -2.0964999198913574, -1.0184999704360962, 0.19550000131130219, -0.7803999781608582, -1.1439000368118286, -0.22709999978542328, 1.3598999977111816, -0.16609999537467957, -0.7534999847412109, 2.4100000858306885, 0.7922000288963318, -0.37929999828338623, 2.8359999656677246, 0.6769999861717224, 1.0888999700546265, 0.19769999384880066, 2.1068999767303467, 0.19920000433921814, -2.141400098800659, 2.2939999103546143, 0.9448000192642212, -3.619499921798706, 0.30090001225471497, 0.9595999717712402, -2.7481000423431396, -1.891800045967102, 0.1941000074148178, -0.4081999957561493, -2.1059999465942383, -0.5630999803543091, 1.6937999725341797, -1.1226999759674072, -0.8095999956130981, 3.2809998989105225, 0.6096000075340271, -1.0509999990463257, 2.058799982070923, 1.8245999813079834, -0.6051999926567078, 1.9851000308990479, 0.8389999866485596, 1.7634999752044678, 3.248699903488159, -0.31139999628067017, 1.316100001335144, 3.599299907684326, 1.420799970626831, 1.340499997138977 ]

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

56.0656

null

NIST

kJ/mol

null

59.910696

kJ/mol

MOPAC_3195/PM7_reference

N-Ethyl m-toluidine

3,195

0

1

CCNc1cccc(c1)C

3.1.0

CCNc1cccc(C)c1

2024.03.5

CCNC1=CC=CC(=C1)C

20240905

[ "PM7" ]

N-Ethyl m-toluidine H=7.29 HR=NIST

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

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

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

[ -0.06880000233650208, -0.042500000447034836, -0.2614000141620636, 0.51910001039505, 1.2148000001907349, -0.04839999973773956, 1.8666000366210938, 1.2998000383377075, 0.3003999888896942, 2.6298000812530518, 0.14100000262260437, 0.4569000005722046, 2.043299913406372, -1.1060999631881714, 0.2498999983072281, 0.7060999870300293, -1.2115999460220337, -0.10499999672174454, -1.3863999843597412, -0.18559999763965607, -0.7214000225067139, -2.376199960708618, 0.8593999743461609, -0.4230000078678131, -2.761899948120117, 0.9129999876022339, 1.0599000453948975, 2.490799903869629, 2.640500068664551, 0.5074999928474426, -0.06369999796152115, 2.121299982070923, -0.1665000021457672, 3.6749000549316406, 0.20880000293254852, 0.7376000285148621, 2.6417999267578125, -2.009399890899658, 0.3698999881744385, 0.26080000400543213, -2.1868999004364014, -0.2680000066757202, -1.7663999795913696, -1.124500036239624, -0.6496000289916992, -1.9835000038146973, 1.8446999788284302, -0.7597000002861023, -3.2746999263763428, 0.6542999744415283, -1.0499999523162842, -3.230799913406372, -0.019099999219179153, 1.392199993133545, -1.879699945449829, 1.0781999826431274, 1.6920000314712524, -3.466099977493286, 1.7275999784469604, 1.2574000358581543, 2.3701999187469482, 3.27810001373291, -0.3806000053882599, 2.0297999382019043, 3.1679000854492188, 1.3550000190734863, 3.5678000450134277, 2.576900005340576, 0.7141000032424927 ]

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

30.50136

null

NIST

kJ/mol

null

18.01212

kJ/mol

MOPAC_3196/PM7_reference

n-Heptane

3,196

0

1

CCCCCCC

3.1.0

CCCCCCC

2024.03.5

CCCCCCC

20240905

[ "PM7" ]

n-Heptane H=-44.85,0.22 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 ]

