molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2501/PM7_reference

Hexamethylphosphorous triamide

2,501

0

1

CN(P(N(C)C)N(C)C)C

3.1.0

CN(C)P(N(C)C)N(C)C

2024.03.5

CN(C)P(N(C)C)N(C)C

20240905

[ "PM7" ]

Hexamethylphosphorous triamide H=-32.0 HR=WHSMC03

[ 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 ]

[ 15, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7826999425888062, 0, 0, -0.4724000096321106, 0, -1.7664999961853027, -0.5227000117301941, -1.6445000171661377, 0.4163999855518341, 2.560699939727783, -0.7534999847412109, -1.031000018119812, 2.441699981689453, 1.3346999883651733, 0.19020000100135803, -1.920799970626831, -0.27869999408721924, -2.043800115585327, -0.10729999840259552, 1.249899983406067, -2.5118000507354736, -0.19339999556541443, -2.8190999031066895, -0.45179998874664307, -0.24639999866485596, -2.03410005569458, 1.8416999578475952, 2.194499969482422, -1.7883000373840332, -1.1447999477386475, 2.575700044631958, -0.2930000126361847, -2.0325000286102295, 3.6024999618530273, -0.8252999782562256, -0.6636000275611877, 2.5557000637054443, 1.9321000576019287, -0.7290999889373779, 1.9294999837875366, 1.9579999446868896, 0.9470999836921692, 3.4535000324249268, 1.1269999742507935, 0.5938000082969666, -2.299099922180176, -1.152899980545044, -1.4807000160217285, -2.6077001094818115, 0.5626000165939331, -1.8522000312805176, -1.9830000400543213, -0.5419999957084656, -3.1177000999450684, -0.6894000172615051, 2.1510000228881836, -2.253999948501587, 0.9656000137329102, 1.4911999702453613, -2.4172000885009766, -0.28209999203681946, 1.0299999713897705, -3.584399938583374, -0.22609999775886536, -2.5836000442504883, -1.5312000513076782, 0.7832000255584717, -3.28439998626709, -0.2401999980211258, -0.986299991607666, -3.569499969482422, -0.2621000111103058, 0.7932999730110168, -2.339400053024292, 2.0508999824523926, -0.517799973487854, -1.23580002784729, 2.559299945831299, -0.9133999943733215, -2.8926000595092773, 2.05679988861084 ]

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

-133.888

null

WHSMC03

kJ/mol

null

-34.47616

kJ/mol

MOPAC_2502/PM7_reference

Hexanedinitrile

2,502

0

1

N#CCCCCC#N

3.1.0

N#CCCCCC#N

2024.03.5

C(CCC#N)CC#N

20240905

[ "PM7" ]

Hexanedinitrile H=35.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.4443999528884888, 0, 0, 1.9824999570846558, 0, 1.440999984741211, 3.5134999752044678, -0.000699999975040555, 1.4361000061035156, 4.051799774169922, -0.00039999998989515007, 2.8773000240325928, 5.496399879455566, -0.004399999976158142, 2.875699996948242, 6.6529998779296875, -0.007400000002235174, 2.8740999698638916, -1.156599998474121, 0, -0.002400000113993883, 1.8336000442504883, 0.8866999745368958, -0.557200014591217, 1.8336000442504883, -0.8871999979019165, -0.5565999746322632, 1.5973000526428223, 0.8837000131607056, 1.9880000352859497, 1.5968999862670898, -0.8834999799728394, 1.9881999492645264, 3.8993000984191895, 0.8823999762535095, 0.8885999917984009, 3.8982999324798584, -0.8848999738693237, 0.8895999789237976, 3.665299892425537, 0.888700008392334, 3.4321999549865723, 3.66129994392395, -0.8859999775886536, 3.434999942779541 ]

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

149.3688

null

NIST

kJ/mol

null

150.862488

kJ/mol

MOPAC_2503/PM7_reference

Hexanoic acid, 6-amino-

2,503

0

1

NCCCCCC(=O)O

3.1.0

NCCCCCC(=O)O

2024.03.5

C(CCC(=O)O)CCN

20240905

[ "PM7" ]

Hexanoic acid, 6-amino- H=-115.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.2015000581741333, 0, 0, 2.1526999473571777, 0, 1.1520999670028687, 1.3801000118255615, -0.0430000014603138, 2.4728000164031982, 2.3447000980377197, -0.04149999842047691, 3.6635000705718994, 1.5666999816894531, -0.08250000327825546, 4.982500076293945, 2.5385000705718994, -0.08389999717473984, 6.1793999671936035, 1.8646999597549438, -0.12219999730587006, 7.489999771118164, 1.8941999673843384, 0.00139999995008111, -1.1720000505447388, 2.8489999771118164, -0.863099992275238, 1.069000005722046, 2.8048999309539795, 0.8995000123977661, 1.101699948310852, 0.6858000159263611, 0.8192999958992004, 2.536099910736084, 0.7286999821662903, -0.9398000240325928, 2.504300117492676, 3.030100107192993, -0.9082000255584717, 3.6010000705718994, 2.9885001182556152, 0.858299970626831, 3.632200002670288, 0.8838000297546387, 0.7843000292778015, 5.049499988555908, 0.9218000173568726, -0.9800000190734863, 5.0167999267578125, 3.2246999740600586, -0.957099974155426, 6.1203999519348145, 3.1842000484466553, 0.8215000033378601, 6.154200077056885, 1.26010000705719, 0.6712999939918518, 7.625500202178955, 1.3238999843597412, -0.9628000259399414, 7.610599994659424, 1.3181999921798706, 0.0026000000070780516, -1.9744000434875488 ]

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

-482.4152

null

NIST

kJ/mol

null

-480.7416

kJ/mol

MOPAC_2504/PM7_reference

Hexanoic acid

2,504

0

1

CCCCCC(=O)O

3.1.0

CCCCCC(=O)O

2024.03.5

CCCCCC(=O)O

20240905

[ "PM7" ]

Hexanoic acid H=-122.5 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, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.077199935913086, 0, 1.43340003490448, 3.6094000339508057, -0.0032999999821186066, 1.419700026512146, 4.1631999015808105, -0.003000000026077032, 2.847399950027466, 5.656700134277344, -0.008999999612569809, 2.8203999996185303, 6.142300128936768, -0.011300000362098217, 4.093599796295166, 6.408100128173828, -0.012000000104308128, 1.882699966430664, -0.40220001339912415, 0.8845000267028809, 0.5059999823570251, -0.40230000019073486, -0.8828999996185303, 0.5088000297546387, -0.39629998803138733, -0.0017000000225380063, -1.0218000411987305, 1.9052000045776367, 0.8823999762535095, -0.5519000291824341, 1.9053000211715698, -0.8827999830245972, -0.5511999726295471, 1.698099970817566, 0.8835999965667725, 1.9801000356674194, 1.6952999830245972, -0.8817999958992004, 1.9812999963760376, 3.991300106048584, 0.8752999901771545, 0.8616999983787537, 3.98799991607666, -0.8844000101089478, 0.8634999990463257, 3.7960000038146973, 0.8804000020027161, 3.4147000312805176, 3.7908999919891357, -0.8828999996185303, 3.417099952697754, 7.128699779510498, -0.015300000086426735, 4.142499923706055 ]

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

-512.54

null

NIST

kJ/mol

null

-510.937528

kJ/mol

MOPAC_2505/PM7_reference

Hexaphenyldigermane

2,505

0

1

c1ccc(cc1)[Ge]([Ge](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Ge](c2ccccc2)(c2ccccc2)[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Ge](C2=CC=CC=C2)(C3=CC=CC=C3)[Ge](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

Hexaphenyldigermane H=156.7 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3878999948501587, 0, 0, 2.065500020980835, 0, 1.2192000150680542, 1.3478000164031982, 0.006300000008195639, 2.4147000312805176, -0.04619999974966049, 0.005200000014156103, 2.3961000442504883, -0.7290999889373779, -0.00039999998989515007, 1.1791000366210938, -0.9101999998092651, 0.07999999821186066, -1.6800999641418457, -2.789099931716919, 0.3817000091075897, -1.4763000011444092, -3.6989998817443848, -0.5188999772071838, -2.007499933242798, -5.062900066375732, -0.2395000010728836, -1.9104000329971313, -5.492800235748291, 0.9289000034332275, -1.2831000089645386, -4.564000129699707, 1.819200038909912, -0.7451000213623047, -3.199700117111206, 1.5455000400543213, -0.8410999774932861, 1.1581000089645386, 2.926300048828125, -1.6456999778747559, -0.5184000134468079, -1.4206000566482544, -2.802999973297119, -1.05239999294281, -1.4402999877929688, -4.083899974822998, -0.7142000198364258, -2.4860999584198, -4.942599773406982, 0.14910000562667847, -3.49180006980896, -4.508999824523926, 0.6711000204086304, -3.4595999717712402, -3.216599941253662, 0.3346000015735626, -2.416300058364868, -2.3529000282287598, 0.6468999981880188, 3.3250999450683594, -0.41839998960494995, 1.5047999620437622, 3.9056999683380127, 0.5156000256538391, 2.8538999557495117, 4.079500198364258, 0.2087000012397766, 3.348099946975708, 3.681299924850464, -1.0325000286102295, 2.4941000938415527, 3.1008999347686768, -1.9713000059127808, -0.017400000244379044, 2.043800115585327, -2.870300054550171, 0.8906999826431274, 1.3495999574661255, -4.404799938201904, 0.4528999924659729, 1.6829999685287476, -5.67710018157959, 1.0771000385284424, 1.1009999513626099, -6.781400203704834, 2.1268999576568604, 0.20260000228881836, -6.596399784088135, 2.561199903488159, -0.11400000005960464, -5.309599876403809, 1.9394999742507935, 0.46309998631477356, -4.202600002288818, -1.5382000207901, 3.110599994659424, -3.3313000202178955, -2.545300006866455, 2.526400089263916, -4.086999893188477, -3.691999912261963, 3.2662999629974365, -4.374800205230713, -3.8136000633239746, 4.573500156402588, -3.9047000408172607, -2.789400100708008, 5.146599769592285, -3.152400016784668, -1.6390000581741333, 4.411399841308594, -2.86299991607666, 1.9514000415802002, 0.012500000186264515, -0.9330000281333923, 3.152400016784668, 0.005499999970197678, 1.23580002784729, 1.8777999877929688, 0.013299999758601189, 3.364300012588501, -0.6028000116348267, 0.00839999970048666, 3.3299999237060547, -1.8193999528884888, -0.004999999888241291, 1.1653000116348267, -3.36299991607666, -1.4348000288009644, -2.4946000576019287, -5.789599895477295, -0.9330000281333923, -2.325700044631958, -6.555699825286865, 1.1481000185012817, -1.2135000228881836, -4.9019999504089355, 2.730799913406372, -0.25859999656677246, -2.4755001068115234, 2.249799966812134, -0.4318999946117401, -1.7157000303268433, -0.647599995136261, -4.429299831390381, -1.1161999702453613, -2.5109000205993652, -5.952199935913086, 0.4171999990940094, -4.3028998374938965, -5.182000160217285, 1.3416999578475952, -4.246799945831299, -2.8810999393463135, 0.7408999800682068, -2.392699956893921, -1.3414000272750854, -0.4043000042438507, 3.177500009536743, -0.17100000381469727, 1.1225999593734741, 4.213699817657471, 1.4855999946594238, 3.522599935531616, 4.526700019836426, 0.940500020980835, 4.399400234222412, 3.823199987411499, -1.270300030708313, 2.8798999786376953, 2.7939999103546143, -2.9437999725341797, -0.365200012922287, 2.3889000415802, -5.822500228881836, 0.7429999709129333, 1.348099946975708, -7.785900115966797, 2.608099937438965, -0.2547000050544739, -7.457900047302246, 3.3777999877929688, -0.8176000118255615, -5.1682000160217285, 2.2702999114990234, 0.20180000364780426, -3.1975998878479004, -2.459199905395508, 1.4996000528335571, -4.442399978637695, -4.493800163269043, 2.819999933242798, -4.957499980926514, -4.710999965667725, 5.146999835968018, -4.124899864196777, -2.885999917984009, 6.166999816894531, -2.79010009765625, -0.8367999792098999, 4.861400127410889, -2.277600049972534 ]

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

655.6328

null

NIST

kJ/mol

null

569.517712

kJ/mol

MOPAC_2506/PM7_reference

Hexaphenyldistannane

2,506

0

1

c1ccc(cc1)[Sn]([Sn](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Sn](c2ccccc2)(c2ccccc2)[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