[ 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, 1.5285999774932861, 0, 0, 2.0762999057769775, 0, 1.4342000484466553, 3.609999895095825, -0.0027000000700354576, 1.4294999837875366, 4.156700134277344, -0.0019000000320374966, 2.8626999855041504, 5.691299915313721, -0.006800000090152025, 2.8587000370025635, 6.239699840545654, -0.005100000184029341, 4.285600185394287, 7.335299968719482, -0.010300000198185444, 4.289400100708008, 5.9039998054504395, -0.8855000138282776, 4.844699859619141, 5.912499904632568, 0.8819000124931335, 4.839200019836426, 6.069799900054932, 0.8740000128746033, 2.30649995803833, 6.064300060272217, -0.8924999833106995, 2.3106000423431396, 3.776900053024292, -0.8823000192642212, 3.4137001037597656, 3.782399892807007, 0.8828999996185303, 3.410399913787842, 3.987799882888794, 0.8791000247001648, 0.8791000247001648, 3.984800100326538, -0.8870000243186951, 0.8809999823570251, 1.6969000101089478, -0.8820000290870667, 1.982699990272522, 1.698199987411499, 0.8830999732017517, 1.9819999933242798, 1.9062000513076782, -0.8837000131607056, -0.5479999780654907, 1.9079999923706055, 0.8827000260353088, -0.5485000014305115, -0.39660000801086426, -0.00139999995008111, -1.021299958229065, -0.40049999952316284, 0.8845000267028809, 0.5077000260353088, -0.40059998631477356, -0.8828999996185303, 0.5102999806404114 ]

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

-187.6524

0.9204800000000001

C&P1970

kJ/mol

null

-181.81572

kJ/mol

MOPAC_3197/PM7_reference

n-Heptanenitrile

3,197

0

1

CCCCCCC#N

3.1.0

CCCCCCC#N

2024.03.5

CCCCCCC#N

20240905

[ "PM7" ]

n-Heptanenitrile 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 ]

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

[ 0, 0, 0, 1.528499960899353, 0, 0, 2.07669997215271, 0, 1.4333000183105469, 3.6106998920440674, -0.0015999999595806003, 1.4277000427246094, 4.153600215911865, -0.004100000020116568, 2.86080002784729, 5.6921000480651855, -0.006300000008195639, 2.8534998893737793, 6.206999778747559, -0.012900000438094139, 4.203100204467773, 6.6219000816345215, -0.018400000408291817, 5.282599925994873, -0.4018000066280365, -0.8831999897956848, 0.5091999769210815, -0.4016000032424927, 0.8844000101089478, 0.507099986076355, -0.39640000462532043, -0.0010000000474974513, -1.0216000080108643, 1.9048999547958374, -0.8823000192642212, -0.5515000224113464, 1.9047000408172607, 0.8831999897956848, -0.5503000020980835, 1.694700002670288, -0.8813999891281128, 1.9819999933242798, 1.69760000705719, 0.8835999965667725, 1.9805999994277954, 3.9832000732421875, -0.8842999935150146, 0.8738999962806702, 3.9848999977111816, 0.8823999762535095, 0.8772000074386597, 3.7737998962402344, -0.8870000243186951, 3.411099910736084, 3.7771999835968018, 0.8792999982833862, 3.412899971008301, 6.0696001052856445, -0.8917999863624573, 2.2880001068115234, 6.07289981842041, 0.8830999732017517, 2.296600103378296 ]

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

-30.9616

null

NIST

kJ/mol

null

-28.007696

kJ/mol

MOPAC_3198/PM7_reference

n-Heptanol

3,198

0

1

CCCCCCCO

3.1.0

CCCCCCCO

2024.03.5

CCCCCCCO

20240905

[ "PM7" ]