Hexaphenyldistannane H=204.3 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Sn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Sn", "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" ]

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

854.7912

null

NIST

kJ/mol

null

691.146592

kJ/mol

MOPAC_2507/PM7_reference

Hexyl cyclopentane

2,507

0

1

CCCCCCC1CCCC1

3.1.0

CCCCCCC1CCCC1

2024.03.5

CCCCCCC1CCCC1

20240905

[ "PM7" ]

Hexyl cyclopentane H=-50.07 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 ]

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

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

[ -0.003599999938160181, -0.026000000536441803, -0.05460000038146973, 1.5135999917984009, -0.030799999833106995, 0.22089999914169312, 1.9910000562667847, 1.4325000047683716, 0.1656000018119812, 0.7179999947547913, 2.30430006980896, 0.17919999361038208, -0.375, 1.413699984550476, -0.44699999690055847, 0.8859000205993652, 3.6150999069213867, -0.5968000292778015, 1.8278000354766846, 4.579999923706055, 0.13439999520778656, 1.9766000509262085, 5.888999938964844, -0.651199996471405, 2.9233999252319336, 6.852099895477295, 0.0754999965429306, 3.0694000720977783, 8.16450023651123, -0.7063000202178955, 4.0254998207092285, 9.120699882507324, 0.0066999997943639755, -0.5612999796867371, -0.3409000039100647, 0.8429999947547913, -0.2703999876976013, -0.7382000088691711, -0.8495000004768372, 1.7300000190734863, -0.4799000024795532, 1.2036999464035034, 2.0478999614715576, -0.6445000171661377, -0.5217999815940857, 2.6526999473571777, 1.6761000156402588, 1.0097999572753906, 2.5778000354766846, 1.6133999824523926, -0.7505000233650208, 0.44200000166893005, 2.532599925994873, 1.2336000204086304, -1.3782000541687012, 1.691499948501587, -0.093299999833107, -0.38749998807907104, 1.523900032043457, -1.5441999435424805, -0.10289999842643738, 4.0920000076293945, -0.7372000217437744, 1.267799973487854, 3.4103000164031982, -1.6146999597549438, 1.4428999423980713, 4.78849983215332, 1.149899959564209, 2.8178000450134277, 4.107699871063232, 0.2761000096797943, 0.9866999983787537, 6.362500190734863, -0.7888000011444092, 2.357100009918213, 5.679500102996826, -1.6680999994277954, 2.5459001064300537, 7.059800148010254, 1.0938999652862549, 3.9144999980926514, 6.3805999755859375, 0.21050000190734863, 2.0796000957489014, 8.642600059509277, -0.8307999968528748, 3.4361000061035156, 7.956900119781494, -1.7293000221252441, 3.6682000160217285, 9.3681001663208, 1.0125000476837158, 5.025100231170654, 8.684300422668457, 0.10989999771118164, 4.131899833679199, 10.060999870300293, -0.5457000136375427 ]

[ 1, 13, 1, 1, 5, 1, 1, 2, 1, 1, 12, 1, 2, 15, 1, 2, 3, 1, 2, 14, 1, 3, 17, 1, 3, 4, 1, 3, 16, 1, 4, 6, 1, 4, 5, 1, 4, 18, 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, 26, 1, 8, 25, 1, 8, 9, 1, 9, 10, 1, 9, 28, 1, 9, 27, 1, 10, 30, 1, 10, 29, 1, 10, 11, 1, 11, 33, 1, 11, 32, 1, 11, 31, 1 ]

-209.49288

null

NIST

kJ/mol

null

-216.43832

kJ/mol

MOPAC_2508/PM7_reference

Hexylcyclohexane

2,508

0

1

CCCCCCC1CCCCC1

3.1.0

CCCCCCC1CCCCC1

2024.03.5

CCCCCCC1CCCCC1

20240905

[ "PM7" ]

Hexylcyclohexane H=-60.8 HR=NIST

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

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.5341999530792236, 0, 0, 2.0764000415802, 0, 1.4357000589370728, 1.5281000137329102, -1.2014000415802002, 2.217099905014038, -0.005900000222027302, -1.190500020980835, 2.214600086212158, -0.539900004863739, -1.2192000150680542, 0.771399974822998, -2.0785000324249268, -1.2080999612808228, 0.753000020980835, -2.6582000255584717, -2.5676000118255615, 1.1628999710083008, -4.1915998458862305, -2.5255000591278076, 1.1561000347137451, -4.772600173950195, -3.8879001140594482, 1.5541000366210938, -6.306300163269043, -3.8473000526428223, 1.5535000562667847, -6.888800144195557, -5.203800201416016, 1.9500999450683594, -0.37790000438690186, 0.9329000115394592, 0.4562999904155731, -0.3765999972820282, -0.009800000116229057, -1.0384999513626099, 1.9105000495910645, -0.8859999775886536, -0.5444999933242798, 1.9132000207901, 0.8806999921798706, -0.5490000247955322, 1.794800043106079, 0.940500020980835, 1.9443000555038452, 3.1807000637054443, -0.025100000202655792, 1.4248000383377075, 1.905500054359436, -1.1830999851226807, 3.255500078201294, 1.9000999927520752, -2.1428000926971436, 1.7723000049591064, -0.3921999931335449, -2.0555999279022217, 2.782399892807007, -0.3779999911785126, -0.2904999852180481, 2.7370998859405518, -0.17560000717639923, -2.1470000743865967, 0.2705000042915344, -2.438199996948242, -0.9447000026702881, -0.2599000036716461, -2.4591000080108643, -0.4140999913215637, 1.4213999509811401, -2.2932000160217285, -2.851799964904785, 2.1675000190734863, -2.296999931335449, -3.355299949645996, 0.475600004196167, -4.558300018310547, -2.235100030899048, 0.15399999916553497, -4.551400184631348, -1.742799997329712, 1.8495999574661255, -4.4029998779296875, -4.180600166320801, 2.5546000003814697, -4.41540002822876, -4.670499801635742, 0.8592000007629395, -6.676499843597412, -3.5552000999450684, 0.5526000261306763, -6.664299964904785, -3.0643999576568604, 2.248500108718872, -7.984000205993652, -5.180600166320801, 1.9530999660491943, -6.56279993057251, -5.501800060272217, 2.952899932861328, -6.577899932861328, -5.991499900817871, 1.2547999620437622 ]

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

-254.3872

null

NIST

kJ/mol

null

-246.910392

kJ/mol

MOPAC_2509/PM7_reference

Hf(II)(NH3)6

2,509

2

1

[NH3][Hf+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Hf]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Hf]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Hf(II)(NH3)6 H=241.1 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 ]

[ 72, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Hf", "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, 2.3736000061035156, 0, 0, 0.10090000182390213, 0, -2.362499952316284, -1.6712000370025635, -1.516800045967102, -0.7361999750137329, -1.6405999660491943, 0.7900999784469604, 1.514799952507019, 0.6460000276565552, -1.6258000135421753, 1.5889999866485596, -0.1746000051498413, -2.0406999588012695, 2.0302000045776367, 1.2172000408172607, -1.228600025177002, 2.335900068283081, -1.215499997138977, 1.2424999475479126, 2.3252999782562256, -2.2021000385284424, 0.014800000004470348, 1.8667000532150269, -2.397599935531616, -1.0520999431610107, -1.2817000150680542, -1.288599967956543, -2.272200107574463, -1.305400013923645, 0.2214999943971634, -0.9330000281333923, -2.756999969482422, 0.8892999887466431, 0.5626999735832214, -2.6821999549865723, 2.7355000972747803, 0.6549999713897705, -0.692300021648407, 2.757499933242798, -0.9169999957084656, -0.2305999994277954, 0.18369999527931213, 2.359999895095825, 0.004600000102072954, -0.6758999824523926, 2.8108999729156494, -0.31119999289512634, 0.9265999794006348, 2.660599946975708, -0.6265000104904175, 2.7548999786376953, 0.27970001101493835, 0.90420001745224, -0.7426000237464905, 0.40610000491142273, -2.7702999114990234, -2.1310999393463135, -1.9526000022888184, 0.06270000338554382, -2.2864999771118164, 1.455299973487854, 1.0892000198364258, 1.174299955368042, -2.3884999752044678, 1.1627000570297241, 0.40860000252723694, 2.7300000190734863, 0.9286999702453613 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 17, 1, 1, 5, 1, 1, 6, 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, 23, 1, 5, 10, 1, 5, 9, 1, 6, 24, 1, 6, 7, 1, 6, 8, 1, 17, 19, 1, 17, 18, 1, 17, 25, 1 ]

1,008.7624

null

PW91D

kJ/mol

null

1,076.463704

kJ/mol

MOPAC_2510/PM7_reference

Hg(I)HgO (HGFLAC10)

2,510

0

1

FC([C]1O[Hg](O1)[Hg]1O[C](O1)C(F)(F)F)(F)F

3.1.0

FC(F)(F)[C-]1O[Hg]([Hg]2O[C-](C(F)(F)F)O2)O1

2024.03.5

[C]1(C(F)(F)F)O[Hg](O1)[Hg]2O[C](C(F)(F)F)O2

20240905

[ "PM7" ]

Hg(I)HgO (HGFLAC10) H=-463.3 HR=PW91D

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

[ 80, 80, 8, 9, 9, 8, 8, 6, 6, 8, 9, 9, 9, 6, 6, 9 ]

[ "Hg", "Hg", "O", "F", "F", "O", "O", "C", "C", "O", "F", "F", "F", "C", "C", "F" ]

[ 0, 0, 0, 2.61899995803833, 0, 0, -2.2690000534057617, 0, -0.00009999999747378752, -4.583600044250488, 1.1693999767303467, -1.0638999938964844, -3.7808001041412354, 3.101799964904785, -0.7103999853134155, -1.3525999784469604, 1.9503999948501587, -0.26649999618530273, 4.63640022277832, -0.5995000004768372, 0.9621000289916992, 5.293499946594238, -0.10170000046491623, 0.013500000350177288, 6.8231000900268555, -0.16140000522136688, 0.014100000262260437, 4.682400226593018, 0.4424999952316284, -0.9409000277519226, 7.284800052642822, -1.1866999864578247, -0.6929000020027161, 7.331299781799316, -0.2912999987602234, 1.2330000400543213, 7.376200199127197, 0.9279000163078308, -0.5041000247001648, -2.3773000240325928, 1.2506999969482422, -0.17270000278949738, -3.7822999954223633, 1.854699969291687, -0.2572999894618988, -4.3871002197265625, 1.8907999992370605, 0.9247000217437744 ]

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

-1,938.4472

null

PW91D

kJ/mol

null

-1,840.06044

kJ/mol

MOPAC_2511/PM7_reference

Hg(II)Br2 (ACNHGB)

2,511

0

1

Br[Hg]Br

3.1.0

Br[Hg]Br

2024.03.5

Br[Hg]Br

20240905

[ "PM7" ]

Hg(II)Br2 (ACNHGB) H=-23.6 HR=PW91D

[ 1, 2, 3 ]

[ 80, 35, 35 ]

[ "Hg", "Br", "Br" ]

[ 0, 0, 0, 2.36929988861084, 0, 0, -2.3682000637054443, 0, -0.07339999824762344 ]

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

-98.7424

null

PW91D

kJ/mol

null

-74.512856

kJ/mol

MOPAC_2512/PM7_reference

Hg(II)Br4(2-) (BOPGOC11)

2,512

-2

1

Br[Hg-2](Br)(Br)Br

3.1.0

Br[Hg](Br)(Br)Br

2024.03.5

Br[Hg](Br)(Br)Br

20240905

[ "CHARGE=-2", "PM7" ]

Hg(II)Br4(2-) (BOPGOC11) H=-123.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 80, 35, 35, 35, 35 ]

[ "Hg", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.539900064468384, 0, 0, -0.8457000255584717, 0, -2.395400047302246, -0.839900016784668, -2.076900005340576, 1.1958999633789062, -0.8546000123023987, 2.0703001022338867, 1.1974999904632568 ]

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

-518.3976

null

PW91D

kJ/mol

null

-548.380144

kJ/mol

MOPAC_2513/PM7_reference

Hg(II)C2 (BEGVEO)

2,513

0

1

c1coc(c1)[Hg]c1ccco1

3.1.0

c1coc([Hg]c2ccco2)c1

2024.03.5

C1=COC(=C1)[Hg]C2=CC=CO2

20240905

[ "PM7" ]

Hg(II)C2 (BEGVEO) H=17.5 HR=PW91D

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

[ 80, 6, 6, 6, 6, 8, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9840999841690063, 0, 0, 2.9683001041412354, 0, 0.953499972820282, 4.226200103759766, -0.002199999988079071, 0.2451999932527542, 3.920099973678589, -0.0038999998942017555, -1.0867999792099, 2.550299882888794, -0.0026000000070780516, -1.2625999450683594, -1.9839999675750732, -0.011800000444054604, 0.016699999570846558, -2.9763998985290527, -0.08590000122785568, -0.9253000020980835, -2.5390000343322754, 0.07599999755620956, 1.2812000513076782, -4.228099822998047, -0.042399998754262924, -0.2069000005722046, -3.9103000164031982, 0.054999999701976776, 1.1187000274658203, 4.465799808502197, -0.006000000052154064, -1.9989999532699585, -2.891400098800659, -0.16169999539852142, -1.9883999824523926, -5.195099830627441, -0.0812000036239624, -0.6593000292778015, -4.448200225830078, 0.11739999800920486, 2.033400058746338, 2.8726999759674072, 0.0015999999595806003, 2.0185000896453857, 5.189199924468994, -0.002400000113993883, 0.7077999711036682 ]

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

73.22

null

PW91D

kJ/mol

null

64.885472

kJ/mol

MOPAC_2514/PM7_reference

Hg(II)CBr (BIYFOE)

2,514

0

1

Br[Hg]C(C=O)([Hg]Br)[Hg]Br

3.1.0

O=CC([Hg]Br)([Hg]Br)[Hg]Br

2024.03.5

C(=O)C([Hg]Br)([Hg]Br)[Hg]Br

20240905

[ "PM7" ]

Hg(II)CBr (BIYFOE) H=-27.1 HR=PW91D

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

[ 80, 6, 35, 35, 35, 6, 8, 1, 80, 80 ]

[ "Hg", "C", "Br", "Br", "Br", "C", "O", "H", "Hg", "Hg" ]

[ 0, 0, 0, 2.0376999378204346, 0, 0, -2.403599977493286, 0, -0.00570000009611249, 3.5176000595092773, -1.8372000455856323, 3.759399890899658, 3.4228999614715576, -2.4742000102996826, -3.428299903869629, 2.575900077819824, 1.3860000371932983, -0.17090000212192535, 3.255500078201294, 1.659500002861023, -1.1398999691009521, 2.3664000034332275, 2.1735000610351562, 0.5701000094413757, 2.7072999477386475, -0.8539999723434448, 1.7203999757766724, 2.700500011444092, -1.097599983215332, -1.594499945640564 ]

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

-113.3864

null

PW91D

kJ/mol

null

-124.528392

kJ/mol

MOPAC_2515/PM7_reference

Hg(II)CCl (BIYFIY)

2,515

0

1

Cl[Hg]C(C=O)([Hg]Cl)[Hg]Cl

3.1.0

O=CC([Hg]Cl)([Hg]Cl)[Hg]Cl

2024.03.5

C(=O)C([Hg]Cl)([Hg]Cl)[Hg]Cl

20240905

[ "PM7" ]

Hg(II)CCl (BIYFIY) H=-42.3 HR=PW91D

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

[ 80, 17, 6, 17, 17, 6, 8, 1, 80, 80 ]

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

[ 0, 0, 0, 2.2808001041412354, 0, 0, -2.030900001525879, 0, -0.0010999999940395355, -3.460200071334839, 2.763400077819824, 2.986799955368042, -3.3694000244140625, 1.3221999406814575, -3.8863000869750977, -2.5660998821258545, -1.3812999725341797, 0.251800000667572, -3.2437000274658203, -1.9359999895095825, -0.5871000289916992, -2.349299907684326, -1.90339994430542, 1.1970000267028809, -2.6981000900268555, 1.3137999773025513, 1.3976000547409058, -2.6898000240325928, 0.5882999897003174, -1.8384000062942505 ]

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

-176.9832

null

PW91D

kJ/mol

null

-204.735672

kJ/mol

MOPAC_2516/PM7_reference

Hg(II)CCl (CLHGMA)

2,516

0

1

Cl[Hg]C[Hg]Cl

3.1.0

Cl[Hg]C[Hg]Cl

2024.03.5

C([Hg]Cl)[Hg]Cl

20240905

[ "PM7" ]

Hg(II)CCl (CLHGMA) H=-18.1 HR=PW91D

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

[ 80, 17, 6, 80, 17, 1, 1 ]

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

[ 0, 0, 0, 2.288100004196167, 0, 0, -2.0394999980926514, 0, -0.06960000097751617, -2.74780011177063, 0.01850000023841858, 1.8432999849319458, -3.6166000366210938, 0.03759999945759773, 3.9595999717712402, -2.4154999256134033, 0.8812000155448914, -0.6367999911308289, -2.4193999767303467, -0.887499988079071, -0.6233000159263611 ]

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

-75.7304

null

PW91D

kJ/mol

null

-25.112368

kJ/mol

MOPAC_2517/PM7_reference

Hg(II)Cl2 (BITHIV10)

2,517

0

1

Cl[Hg]Cl

3.1.0

Cl[Hg]Cl

2024.03.5

Cl[Hg]Cl

20240905

[ "PM7" ]

Hg(II)Cl2 (BITHIV10) H=-32.0 HR=PW91D

[ 1, 2, 3 ]

[ 80, 17, 17 ]

[ "Hg", "Cl", "Cl" ]

[ 0, 0, 0, 2.248199939727783, 0, 0, -2.2481000423431396, 0, -0.00279999990016222 ]

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

-133.888

null

PW91D

kJ/mol

null

-105.825912

kJ/mol

MOPAC_2518/PM7_reference

Hg(II)Cl2S2 (CTSCHG)

2,518

0

1

NNC(=[NH2])S[Hg](SC(=[NH2])NN)(Cl)Cl

3.1.0

NNC(=[NH2+])S[Hg](Cl)(Cl)SC(=[NH2+])NN

2024.03.5

C(=[NH2])(NN)S[Hg](SC(=[NH2])NN)(Cl)Cl

20240905

[ "PM7" ]

Hg(II)Cl2S2 (CTSCHG) H=11.4 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 ]

[ 80, 17, 6, 16, 7, 7, 6, 1, 1, 17, 16, 7, 7, 7, 1, 1, 1, 1, 1, 1, 7, 1, 1 ]

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

[ 0, 0, 0, 2.3417000770568848, 0, 0, 1.59660005569458, 0, -2.8940999507904053, -0.5834000110626221, -2.5452001094818115, 0.10189999639987946, -2.9021999835968018, -2.405100107192993, 1.417099952697754, -3.0399999618530273, -2.0020999908447266, -0.9139000177383423, -2.3087000846862793, -2.2527999877929688, 0.20489999651908875, -2.33870005607605, -2.5374999046325684, 2.2715001106262207, -3.934499979019165, -1.5490000247955322, -0.8838000297546387, -2.150700092315674, 0.5956000089645386, 0.7572000026702881, -0.09130000323057175, 0.34380000829696655, -2.566800117492676, 2.0111000537872314, -1.3171000480651855, -2.894399881362915, 2.4440999031066895, 0.9771000146865845, -3.2532999515533447, 3.4179000854492188, -1.5053999423980713, -2.8148000240325928, 1.4223999977111816, -2.014699935913086, -2.419100046157837, 3.432300090789795, 0.7944999933242798, -3.370500087738037, -4.8927998542785645, -2.411600112915039, 1.1748000383377075, -4.267099857330322, -0.9395999908447266, 1.6721999645233154, 3.7004001140594482, -1.6887999773025513, -1.8446999788284302, 3.6626999378204346, -2.3052000999450684, -3.398400068283081, -4.192699909210205, -1.960800051689148, 1.7603000402450562, -2.5625, -1.9234999418258667, -1.8056000471115112, 2.148200035095215, 1.9395999908447266, -3.288800001144409 ]

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

47.6976

null

PW91D

kJ/mol

null

9.60228

kJ/mol

MOPAC_2519/PM7_reference

Hg(II)Cl3(-) (DOTLIH)

2,519

-1

1

Cl[Hg-](Cl)Cl

3.1.0

Cl[Hg](Cl)Cl

2024.03.5

Cl[Hg](Cl)Cl

20240905

[ "CHARGE=-1", "PM7" ]

Hg(II)Cl3(-) (DOTLIH) H=-133.4 HR=PW91D

[ 1, 2, 3, 4 ]

[ 80, 17, 17, 17 ]

[ "Hg", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.327899932861328, 0, 0, -1.160599946975708, 0, -2.017699956893921, -1.1663999557495117, 0.0017000000225380063, 2.0141000747680664 ]

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

-558.1456

null

PW91D

kJ/mol

null

-553.810976

kJ/mol

MOPAC_2520/PM7_reference

Hg(II)Cl4(2-) (BEGZIW)

2,520

-2

1

Cl[Hg-2](Cl)(Cl)Cl

3.1.0

Cl[Hg](Cl)(Cl)Cl

2024.03.5

Cl[Hg](Cl)(Cl)Cl

20240905

[ "CHARGE=-2", "PM7" ]

Hg(II)Cl4(2-) (BEGZIW) H=-144.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 80, 17, 17, 17, 17 ]

[ "Hg", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.424099922180176, 0, 0, -0.807699978351593, 0, -2.28629994392395, -0.816100001335144, -1.9769999980926514, 1.1412999629974365, -0.8029999732971191, 1.9809000492095947, 1.1445000171661377 ]

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

-605.8432

null

PW91D

kJ/mol

null

-612.575256

kJ/mol

MOPAC_2521/PM7_reference

Hg(II)Cl4(2-) (DEYMUP)

2,521

-2

1

Cl[Hg](Cl)Cl.Cl[Hg-2](Cl)Cl

3.1.0

Cl[Hg](Cl)Cl.Cl[Hg](Cl)Cl

2024.03.5

Cl[Hg](Cl)Cl.Cl[Hg](Cl)Cl

20240905

[ "CHARGE=-2", "PM7" ]

Hg(II)Cl4(2-) (DEYMUP) H=-222.4 HR=PW91D

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

[ 80, 80, 17, 17, 17, 17, 17, 17 ]

[ "Hg", "Hg", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.678999900817871, 0, 0, -1.3459999561309814, 0, -1.9413000345230103, 1.8335000276565552, -1.6618000268936157, 0.03240000084042549, 5.011000156402588, -0.027400000020861626, 1.9505000114440918, 5.024600028991699, -0.01979999989271164, -1.9416999816894531, 1.844499945640564, 1.6641000509262085, -0.03449999913573265, -1.3319000005722046, 0.032499998807907104, 1.9502999782562256 ]

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

-930.5216

null

PW91D

kJ/mol

null

-927.513304

kJ/mol

MOPAC_2522/PM7_reference

Hg(II)CN(+) (BAVMUG)

2,522

1

C[CH+](C(=O)C)[Hg]N1[CH]C=CC=C1

3.1.0

CC(=O)C(C)[Hg]N1C=CC=C[CH-]1

2024.03.5

CC(C(=O)C)[Hg]N1C=CC=C[CH]1

20240905

[ "CHARGE=1", "PM7" ]

Hg(II)CN(+) (BAVMUG) H=138.6 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 ]

[ 6, 80, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.074399948120117, 0, 0, 4.249300003051758, 0, 0.21469999849796295, -0.6668999791145325, -0.7285000085830688, -1.1480000019073486, 4.81820011138916, -0.5993000268936157, 1.294100046157837, 6.202499866485596, -0.618399977684021, 1.4781999588012695, 7.02810001373291, -0.009399999864399433, 0.5354999899864197, 6.441500186920166, 0.6039000153541565, -0.5712000131607056, 5.052999973297119, 0.5936999917030334, -0.7075999975204468, 0.8172000050544739, -1.0406999588012695, 1.9285999536514282, -0.38530001044273376, 1.051900029182434, 0.05209999904036522, -1.944200038909912, -0.04610000178217888, 2.388200044631958, -2.289900064468384, -1.2329000234603882, 1.118299961090088, -1.5484999418258667, -1.74590003490448, 2.648900032043457, -0.43869999051094055, -0.2791999876499176, -2.12719988822937, -1.7659000158309937, -0.6843000054359436, -1.0568000078201294, -0.40459999442100525, -1.7942999601364136, -1.2156000137329102, 4.156199932098389, -1.0791000127792358, 2.0367000102996826, 6.6269001960754395, -1.111299991607666, 2.3608999252319336, 8.118599891662598, -0.012000000104308128, 0.6603999733924866, 7.060299873352051, 1.0917999744415283, -1.3327000141143799, 4.582300186157227, 1.0752999782562256, -1.5784000158309937, -0.19779999554157257, -0.7096999883651733, 1.3336999416351318, -1.551900029182434, -0.9470999836921692, 1.8824000358581543 ]