n-Heptanol H=-81.2 HR=NIST

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

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

[ 0, 0, 0, 1.4213000535964966, 0, 0, 1.808500051498413, 0, 1.4814000129699707, 3.330199956893921, 0.0010000000474974513, 1.639799952507019, 3.7177999019622803, -0.0003000000142492354, 3.1240999698638916, 5.242599964141846, 0.0013000000035390258, 3.287100076675415, 5.632199764251709, -0.0019000000320374966, 4.771100044250488, 7.151400089263916, 0.0007999999797903001, 4.936999797821045, -0.33889999985694885, -0.0003000000142492354, -0.9139999747276306, 1.779099941253662, -0.9035999774932861, -0.5231999754905701, 1.7785999774932861, 0.90420001745224, -0.5227000117301941, 1.3558000326156616, 0.8787000179290771, 1.9811999797821045, 1.357800006866455, -0.8799999952316284, 1.9809000492095947, 3.767199993133545, -0.8812000155448914, 1.134600043296814, 3.765500068664551, 0.8859000205993652, 1.1376999616622925, 3.2797999382019043, 0.8808000087738037, 3.6298000812530518, 3.282599925994873, -0.8841999769210815, 3.6275999546051025, 5.679699897766113, -0.8784999847412109, 2.7792000770568848, 5.677000045776367, 0.8855999708175659, 2.7846999168395996, 5.19350004196167, 0.8784000277519226, 5.278200149536133, 5.19789981842041, -0.8870000243186951, 5.273600101470947, 7.607399940490723, -0.8798999786376953, 4.471199989318848, 7.603300094604492, 0.887499988079071, 4.478899955749512, 7.434599876403809, -0.003100000089034438, 5.99560022354126 ]

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

-339.7408

null

NIST

kJ/mol

null

-340.146648

kJ/mol

MOPAC_3199/PM7_reference

n-Heptyl cyanide

3,199

0

1

CCCCCCCC#N

3.1.0

CCCCCCCC#N

2024.03.5

CCCCCCCC#N

20240905

[ "PM7" ]

n-Heptyl cyanide H=-12.1 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 ]

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

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

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0769999027252197, 0, 1.4332000017166138, 3.6106998920440674, -0.002300000051036477, 1.4290000200271606, 4.156300067901611, -0.00139999995008111, 2.8629000186920166, 5.688700199127197, -0.005499999970197678, 2.8536999225616455, 6.236199855804443, -0.0044999998062849045, 4.291500091552734, 7.680500030517578, -0.009700000286102295, 4.284800052642822, 8.8371000289917, -0.014100000262260437, 4.281599998474121, -0.40149998664855957, -0.8830000162124634, 0.5092999935150146, -0.40130001306533813, 0.8845000267028809, 0.5070000290870667, -0.3961000144481659, -0.0012000000569969416, -1.0218000411987305, 1.905500054359436, -0.8823000192642212, -0.5512999892234802, 1.9053000211715698, 0.8831999897956848, -0.550000011920929, 1.6950000524520874, -0.8808000087738037, 1.982100009918213, 1.698699951171875, 0.8834999799728394, 1.9803999662399292, 3.9848999977111816, -0.8859999775886536, 0.8784000277519226, 3.9874000549316406, 0.879800021648407, 0.8773999810218811, 3.7720999717712402, -0.8823000192642212, 3.41129994392395, 3.7778000831604004, 0.8842999935150146, 3.4077000617980957, 6.064599990844727, -0.8902999758720398, 2.303499937057495, 6.069200038909912, 0.8759999871253967, 2.3013999462127686, 5.845600128173828, -0.8895000219345093, 4.849100112915039, 5.85290002822876, 0.8853999972343445, 4.845799922943115 ]

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

-50.6264

null

NIST

kJ/mol

null

-49.39212

kJ/mol

MOPAC_3200/PM7_reference

n-Hexadecylcyclohexane

3,200

0

1

CCCCCCCCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCCCCCCCC1CCCCC1

20240905

[ "INT", "PM7" ]

n-Hexadecylcyclohexane H=-110.06 HR=NIST

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

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

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

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

-460.49104

null

NIST

kJ/mol

null

-460.432464

kJ/mol