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

579.9024

null

PW91D

kJ/mol

null

623.047808

kJ/mol

MOPAC_2523/PM7_reference

Hg(II)I4(2-) (DUFHOB10)

2,523

-2

1

I[Hg-2](I)(I)I

3.1.0

I[Hg](I)(I)I

2024.03.5

I[Hg](I)(I)I

20240905

[ "CHARGE=-2", "PM7" ]

Hg(II)I4(2-) (DUFHOB10) H=-87.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 80, 53, 53, 53, 53 ]

[ "Hg", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.7065999507904053, 0, 0, -0.9016000032424927, 0, -2.550299882888794, -0.9014999866485596, -2.205399990081787, 1.2753000259399414, -0.9009000062942505, 2.212399959564209, 1.2759000062942505 ]

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

-365.6816

null

PW91D

kJ/mol

null

-435.081608

kJ/mol

MOPAC_2524/PM7_reference

Hg(II)N2 (HGACAM)

2,524

0

2

C[C]1N[Hg]2(O1)OC(=N2)C

3.1.0

CC1=N[Hg]2(N[C-](C)O2)O1

2024.03.5

C[C]1N[Hg]2(N=C(C)O2)O1

20240905

[ "PM7" ]

Hg(II)N2 (HGACAM) H=-19.4 HR=PW91D

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

[ 80, 7, 8, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.1166000366210938, 0, 0, 1.3645000457763672, 0, 1.9220999479293823, -1.9261000156402588, 0.6550999879837036, -0.6413999795913696, -2.453700065612793, -0.5458999872207642, -0.9440000057220459, -3.834399938583374, -0.7566999793052673, -1.4643000364303589, -1.6601999998092651, -1.50409996509552, -0.7465000152587891, 4.072000026702881, 0.9545000195503235, 2.282599925994873, 3.828900098800659, -0.7408999800682068, 2.7402000427246094, 4.605800151824951, -0.34049999713897705, 1.1857000589370728, -2.390500068664551, 1.5298999547958374, -0.7174999713897705, -3.9793999195098877, -0.2702000141143799, -2.4395999908447266, -4.5960001945495605, -0.367900013923645, -0.7734000086784363, -4.039100170135498, -1.8327000141143799, -1.603600025177002, 2.480299949645996, -0.019700000062584877, 1.246999979019165, 3.8097000122070312, -0.04179999977350235, 1.8860000371932983 ]

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

-81.1696

null

PW91D

kJ/mol

null

-42.680984

kJ/mol

MOPAC_2525/PM7_reference

Hg(II)NI2 (EWOREN)

2,525

0

1

I[Hg](N1C=CN(C=C1)[Hg](I)I)I

3.1.0

I[Hg](I)N1C=CN([Hg](I)I)C=C1

2024.03.5

C1=CN(C=CN1[Hg](I)I)[Hg](I)I

20240905

[ "PM7" ]

Hg(II)NI2 (EWOREN) H=27.2 HR=PW91D

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

[ 80, 53, 53, 7, 6, 1, 6, 1, 6, 7, 80, 53, 53, 6, 1, 1 ]

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

[ 0, 0, 0, 2.5599000453948975, 0, 0, -2.0007998943328857, 0, -1.5963000059127808, -0.7912999987602234, -0.00279999990016222, 2.2634999752044678, 0.065700002014637, -0.0008999999845400453, 3.30649995803833, 1.148800015449524, -0.0017999999690800905, 3.098299980163574, -2.1119000911712646, -0.002199999988079071, 2.543100118637085, -2.8276000022888184, -0.00419999985024333, 1.7038999795913696, -0.4004000127315521, 0.0013000000035390258, 4.63640022277832, -1.7211999893188477, 0.0020000000949949026, 4.915800094604492, -2.5129001140594482, 0.006899999920278788, 7.178199768066406, -5.072400093078613, 0.0215000007301569, 7.185299873352051, -0.5131999850273132, -0.004699999932199717, 8.775799751281738, -2.578399896621704, -0.00009999999747378752, 3.872999906539917, -3.661400079727173, 0.00039999998989515007, 4.081699848175049, 0.31450000405311584, 0.0026000000070780516, 5.47629976272583 ]

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

113.8048

null

PW91D

kJ/mol

null

130.574272

kJ/mol

MOPAC_2526/PM7_reference

Hg(II)O2 (HGACET10)

2,526

0

1

C[C]1O[Hg]2(O1)O[C](O2)C

3.1.0

C[C-]1O[Hg]2(O1)O[C-](C)O2

2024.03.5

C[C]1O[Hg]2(O1)O[C](C)O2

20240905

[ "PM7" ]

Hg(II)O2 (HGACET10) H=-170.3 HR=PW91D

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

[ 80, 8, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.2358999252319336, 0, 0, -2.3122000694274902, 0, -1.2548999786376953, -3.615299940109253, 0.0005000000237487257, -1.9615000486373901, 1.1921000480651855, -0.00139999995008111, 1.8890000581741333, -1.717900037765503, 1.0787999629974365, -0.9309999942779541, -1.7181999683380127, -1.0799000263214111, -0.9341999888420105, 3.705699920654297, -0.8981000185012817, 2.6217000484466553, 3.6791999340057373, 0.8723000288009644, 2.663800001144409, 4.457200050354004, 0.029100000858306885, 1.2970999479293823, -4.4116997718811035, -0.4090999960899353, -1.3172999620437622, -3.9168999195098877, 1.0157999992370605, -2.2660000324249268, -3.578700065612793, -0.632099986076355, -2.8640999794006348, 2.306299924850464, -0.0006000000284984708, 1.271299958229065, 3.601799964904785, 0.0010999999940395355, 1.9912999868392944 ]

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

-712.5352

null

PW91D

kJ/mol

null

-685.941696

kJ/mol

MOPAC_2527/PM7_reference

Hg(II)S2 (AQONOJ)

2,527

0

1

OC(=O)CS[Hg]SCC(=O)O

3.1.0

O=C(O)CS[Hg]SCC(=O)O

2024.03.5

C(C(=O)O)S[Hg]SCC(=O)O

20240905

[ "PM7" ]

Hg(II)S2 (AQONOJ) H=-163.8 HR=PW91D

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

[ 80, 16, 6, 8, 6, 8, 1, 1, 1, 16, 6, 6, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3589000701904297, 0, 0, 4.384900093078613, 0, 1.7597999572753906, 5.031400203704834, -0.9513000249862671, 2.0941998958587646, 2.881200075149536, 0.08309999853372574, 1.754699945449829, 5.058000087738037, 1.128100037574768, 1.406000018119812, 2.530900001525879, 1.0051000118255615, 2.2544000148773193, 2.4728000164031982, -0.7663000226020813, 2.3447999954223633, 4.509799957275391, 1.8605999946594238, 1.0499999523162842, -2.3522000312805176, 0.13740000128746033, -0.09650000184774399, -2.933199882507324, -1.3930000066757202, -0.9193999767303467, -4.436800003051758, -1.315999984741211, -0.9628000259399414, -5.189199924468994, -1.9311000108718872, -0.26269999146461487, -4.976399898529053, -0.5188000202178955, -1.9239000082015991, -4.347300052642822, 0.06379999965429306, -2.40120005607605, -2.5111000537872314, -1.5161000490188599, -1.9342999458312988, -2.6350998878479004, -2.2985000610351562, -0.3465000092983246 ]

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

-685.3392

null

PW91D

kJ/mol

null

-623.759088

kJ/mol

MOPAC_2528/PM7_reference

Hg(II)S2I2 (HGITUR)

2,528

0

1

NC(=[NH2])SI.NC(=[NH2])SI.[Hg]

3.1.0

NC(=[NH2+])SI.NC(=[NH2+])SI.[Hg]

2024.03.5

C(=[NH2])(N)SI.C(=[NH2])(N)SI.[Hg]

20240905

[ "PM7" ]

Hg(II)S2I2 (HGITUR) H=-10.5 HR=PW91D

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

[ 53, 80, 53, 16, 7, 16, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 6, 7 ]

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

[ 0, 0, 0, 2.6486001014709473, 0, 0, 5.29640007019043, 0, 0.11940000206232071, 6.036099910736084, 2.0114998817443848, -0.21819999814033508, -2.5799999237060547, -1.40339994430542, -3.788300037384033, -0.7279999852180481, -0.8356999754905701, -1.86489999294281, 6.5970001220703125, 3.6522998809814453, -0.4984999895095825, 5.767300128936768, 4.623499870300293, -0.9819999933242798, 7.887499809265137, 4.017099857330322, -0.24279999732971191, -0.6906999945640564, -2.5399999618530273, -5.124300003051758, -2.946199893951416, -1.7646000385284424, -4.641600131988525, -3.234999895095825, -0.9323999881744385, -3.1888999938964844, 6.035699844360352, 5.56820011138916, -1.1509000062942505, 4.813799858093262, 4.39169979095459, -1.1917999982833862, 8.260499954223633, 4.929699897766113, -0.38609999418258667, 8.526000022888184, 3.3287999629974365, 0.11550000309944153, 0.5424000024795532, -2.235599994659424, -3.997299909591675, -1.2767000198364258, -1.5045000314712524, -3.3940999507904053, -0.42570000886917114, -2.148099899291992, -4.246799945831299 ]

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

-43.932

null

PW91D

kJ/mol

null

-76.39984

kJ/mol

MOPAC_2529/PM7_reference

Hg(II)S2N2 (ENHGTC10)

2,529

0

1

[CH2]N[Hg](SC#N)(SC#N)N[CH2]

3.1.0

[CH2-]N[Hg](N[CH2-])(SC#N)SC#N

2024.03.5

[CH2]N[Hg](N[CH2])(SC#N)SC#N

20240905

[ "PM7" ]

Hg(II)S2N2 (ENHGTC10) H=121.7 HR=PW91D

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

[ 80, 7, 7, 16, 7, 7, 16, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.3689000606536865, 0, 0, 0.03819999843835831, 0, -2.3564000129699707, -0.7936999797821045, -2.2244999408721924, 0.4032999873161316, 0.984000027179718, -3.6774001121520996, -1.273900032043457, 2.080199956893921, 3.41510009765625, 0.1737000048160553, -0.4512999951839447, 2.2425999641418457, 0.7233999967575073, 4.23390007019043, -0.9406999945640564, 0.31790000200271606, 2.7444000244140625, -2.015700101852417, 0.33090001344680786, -1.2125999927520752, 1.6196999549865723, -2.693700075149536, -0.6121000051498413, 0.7799999713897705, -4.21120023727417, 2.782399892807007, 0.9322999715805054, -0.09690000116825104, 0.5878000259399414, -0.7468000054359436, -2.7825000286102295, 0.26179999113082886, -3.0745999813079834, -0.5925999879837036, 1.0464999675750732, 2.935699939727783, 0.3978999853134155, 3.14490008354187, -0.998199999332428, 0.2215999960899353, -0.6040999889373779, 0.8093000054359436, -3.1178998947143555 ]

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

509.1928

null

PW91D

kJ/mol

null

393.668376

kJ/mol

MOPAC_2530/PM7_reference

Hg(II)S4 (HGETCB10)

2,530

0

1

CCN([C]1S[Hg]2(S1)S[C](S2)N(CC)CC)CC

3.1.0

CCN(CC)[C-]1S[Hg]2(S1)S[C-](N(CC)CC)S2

2024.03.5

CCN(CC)[C]1S[Hg]2(S1)S[C](N(CC)CC)S2

20240905

[ "PM7" ]

Hg(II)S4 (HGETCB10) H=-9.2 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 80, 16, 16, 6, 6, 7, 16, 16, 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, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.533099889755249, 0, 0, 0.8331000208854675, 0, -2.3929998874664307, -5.437600135803223, -1.4012999534606934, 1.7812000513076782, -3.422600030899048, 1.4413000345230103, 4.54040002822876, -3.545099973678589, 0.013399999588727951, 2.519399881362915, -2.5355000495910645, 0, 0, -0.8338000178337097, 0.00860000029206276, 2.3912999629974365, 2.4644999504089355, -0.0026000000070780516, -1.7516000270843506, 3.5443999767303467, -0.006000000052154064, -2.518399953842163, 4.916800022125244, -0.016599999740719795, -1.967900037765503, 3.477299928665161, -0.00419999985024333, -3.995500087738037, 5.426400184631348, 1.4084999561309814, -1.753600001335144, 3.441200017929077, -1.4327000379562378, -4.53849983215332, -5.577000141143799, 0.593500018119812, 2.6673998832702637, -4.9517998695373535, 0.5842000246047974, 1.0056999921798706, -4.360400199890137, -0.5284000039100647, 4.399099826812744, -2.5866000652313232, -0.569599986076355, 4.344699859619141, -6.462500095367432, -1.3949999809265137, 1.3904999494552612, -4.823299884796143, -1.9630999565124512, 1.0611000061035156, -5.4394001960754395, -1.9708000421524048, 2.716900110244751, -4.305799961090088, 2.0244998931884766, 4.258699893951416, -2.5404999256134033, 1.985200047492981, 4.1697001457214355, -3.357599973678589, 1.4384000301361084, 5.6356000900268555, 4.94980001449585, -0.5920000076293945, -1.010200023651123, 5.581299781799316, -0.5701000094413757, -2.670799970626831, 2.5845999717712402, 0.5699999928474426, -4.346099853515625, 4.3607001304626465, 0.545799970626831, -4.394199848175049, 4.800899982452393, 1.9593000411987305, -1.0348999500274658, 5.438700199127197, 1.9883999824523926, -2.682800054550171, 6.446000099182129, 1.4014999866485596, -1.3487000465393066, 2.553100109100342, -1.9785000085830688, -4.1855998039245605, 3.4000000953674316, -1.4321999549865723, -5.634699821472168, 4.319200038909912, -2.013700008392334, -4.236400127410889, -2.466200113296509, 0.008200000040233135, 1.7511999607086182, -4.918600082397461, 0.023800000548362732, 1.972100019454956, -3.4739999771118164, 0.013399999588727951, 3.996500015258789 ]

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

-38.4928

null

PW91D

kJ/mol

null

61.061296

kJ/mol

MOPAC_2531/PM7_reference

Hg(II)S4 (HGTHUR)

2,531

0

1

N#CS[Hg](SC(=[NH2])N)(SC(=[NH2])N)SC#N

3.1.0

N#CS[Hg](SC#N)(SC(N)=[NH2+])SC(N)=[NH2+]

2024.03.5

C(#N)S[Hg](SC#N)(SC(=[NH2])N)SC(=[NH2])N

20240905

[ "PM7" ]

Hg(II)S4 (HGTHUR) H=76.4 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 ]

[ 80, 16, 16, 16, 7, 7, 7, 7, 7, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.3987998962402344, 0, 0, -1.739300012588501, 0, -1.673799991607666, -0.9035999774932861, 1.8503999710083008, 1.7580000162124634, 2.8712000846862793, -0.6660000085830688, 2.7219998836517334, -4.06879997253418, -0.6718000173568726, -0.19249999523162842, -0.9165999889373779, 2.834199905395508, 4.214200019836426, 0.4339999854564667, 0.9598000049591064, 3.9783999919891357, -2.966599941253662, -3.08870005607605, 1.5200999975204468, -2.9560000896453857, -1.0097999572753906, 2.5741000175476074, -0.5396999716758728, -1.969599962234497, 1.8133000135421753, -0.6729000210762024, 2.934999942779541, 5.179299831390381, -1.5068999528884888, 3.555299997329712, 3.8268001079559326, 0.6890000104904175, 0.9842000007629395, 4.949900150299072, 0.8453999757766724, 0.18799999356269836, 3.4621999263763428, -2.4867000579833984, -3.8724000453948975, 1.1018999814987183, -3.969599962234497, -3.086400032043457, 1.437600016593933, -3.9479000568389893, -0.8817999958992004, 2.4363999366760254, -2.4609999656677246, -0.19859999418258667, 2.9117000102996826, 2.677299976348877, -0.3937999904155731, 1.6094000339508057, -3.1070001125335693, -0.3885999917984009, -0.7822999954223633, -0.39649999141693115, 1.8601000308990479, 3.4089999198913574, -2.2701001167297363, -2.010999917984009, 1.9601999521255493 ]

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

319.6576

null

PW91D

kJ/mol

null

257.88084

kJ/mol

MOPAC_2532/PM7_reference

Histidine

2,532

0

1

NC(C(=O)O)Cc1c[nH]cn1

3.1.0

NC(Cc1c[nH]cn1)C(=O)O

2024.03.5

C(C(C(=O)O)N)C1=CNC=N1

20240905

[ "PM7" ]

Histidine HR=PW91D H=-63.5

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

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

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

[ 0.21969999372959137, -0.15569999814033508, 0.3005000054836273, 1.1829999685287476, -0.05570000037550926, 0.021700000390410423, 1.6692999601364136, 1.3228000402450562, 0.17520000040531158, 0.9750000238418579, 2.2476000785827637, -0.8234999775886536, 1.2127000093460083, 2.3989999294281006, -1.9915000200271606, 3.1898000240325928, 1.3509000539779663, -0.08060000091791153, 3.824199914932251, 2.5826001167297363, 0.43549999594688416, 5.160399913787842, 2.7767999172210693, 0.796999990940094, 5.268499851226807, 4.113100051879883, 1.1858999729156494, 4.003399848937988, 4.686299800872803, 1.051900029182434, 3.127500057220459, 3.7744998931884766, 0.6026999950408936, 3.396399974822998, 1.2515000104904175, -1.1728999614715576, 5.986100196838379, 2.1005001068115234, 0.8036999702453613, 6.101500034332275, 4.557000160217285, 1.4953999519348145, 3.78439998626709, 5.715099811553955, 1.2792999744415283, 3.644200086593628, 0.4499000012874603, 0.39489999413490295, 1.4526000022888184, 1.6699999570846558, 1.2244999408721924, 1.305799961090088, -0.4092000126838684, -0.9143000245094299, -0.08889999985694885, 2.846299886703491, -0.2354000061750412, -0.5432999730110168, 3.5083999633789062, -0.8111000061035156 ]

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

-265.684

null

PW91D

kJ/mol

null

-249.014944

kJ/mol

MOPAC_2533/PM7_reference

HOBO

2,533

0

1

[O][B]O

3.1.0

[O-][BH2-]O

2024.03.5

[B](O)[O]

20240905

[ "PM7" ]

HOBO H=-134.3 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 8, 5, 8, 1 ]

[ "O", "B", "O", "H" ]

[ 0, 0, 0, 1.3517999649047852, 0, 0, 2.532599925994873, 0, 0.07959999889135361, -0.5501999855041504, 0.002300000051036477, -0.7662000060081482 ]

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

-561.9112

null

WEPS1982

kJ/mol

null

-551.488856

kJ/mol

MOPAC_2534/PM7_reference

HOClO3

2,534

0

1

[O]Cl.[O].[O].[OH]

3.1.0

[O-2].[O-2].[O-]Cl.[OH-]

2024.03.5

[OH].[O].[O].[O]Cl

20240905

[ "PM7" ]

HOClO3 H=1.2 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.432800054550171, 0, 0, -0.569100022315979, 0, -1.3157999515533447, -0.6116999983787537, -0.8950999975204468, 0.9319999814033508, -0.37299999594688416, 1.4607000350952148, 0.5440000295639038, -0.2150000035762787, 2.330899953842163, 0.10989999771118164 ]

[ 1, 4, 1, 5, 6, 1 ]

5.0208

null

WHSMC03

kJ/mol

null

33.467816

kJ/mol

MOPAC_2535/PM7_reference

HOS

2,535

0

2

O[S]

3.1.0

O[S-]

2024.03.5

O[S]

20240905

[ "PM7" ]

HOS H=5.0 HR=WHSMC03

[ 1, 2, 3 ]

[ 8, 16, 1 ]

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

[ 0, 0, 0, 1.6404999494552612, 0, 0, -0.366100013256073, 0, -0.916100025177002 ]

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

20.92

null

WHSMC03

kJ/mol

null

-28.11648

kJ/mol

MOPAC_2536/PM7_reference

HOSO2(-)

2,536

-1

1

[O][S-](=O)O

3.1.0

O=[S+2]([O-])O

2024.03.5

OS(=O)[O]

20240905

[ "CHARGE=-1", "PM7" ]

HOSO2(-) H=-166.0 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 16, 8, 8, 8, 1 ]

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

[ 0, 0, 0, 1.7623000144958496, 0, 0, -0.28369998931884766, 0, -1.4665000438690186, -0.24619999527931213, -1.3229999542236328, 0.6554999947547913, 2.132499933242798, -0.8046000003814697, -0.3278000056743622 ]

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

-694.544

null

NIST

kJ/mol

null

-667.322896

kJ/mol

MOPAC_2537/PM7_reference

HOSO2Cl

2,537

0

1

[O]S(Cl)([O])O

3.1.0

[O-][S+2]([O-])(O)Cl

2024.03.5

OS([O])([O])Cl

20240905

[ "PM7" ]

HOSO2Cl H=-133.0 HR=WHSMC03

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

[ 16, 8, 8, 8, 1, 17 ]

[ "S", "O", "O", "O", "H", "Cl" ]

[ 0, 0, 0, 1.426200032234192, 0, 0, -0.7874000072479248, 0, -1.1819000244140625, -0.46219998598098755, -1.2254999876022339, 0.9787999987602234, 0.24070000648498535, -1.7441999912261963, 1.4117000102996826, -0.6294999718666077, 1.5419000387191772, 1.1713999509811401 ]

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

-556.472

null

WHSMC03

kJ/mol

null

-550.815232

kJ/mol

MOPAC_2538/PM7_reference

HPN

2,538

0

2

[N][PH]

3.1.0

[N-2][PH-]

2024.03.5

[N][PH]

20240905

[ "PM7" ]

HPN H=75.3 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 7, 1 ]

[ "P", "N", "H" ]

[ 0, 0, 0, 1.590399980545044, 0, 0, -0.29429998993873596, 0, -1.5116000175476074 ]

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

315.0552

null

WHSMC03

kJ/mol

null

320.628288

kJ/mol

MOPAC_2539/PM7_reference

HPO

2,539

0

1

[O][PH]

3.1.0

[O-][PH-]

2024.03.5

[O][PH]

20240905

[ "PM7" ]

HPO H=-20.9 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 8, 1 ]

[ "P", "O", "H" ]

[ 0, 0, 0, 1.5046000480651855, 0, 0, -0.3815000057220459, 0, -1.5003999471664429 ]

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

-87.4456

null

WHSMC03

kJ/mol

null

-46.120232

kJ/mol

MOPAC_2540/PM7_reference

HPO3

2,540

0

1

OP(=O)=O

3.1.0

O=[P+2](=O)O

2024.03.5

OP(=O)=O

20240905

[ "PM7" ]

HPO3 H=-135,15 HR=HVPF1985

[ 1, 2, 3, 4, 5 ]

[ 8, 15, 8, 8, 1 ]

[ "O", "P", "O", "O", "H" ]

[ 0, 0, 0, 1.5694999694824219, 0, 0, 2.0478999614715576, 0, 1.3503999710083008, 2.1702001094818115, -0.00139999995008111, -1.304800033569336, -0.3776000142097473, -0.0007999999797903001, -0.9527000188827515 ]

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

-564.84

62.760000000000005

HVPF1985

kJ/mol

null

-746.609696

kJ/mol

MOPAC_2541/PM7_reference

HS2

2,541

0

2

S[S]

3.1.0

[S-]S

2024.03.5

S[S]

20240905

[ "PM7" ]

HS2 HR=WHSMC03 H=22.1

[ 1, 2, 3 ]

[ 16, 16, 1 ]

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

[ 0, 0, 0, 1.8869999647140503, 0, 0, 2.374500036239624, 0, 1.2441999912261963 ]

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

92.4664

null

WHSMC03

kJ/mol

null

85.818024

kJ/mol

MOPAC_2542/PM7_reference

HS3

2,542

0

2

S[S]=S

3.1.0

S=[S+]S

2024.03.5

S[S]=S

20240905

[ "PM7" ]

HS3 HR=WHSMC03 H=25.3

[ 1, 2, 3, 4 ]

[ 16, 16, 16, 1 ]

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

[ 0, 0, 0, 1.8529000282287598, 0, 0, 2.7909998893737793, 0, 1.8353999853134155, 4.076399803161621, -0.00039999998989515007, 1.434399962425232 ]

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

105.8552

null

WHSMC03

kJ/mol

null

100.315584

kJ/mol

MOPAC_2543/PM7_reference

Hydrazine

2,543

0

1

NN

3.1.0

NN

2024.03.5

NN

20240905

[ "PM7" ]

Hydrazine HR=JANAF86 H=22.8

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

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

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

[ 0, 0, 0, 1.4470000267028809, 0, 0, 1.7412999868392944, 0, 0.9776999950408936, -0.29739999771118164, 0.02969999983906746, -0.9760000109672546, -0.29429998993873596, -0.9107000231742859, 0.35569998621940613, 1.7444000244140625, 0.8984000086784363, -0.38269999623298645 ]

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

95.3952

null

JANAF86

kJ/mol

null

64.03612

kJ/mol

MOPAC_2544/PM7_reference

Hydrazoic acid

2,544

0

1

N=[N]=[N]

3.1.0

[N-]=[N+]=N

2024.03.5

N=[N]=[N]

20240905

[ "PM7" ]

Hydrazoic acid HR=WEPH1968 H=70.3

[ 1, 2, 3, 4 ]

[ 7, 7, 7, 1 ]

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

[ 0, 0, 0, 1.1367000341415405, 0, 0, 2.34660005569458, 0, 0.26100000739097595, 3.020699977874756, 0.00009999999747378752, -0.503600001335144 ]

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

294.1352

null

WEPH1968

kJ/mol

null

306.524024

kJ/mol

MOPAC_2545/PM7_reference

Hydrogen bromide, cation

2,545

1

2

[BrH+]

3.1.0

Br

2024.03.5

Br

20240905

[ "CHARGE=1", "PM7" ]

Hydrogen bromide, cation H=261.1 HR=NBS1968

[ 1, 2 ]

[ 35, 1 ]

[ "Br", "H" ]

[ 0, 0, 0, 1.4499000310897827, 0, 0 ]

[ 1, 2, 1 ]

1,092.4424

null

NBS1968

kJ/mol

null

992.0264

kJ/mol

MOPAC_2546/PM7_reference

Hydrogen bromide

2,546

0

1

Br

3.1.0

Br

2024.03.5

Br

20240905

[ "PM7" ]

Hydrogen bromide I=11.71 DR=NLM1967 IR=FMV1967 HR=JANAF86 D=0.834 H=-8.71 S=47.49 CP=6.96

[ 1, 2 ]

[ 35, 1 ]

[ "Br", "H" ]

[ 0, 0, 0, 1.4594000577926636, 0, 0 ]

[ 1, 2, 1 ]

-36.44264

null

JANAF86

kJ/mol

11.71

null

FMV1967

eV

198.69816

J/mol/K

29.12064

J/mol/K

0.834

NLM1967

D

-17.058168

kJ/mol

MOPAC_2547/PM7_reference

Hydrogen chloride fluoride, anion

2,547

-1

1

[Cl].F

3.1.0

F.[Cl-]

2024.03.5

F.[Cl]

20240905

[ "SHIFT=55", "CHARGE=-1", "PM7" ]

Hydrogen chloride fluoride, anion H=-142 HR=LM1985

[ 1, 2, 3 ]

[ 1, 17, 9 ]

[ "H", "Cl", "F" ]

[ 0, 0, 0, 1.9074000120162964, 0, 0, -0.9652000069618225, 0, 0 ]

[ 1, 3, 1 ]

-594.128

null

LM1985

kJ/mol

null

-561.547192

kJ/mol

MOPAC_2548/PM7_reference

Hydrogen chloride

2,548

0

1

Cl

3.1.0

Cl

2024.03.5

Cl

20240905

[ "PM7" ]

Hydrogen chloride I=12.75 D=1.12 H=-22.1 HR=JANAF86 DR=HM1972 IR=FMV1967

[ 1, 2 ]

[ 1, 17 ]

[ "H", "Cl" ]

[ 0, 0, 0, 1.2728999853134155, 0, 0 ]

[ 1, 2, 1 ]

-92.4664

null

JANAF86

kJ/mol

12.75

null

FMV1967

eV

null

1.12

HM1972

D

-85.713424

kJ/mol

MOPAC_2549/PM7_reference

Hydrogen cyanide

2,549

0

1

C#N

3.1.0

C#N

2024.03.5

C#N

20240905

[ "PM7" ]

Hydrogen cyanide DR=NLM1967 I=13.60 IR=TBBB1970 D=2.98 HR=JANAF86 H=32.3

[ 1, 2, 3 ]

[ 7, 6, 1 ]

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

[ 0, 0, 0, 1.1538000106811523, 0, 0, 2.197999954223633, 0, 0 ]

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

135.1432

null

JANAF86

kJ/mol

13.6

null

TBBB1970

eV

null

2.98

NLM1967

D

124.879848

kJ/mol

MOPAC_2550/PM7_reference

Hydrogen dichloride, anion

2,550

-1

1

[Cl].Cl

3.1.0

Cl.[Cl-]

2024.03.5

Cl.[Cl]

20240905

[ "CHARGE=-1", "PM7" ]

Hydrogen dichloride, anion H=-100.2 HR=NIST

[ 1, 2, 3 ]

[ 1, 17, 17 ]

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

[ 0, 0, 0, 1.514299988746643, 0, 0, -1.514299988746643, 0, 0 ]

[ 1, 2, 1 ]

-419.2368

null

NIST

kJ/mol

null

-440.767664

kJ/mol

MOPAC_2551/PM7_reference

Hydrogen disulfide

2,551

0

1

SS

3.1.0

SS

2024.03.5

SS

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen disulfide H=3.71 HR=WEPH1968 I=10.01 IR=SB1977

[ 1, 2, 3, 4 ]

[ 16, 16, 1, 1 ]

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

[ 0, 0, 0, 2.0174999237060547, 0, 0, 2.3698999881744385, 0, 1.2934999465942383, -0.3522999882698059, 1.2934000492095947, 0.018799999728798866 ]

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

15.52264

null

WEPH1968

kJ/mol

10.01

null

SB1977

eV

null

9.146224

kJ/mol

MOPAC_2552/PM7_reference

Hydrogen fluoride

2,552

0

1

F

3.1.0

F

2024.03.5

F

20240905

[ "GEO-OK", "PM7" ]

Hydrogen fluoride I=16.06 D=1.83 H=-65.14 IR=FMV1967 HR=JANAF86 DR=MK1970

[ 1, 2 ]

[ 1, 9 ]

[ "H", "F" ]

[ 0, 0, 0, 0.8956999778747559, 0, 0 ]

[ 1, 2, 1 ]

-272.54576

null

JANAF86

kJ/mol

16.06

null

FMV1967

eV

null

1.83

MK1970

D

-259.140224

kJ/mol

MOPAC_2553/PM7_reference

Hydrogen iodide

2,553

0

1

I

3.1.0

I

2024.03.5

I

20240905

[ "PM7" ]

Hydrogen iodide HR=JANAF86 D=0.44 I=10.39 H=6.30 DR=NLM1967 IR=CRC

[ 1, 2 ]

[ 53, 1 ]

[ "I", "H" ]

[ 0, 0, 0, 1.6370999813079834, 0, 0 ]

[ 1, 2, 1 ]

26.3592

null

JANAF86

kJ/mol

10.39

null

CRC

eV

null

0.44

NLM1967

D

-0.64852

kJ/mol

MOPAC_2554/PM7_reference

Hydrogen isocyanate

2,554

0

1

N=C=O

3.1.0

N=C=O

2024.03.5

C(=N)=O

20240905

[ "PM7" ]

Hydrogen isocyanate H=-24.3 HR=JANAF86 I=11.6 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 1, 7, 6, 8 ]

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

[ 0, 0, 0, 0.9833999872207642, 0, 0, 1.8876999616622925, 0, 0.8176000118255615, 2.9159998893737793, 0, 1.3828999996185303 ]

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

-101.6712

null

JANAF86

kJ/mol

11.6

null

LLNBS82

eV

null

-97.930704

kJ/mol

MOPAC_2555/PM7_reference

Hydrogen isocyanide

2,555

0

1

[C]=N

3.1.0

[C-2]=N

2024.03.5

[C]=N

20240905

[ "PM7" ]

Hydrogen isocyanide HR=GURVICH H=46.4

[ 1, 2, 3 ]

[ 6, 7, 1 ]

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

[ 0, 0, 0, 1.1806000471115112, 0, 0, 2.1435999870300293, 0, 0 ]

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

194.1376

null

GURVICH

kJ/mol

null

161.832936

kJ/mol

MOPAC_2556/PM7_reference

Hydrogen isothiocyanate

2,556

0

1

N=C=S

3.1.0

N=C=S

2024.03.5

C(=N)=S

20240905

[ "PM7" ]

Hydrogen isothiocyanate H=30.0 HR=JANAF86 I=9.94 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 1, 7, 6, 16 ]

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

[ 0.0038999998942017555, -0.00559999980032444, 0, 0.9532999992370605, -0.1655000001192093, -0.0003000000142492354, 2.1361000537872314, -0.07900000363588333, -0.00009999999747378752, 3.7047998905181885, -0.08579999953508377, -0.00019999999494757503 ]

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

125.52

null

JANAF86

kJ/mol

9.94

null

LLNBS82

eV

null

133.86708

kJ/mol

MOPAC_2557/PM7_reference

Hydrogen pentasulfide

2,557

0

1

SSSSS

3.1.0

SSSSS

2024.03.5

SSSSS

20240905

[ "PM7" ]

Hydrogen pentasulfide H=13.84 HR=WEPH1968

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

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

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

[ 0, 0, 0, 1.3413000106811523, 0, 0, 1.9239000082015991, 0, 1.9085999727249146, 1.80840003490448, -1.729200005531311, 2.884500026702881, 3.3712000846862793, -2.95740008354187, 2.815200090408325, 3.433500051498413, -4.257400035858154, 1.302899956703186, 2.5754001140594482, -5.244999885559082, 1.5987000465393066 ]

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

57.90656

null

WEPH1968

kJ/mol

null

22.062232

kJ/mol

MOPAC_2558/PM7_reference

Hydrogen peroxide

2,558

0

1

OO

3.1.0

OO

2024.03.5

OO

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen peroxide H=-32.5 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 8, 8, 1, 1 ]

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

[ 0, 0, 0, 1.4255000352859497, 0, 0, 1.5575000047683716, 0, 0.98089998960495, -0.13199999928474426, 0.00009999999747378752, -0.98089998960495 ]

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

-135.98

null

JANAF86

kJ/mol

null

-126.465584

kJ/mol

MOPAC_2559/PM7_reference

Hydrogen selenide

2,559

0

1

[SeH2]

3.1.0

[SeH2]

2024.03.5

[SeH2]

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen selenide H=3.8 HR=PW91D I=9.88 IR=LLNBS82 D=0.24 DR=MCC1974

[ 1, 2, 3 ]

[ 1, 34, 1 ]

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

[ 0, 0, 0, 1.4639999866485596, 0, 0, 1.561400055885315, 0, 1.460800051689148 ]

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

15.8992

null

PW91D

kJ/mol

9.88

null

LLNBS82

eV

null

0.24

MCC1974

D

-31.267032

kJ/mol

MOPAC_2560/PM7_reference

Hydrogen sulfide (H2S)

2,560

0

1

S

3.1.0

S

2024.03.5

S

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen sulfide (H2S) H=-4.9 HR=JANAF86 I=10.43 D=.9740 DR=MCC1974 IR=RDSH1977

[ 1, 2, 3 ]

[ 1, 16, 1 ]

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

[ 0, 0, 0, 1.3388999700546265, 0, 0, 1.500599980354309, 0, 1.3291000127792358 ]

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

-20.5016

null

JANAF86

kJ/mol

10.43

null

RDSH1977

eV

null

0.974

MCC1974

D

-14.702576

kJ/mol

MOPAC_2561/PM7_reference

Hydrogen sulfide (HS)

2,561

0

2

[SH]

3.1.0

[SH-]

2024.03.5

[SH]

20240905

[ "OPEN(1,1)", "PM7" ]

Hydrogen sulfide (HS) H=33.30 HR=JANAF86

[ 1, 2 ]

[ 1, 16 ]

[ "H", "S" ]

[ 0, 0, 0, 1.3329999446868896, 0, 0 ]

[ 1, 2, 1 ]

139.3272

null

JANAF86

kJ/mol

null

135.272904

kJ/mol

MOPAC_2562/PM7_reference

Hydrogen sulfide, anion

2,562

-1

1

[S]

3.1.0

[SH-]

2024.03.5

[SH]

20240905

[ "CHARGE=-1", "PM7" ]

Hydrogen sulfide, anion H=-17.1 HR=JANAF86

[ 1, 2 ]

[ 1, 16 ]

[ "H", "S" ]

[ 0, 0, 0, 1.3287999629974365, 0, 0 ]

[ 1, 2, 1 ]

-71.5464

null

JANAF86

kJ/mol

null

-125.850536

kJ/mol

MOPAC_2563/PM7_reference

Hydrogen telluride

2,563

0

1

[TeH2]

3.1.0

[TeH2]

2024.03.5

[TeH2]

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen telluride H=23.8 HR=WEPH1968

[ 1, 2, 3 ]

[ 1, 52, 1 ]

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

[ 0, 0, 0, 1.6439000368118286, 0, 0, 2.4047000408172607, 0, 1.457200050354004 ]

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

99.5792

null

WEPH1968

kJ/mol

null

24.698152

kJ/mol

MOPAC_2564/PM7_reference

Hydrogen tetrasulfide

2,564

0

1

S[S]=[S]S

3.1.0

S[S+]=[S+]S

2024.03.5

S[S]=[S]S

20240905

[ "SYMMETRY", "PM7" ]

Hydrogen tetrasulfide H=10.57 HR=WEPH1968

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

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

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

[ 0, 0, 0, 1.3402999639511108, 0, 0, 1.9819999933242798, 0, 1.854099988937378, 1.608199954032898, 0.006800000090152025, 3.6026999950408936, 2.2499001026153564, 0.021299999207258224, 5.456699848175049, 3.5901999473571777, 0.020500000566244125, 5.456699848175049 ]

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

44.22488

null

WEPH1968

kJ/mol

null

62.998488

kJ/mol

MOPAC_2565/PM7_reference

Hydrogen trisulfide

2,565

0

2

S[S]=S

3.1.0

S=[S+]S

2024.03.5

S[S]=S

20240905

[ "UHF", "PM7" ]

Hydrogen trisulfide HR=WHSMC03 H=7.3

[ 1, 2, 3, 4 ]

[ 16, 16, 16, 1 ]

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

[ 0, 0, 0, 1.855299949645996, 0, 0, 2.9456000328063965, 0, 1.711899995803833, 2.0887999534606934, 0.023900000378489494, 2.74780011177063 ]

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

30.5432

null

WHSMC03

kJ/mol

null

94.357568

kJ/mol

MOPAC_2566/PM7_reference

Hydrogen, atom

2,566

0

2

3.1.0

[H-]

2024.03.5

[H]

20240905

[ "PM7" ]

Hydrogen, atom H=52.102 HR=CRC

[ 1 ]

[ "H" ]

[ 0, 0, 0 ]

[]

217.994768

null

CRC

kJ/mol

null

217.994768

kJ/mol

MOPAC_2567/PM7_reference

Hydrogen, cation

2,567

1

3.1.0

[H-]

2024.03.5

[H]

20240905

[ "CHARGE=1", "PM7" ]

Hydrogen, cation HWT=0.25 H=365.72 HR=CRC

[ 1 ]

[ "H" ]

[ 0, 0, 0 ]

[]

1,530.17248

null

CRC

kJ/mol

null

1,286.09884

kJ/mol

MOPAC_2568/PM7_reference

Hydrogen

2,568

0

1

3.1.0

[H][H]

2024.03.5

[HH]

20240905

[ "GEO-OK", "PM7" ]

Hydrogen H=0.0 I=15.4 IR=LLNBS82 HR=ELEMENT HWT=0.5

[ 1, 2 ]

[ 1, 1 ]

[ "H", "H" ]

[ 0, 0, 0, 0.7595000267028809, 0, 0 ]

[ 1, 2, 1 ]

0

null

ELEMENT

kJ/mol

15.4

null

LLNBS82

eV

null

-133.934024

kJ/mol

MOPAC_2569/PM7_reference

Hydronium, cation

2,569

1

[OH2+]

3.1.0

O.[H-]

2024.03.5

[H].O

20240905

[ "CHARGE=1", "SYMMETRY", "PM7" ]

Hydronium, cation H=138.9 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 8, 1, 1, 1 ]

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

[ 0, 0, 0, 0, -0.9934999942779541, 0, 0, 0.4968000054359436, -0.8604000210762024, 0, 0.4968000054359436, 0.8604000210762024 ]

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

581.1576

null

JANAF86

kJ/mol

null

633.085224

kJ/mol

MOPAC_2570/PM7_reference

Hydroquinone

2,570

0

1

Oc1ccc(cc1)O

3.1.0

Oc1ccc(O)cc1

2024.03.5

C1=CC(=CC=C1O)O

20240905

[ "PM7" ]

Hydroquinone H=-66.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.3625999689102173, 0, 0, 2.1147000789642334, 0, 1.1721999645233154, 3.5065999031066895, 0, 1.0740000009536743, 4.087699890136719, -0.00019999999494757503, -0.19140000641345978, 3.3292999267578125, -0.00039999998989515007, -1.3723000288009644, 1.9483000040054321, 0, -1.2754000425338745, 5.4369001388549805, -0.00019999999494757503, -0.38109999895095825, -0.3684999942779541, 0.0003000000142492354, 0.9146999716758728, 1.6348999738693237, 0.00019999999494757503, 2.1456000804901123, 4.117800235748291, 0.00019999999494757503, 1.970900058746338, 3.835099935531616, -0.0010000000474974513, -2.3362998962402344, 1.3127000331878662, -0.0003000000142492354, -2.1591999530792236, 5.929200172424316, 0.00039999998989515007, 0.47360000014305115 ]

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

-276.9808

null

NIST

kJ/mol

null

-272.792616

kJ/mol

MOPAC_2571/PM7_reference

Hydroxide, anion

2,571

-1

1

[O]

3.1.0

[OH-]

2024.03.5

[OH]

20240905

[ "CHARGE=-1", "PM7" ]

Hydroxide, anion H=-33.2 HR=BM1979

[ 1, 2 ]

[ 1, 8 ]

[ "H", "O" ]

[ 0, 0, 0, 0.8826000094413757, 0, 0 ]

[ 1, 2, 1 ]

-138.9088

null

BM1979

kJ/mol

null

-141.636768

kJ/mol

MOPAC_2572/PM7_reference

Hydroxyborane

2,572

0

1

BO

3.1.0

BO

2024.03.5

BO

20240905

[ "PM7" ]

Hydroxyborane H=-69.4 HR=GPH1969

[ 1, 2, 3, 4, 5 ]

[ 8, 5, 1, 1, 1 ]

[ "O", "B", "H", "H", "H" ]

[ 0, 0, 0, 1.3811999559402466, 0, 0, 2.067199945449829, 0, 0.953000009059906, 1.9254000186920166, 0, -1.041700005531311, -0.491100013256073, 0, 0.8187999725341797 ]

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

-290.3696

null

GPH1969

kJ/mol

null

-264.290728

kJ/mol

MOPAC_2573/PM7_reference

Hydroxyl radical

2,573

0

2

[OH]

3.1.0

[OH-]

2024.03.5

[OH]

20240905

[ "PM7" ]

Hydroxyl radical H=9.5 HR=CCHP1974

[ 1, 2 ]

[ 1, 8 ]

[ "H", "O" ]

[ 0, 0, 0, 0.9661999940872192, 0, 0 ]

[ 1, 2, 1 ]

39.748

null

CCHP1974

kJ/mol

null

30.363288

kJ/mol

MOPAC_2574/PM7_reference

Hypobromous acid

2,574

0

1

OBr

3.1.0

OBr

2024.03.5

OBr

20240905

[ "PM7" ]

Hypobromous acid H=-20 HR=KHLB1972

[ 1, 2, 3 ]

[ 1, 8, 35 ]

[ "H", "O", "Br" ]

[ 0, 0, 0, 0.9825000166893005, 0, 0, 1.4306000471115112, 0, 1.829200029373169 ]

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

-83.68

null

KHLB1972

kJ/mol

null

-79.05668

kJ/mol

MOPAC_2575/PM7_reference

Hypochlorous acid

2,575

0

1

OCl

3.1.0

OCl

2024.03.5

OCl

20240905

[ "PM7" ]

Hypochlorous acid H=-17.8 HR=JANAF86

[ 1, 2, 3 ]

[ 1, 8, 17 ]

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

[ 0, 0, 0, 0.993399977684021, 0, 0, 1.4014999866485596, 0, 1.6193000078201294 ]

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

-74.4752

null

JANAF86

kJ/mol

null

-96.554168

kJ/mol

MOPAC_2576/PM7_reference

Hypofluorous acid

2,576

0

1

OF

3.1.0

OF

2024.03.5

OF

20240905

[ "PM7" ]

Hypofluorous acid D=2.23 H=-20.9 DR=RPAN1973 HR=PC1989

[ 1, 2, 3 ]

[ 1, 8, 9 ]

[ "H", "O", "F" ]

[ 0, 0, 0, 0.9950000047683716, 0, 0, 1.2723000049591064, 0, 1.3991999626159668 ]

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

-87.4456

null

PC1989

kJ/mol

null

2.23

RPAN1973

D

-72.190736

kJ/mol

MOPAC_2577/PM7_reference

i-Propyl radical

2,577

0

2

C[CH]C

3.1.0

C[CH-]C

2024.03.5

C[CH]C

20240905

[ "OPEN(1,1)", "PM7" ]

i-Propyl radical H=16.8 HR=FDRH1969

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

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

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

[ 0, 0, 0, 1.4707000255584717, 0, 0, -0.7552000284194946, 0, -1.2619999647140503, -0.527899980545044, 0, 0.9325000047683716, 1.8853000402450562, 0.4844000041484833, 0.8949999809265137, 1.8523999452590942, -1.0335999727249146, -0.017400000244379044, 1.8911000490188599, 0.5144000053405762, -0.8752999901771545, -1.7369999885559082, -0.48249998688697815, -1.1576999425888062, -0.22089999914169312, -0.5163999795913696, -2.0715999603271484, -0.9341999888420105, 1.0335999727249146, -1.5996999740600586 ]

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

70.2912

null

FDRH1969

kJ/mol

null

24.237912

kJ/mol

MOPAC_2578/PM7_reference

ILE-ILE

2,578

0

1

CCC(C(C(=O)NC(C(CC)C)C(=O)O)N)C

3.1.0

CCC(C)C(N)C(=O)NC(C(=O)O)C(C)CC

2024.03.5

CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N

20240905

[ "PM7" ]

ILE-ILE HR=PW91D H=-176.5

[ 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 ]

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

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

[ -0.29109999537467957, -0.09200000017881393, 0.3052000105381012, 0.9983000159263611, 0.45010000467300415, 0.9836999773979187, 0.7317000031471252, 1.8011000156402588, 1.6483999490737915, 1.488700032234192, -0.5737000107765198, 2.026099920272827, 2.9328999519348145, -0.3050000071525574, 2.4465999603271484, -0.8011000156402588, 0.9293000102043152, -0.7257999777793884, -0.460999995470047, 0.8938000202178955, -1.889299988746643, -0.003700000001117587, -1.3667000532150269, -0.374099999666214, 0.7391999959945679, -1.2660000324249268, -1.0539000034332275, -1.0715999603271484, -0.28760001063346863, 1.0845999717712402, 1.7853000164031982, 0.5756000280380249, 0.20010000467300415, 0.5134000182151794, 2.593400001525879, 0.9194999933242798, -0.09319999814033508, 1.7556999921798706, 2.364799976348877, 1.6151000261306763, 2.142899990081787, 2.2049999237060547, 0.8235999941825867, -0.5667999982833862, 2.9082000255584717, 1.4127000570297241, -1.5995999574661255, 1.6053999662399292, 3.6089999675750732, -0.31139999628067017, 1.5842000246047974, 3.038800001144409, 0.6651999950408936, 2.9440999031066895, 3.286900043487549, -1.0712000131607056, 3.1449999809265137, -2.2228000164031982, 2.8808999061584473, -1.1993999481201172, -3.7360999584198, 3.156899929046631, -0.979200005531311, -3.9869000911712646, 3.901700019836426, 0.3328000009059906, -4.285999774932861, 3.941499948501587, -2.1833999156951904, -5.812099933624268, 4.004499912261963, -2.165600061416626, -1.4124000072479248, 4.1433000564575195, -0.9387999773025513, -0.8130999803543091, 4.444399833679199, 0.059300001710653305, -1.7646000385284424, 1.830299973487854, -0.2915000021457672, -1.8796000480651855, 2.0206000804901123, 0.6969000101089478, -2.049799919128418, 2.546999931335449, -2.2681000232696533, -4.24970006942749, 2.162400007247925, -0.9350000023841858, -3.550600051879883, 3.3840999603271484, 1.1934000253677368, -3.573899984359741, 4.917900085449219, 0.3165000081062317, -5.061999797821045, 3.9981000423431396, 0.5297999978065491, -3.8624000549316406, 4.965400218963623, -2.2000999450683594, -3.9484000205993652, 3.4697000980377197, -3.1282999515533447, -6.257900238037109, 3.004499912261963, -2.126499891281128, -6.185100078582764, 4.56790018081665, -1.3032000064849854, -6.195199966430664, 4.499300003051758, -3.0659000873565674, -0.8172000050544739, -1.7299000024795532, -0.8478000164031982, -1.4282000064849854, 4.953000068664551, -2.022900104522705, -0.8906000256538391, 5.777299880981445, -1.9114999771118164 ]

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

-738.476

null

PW91D

kJ/mol

null

-748.555256

kJ/mol

MOPAC_2579/PM7_reference

Imidazole

2,579

0

1

c1ncc[nH]1

3.1.0

c1c[nH]cn1

2024.03.5

C1=CN=CN1

20240905

[ "PM7" ]

Imidazole H=31.76 HR=NIST

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

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

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

[ 0, 0, 0, 1.3955999612808228, 0, 0, 1.7833000421524048, 0, 1.3410999774932861, 0.614300012588501, 0, 2.1077001094818115, -0.4625000059604645, 0.00009999999747378752, 1.3073999881744385, -0.6820999979972839, 0, -0.8274999856948853, 2.095400094985962, 0, -0.8068000078201294, 2.7197000980377197, -0.00009999999747378752, 1.6717000007629395, 0.6065999865531921, 0, 3.183000087738037 ]

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

132.88384

null

NIST

kJ/mol

null

139.000848

kJ/mol

MOPAC_2580/PM7_reference

Imidodicarbonic diamide

2,580

0

1

NC(=O)NC(=O)N

3.1.0

NC(=O)NC(N)=O

2024.03.5

C(=O)(N)NC(=O)N

20240905

[ "DEBUGBREAK", "PM7" ]

Imidodicarbonic diamide H=-104.4 HR=NIST

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

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

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

[ -0.020400000736117363, 0.03750000149011612, 0.007000000216066837, -1.2354999780654907, -0.06469999998807907, 0.00139999995008111, -2.097100019454956, 1.042099952697754, -0.0010999999940395355, -1.67739999294281, 2.4075000286102295, 0, -2.549099922180176, 3.2558999061584473, 0.005799999926239252, -0.33799999952316284, 2.6863999366760254, -0.009100000374019146, -1.8476999998092651, -1.3051999807357788, -0.0010999999940395355, -3.1094000339508057, 0.9164000153541565, -0.0031999999191612005, 0.3589000105857849, 1.9569000005722046, -0.003000000026077032, -0.039000000804662704, 3.6417999267578125, 0.005400000140070915, -2.8320999145507812, -1.4408999681472778, -0.004600000102072954, -1.2669999599456787, -2.1233999729156494, 0.0003000000142492354 ]

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

-436.8096

null

NIST

kJ/mol

null

-414.450304

kJ/mol

MOPAC_2581/PM7_reference

In(((I)ClBr3(-) (BUPNAB)

2,581

-1

1

Cl[In-](Br)Br.[Br]

3.1.0

Br.Cl[In](Br)Br

2024.03.5

Cl[In](Br)Br.[Br]

20240905

[ "CHARGE=-1", "PM7" ]

In(((I)ClBr3(-) (BUPNAB) H=-191.1 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 49, 35, 17, 35, 35 ]

[ "In", "Br", "Cl", "Br", "Br" ]

[ 0, 0, 0, 2.506200075149536, 0, 0, -0.8425999879837036, 0, -2.2588000297546387, -0.7955999970436096, 2.0334999561309814, 1.2300000190734863, -0.7946000099182129, -2.0332000255584717, 1.2311999797821045 ]

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

-799.5624

null

PW91D

kJ/mol

null

-775.249176

kJ/mol

MOPAC_2582/PM7_reference

In(III)(H2O)6

2,582

3

1

O.O.O.O.O.O.[In+3]

3.1.0

O.O.O.O.O.O.[InH3]

2024.03.5

O.O.O.O.O.O.[In]

20240905

[ "CHARGE=3", "PM7" ]

In(III)(H2O)6 H=382.7 HR=PW91D

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

[ 49, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "In", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.18969988822937, 0, 0, 0.006500000134110451, 0, -2.18969988822937, -0.0006000000284984708, -2.190000057220459, -0.0026000000070780516, -0.0044999998062849045, -0.008100000210106373, 2.18969988822937, 0.0012000000569969416, 2.189500093460083, 0.005200000014156103, -2.18969988822937, 0.012799999676644802, -0.00019999999494757503, 2.7862000465393066, 0.0007999999797903001, -0.7888000011444092, 2.786799907684326, 0.0003000000142492354, 0.7882999777793884, -2.7873001098632812, 0.007600000128149986, -0.7882000207901001, -2.7860000133514404, 0.007899999618530273, 0.7886999845504761, 0.788100004196167, -2.7867000102996826, -0.0032999999821186066, -0.7886999845504761, -2.7871999740600586, -0.0044999998062849045, -0.7875999808311462, 2.7860000133514404, 0.005499999970197678, 0.7896000146865845, 2.786400079727173, 0.0066999997943639755, 0.005100000184029341, -0.7885000109672546, -2.786600112915039, 0.002899999963119626, 0.7886000275611877, -2.7864999771118164, -0.004600000102072954, 0.7782999873161316, 2.7894999980926514, -0.002099999925121665, -0.7986999750137329, 2.783600091934204 ]

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

1,601.2168

null

PW91D

kJ/mol

null

1,596.798496

kJ/mol

MOPAC_2583/PM7_reference

In(III)(NH3)6

2,583

3

1

[NH3][In+3]([NH3])[NH3].N.N.N

3.1.0

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

2024.03.5

N.N.N.[NH3][In]([NH3])[NH3]

20240905

[ "CHARGE=3", "PM7" ]

In(III)(NH3)6 H=557.2 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 ]

[ 49, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "In", "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, 2.33270001411438, 0, 0, 0.037300001829862595, 0, -2.331899881362915, -2.3315000534057617, 0.007699999958276749, -0.04830000177025795, -0.00279999990016222, 0.005799999926239252, 2.33270001411438, -0.028200000524520874, -2.332200050354004, 0.04659999907016754, -0.1850000023841858, -2.7585999965667725, -0.8740000128746033, -0.7638999819755554, -2.715100049972534, 0.6517999768257141, 0.7493000030517578, 0.5745999813079834, 2.738300085067749, 0.1152999997138977, -0.9294999837875366, 2.7393999099731445, -2.7197999954223633, 0.5672000050544739, -0.816100001335144, -2.737600088119507, -0.9282000064849854, -0.1632000058889389, -0.7541000247001648, 0.5001999735832214, -2.7523999214172363, 0.011099999770522118, -0.9415000081062317, -2.740299940109253, 2.739799976348877, 0.5709999799728394, -0.7494999766349792, 2.7376999855041504, -0.9354000091552734, -0.12359999865293503, -0.008299999870359898, 2.330899953842163, 0.016100000590085983, 0.9300000071525574, 2.7409000396728516, 0.08760000020265579, -0.5396999716758728, 2.7283999919891357, 0.7990999817848206, 2.7414000034332275, 0.3598000109195709, 0.8701000213623047, 0.876800000667572, 0.44190001487731934, -2.7239999771118164, -2.7571001052856445, 0.38600000739097595, 0.8054999709129333, -0.8705000281333923, 0.37139999866485596, 2.7407000064849854, 0.8472999930381775, -2.7435998916625977, 0.3903999924659729, -0.4205999970436096, 2.7416999340057373, -0.8292999863624573 ]

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

2,331.3248

null

PW91D

kJ/mol

null

2,349.006384

kJ/mol

MOPAC_2584/PM7_reference

In(III)(Ox)3(3-)

2,584

-3

1

[O]C(=O)C(=O)O[In-3]1OC(=O)C(=O)O1.[O]C(=O)C(=O)[O]

3.1.0

O=C([O-])C(=O)O[In]1OC(=O)C(=O)O1.O=C([O-])C(=O)[O-]

2024.03.5

C(=O)(C(=O)[O])[O].C(=O)(C(=O)O[In]1OC(=O)C(=O)O1)[O]

20240905

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

In(III)(Ox)3(3-) H=-532.5 HR=PW91D

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

[ 49, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "In", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.217400074005127, 0, 0, 0.6366999745368958, 0, -2.119499921798706, -0.14640000462532043, 2.154099941253662, 0.49869999289512634, -2.0778000354766846, 0.6236000061035156, -0.45170000195503235, -0.08900000154972076, -0.6371999979019165, 2.1191999912261963, -0.5220999717712402, -2.1530001163482666, -0.0035000001080334187, 2.822200059890747, 0.005100000184029341, -1.126099944114685, 1.8894000053405762, -0.0020000000949949026, -2.3773000240325928, -1.267899990081787, 2.743000030517578, 0.32690000534057617, -2.4052999019622803, 1.8422000408172607, -0.24719999730587006, -0.3531000018119812, -1.8619999885559082, 2.37280011177063, -0.626800000667572, -2.7523999214172363, 1.121000051498413, -0.39989998936653137, -2.3229000568389893, 3.507499933242798, -0.9190000295639038, -3.937700033187866, 1.2302000522613525, -1.4567999839782715, 3.9265999794006348, 0.5825999975204468, -3.522900104522705, 2.2901999950408936, -0.4758000075817108, 4.042500019073486, 0.012199999764561653, -1.2400000095367432, 2.344599962234497, -0.00570000009611249, -3.515000104904175 ]

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

-2,227.98

null

PW91D

kJ/mol

null

-2,102.384688

kJ/mol

MOPAC_2585/PM7_reference

In(III)(pc)3(3-)

2,585

-3

1

[O-3]c1ccccc1O[In](Oc1ccccc1[O])Oc1ccccc1[O]

3.1.0

[O-]c1ccccc1O[In](Oc1ccccc1[O-])Oc1ccccc1[O-]

2024.03.5

C1=CC=C(C(=C1)[O])O[In](OC2=C(C=CC=C2)[O])OC3=CC=CC=C3[O]

20240905

[ "CHARGE=-3", "SHIFT=80", "PULAY", "PM7" ]

In(III)(pc)3(3-) H=-153.1 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 49, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.672499895095825, 0, 0, 2.0752999782562256, 0, 1.1367000341415405, 0.5968000292778015, -0.0005000000237487257, 1.1366000175476074, 2.7532999515533447, -0.0019000000320374966, 2.3482000827789307, 2.0230000019073486, -0.002199999988079071, 3.562700033187866, 0.6488999724388123, -0.0008999999845400453, 3.5625, -0.0812000036239624, 0.0003000000142492354, 2.348099946975708, 3.8269999027252197, -0.002300000051036477, 2.364000082015991, 2.572200059890747, -0.0032999999821186066, 4.492599964141846, 0.09960000216960907, -0.0006000000284984708, 4.492300033569336, -1.1550999879837036, -0.00009999999747378752, 2.3638999462127686, 0.8582000136375427, -2.1145999431610107, -2.2715001106262207, 2.9862000942230225, -0.7240999937057495, -3.1048998832702637, 2.8782999515533447, -1.9426000118255615, -3.49399995803833, 1.7015000581741333, -2.7111001014709473, -3.0348000526428223, 3.8092000484466553, -2.559000015258789, -4.319399833679199, 3.6210999488830566, -3.9086999893188477, -4.708199977874756, 2.5271999835968018, -4.622499942779541, -4.281400203704834, 1.5532000064849854, -4.031000137329102, -3.438800096511841, 4.66949987411499, -2.0139999389648438, -4.660200119018555, 4.358799934387207, -4.366000175476074, -5.350900173187256, 2.3903000354766846, -5.650400161743164, -4.582699775695801, 0.7031000256538391, -4.601200103759766, -3.113800048828125, 1.3381999731063843, 0.007899999618530273, -1.7871999740600586, 1.8314000368118286, 2.130500078201294, -2.27020001411438, -0.3124000132083893, 0.7585999965667725, -3.088399887084961, -0.20409999787807465, 1.9800000190734863, -3.468600034713745, 0.9811999797821045, 2.7390999794006348, -3.0151000022888184, -1.1425000429153442, 2.6077001094818115, -4.276599884033203, -0.9541000127792358, 3.960900068283081, -4.6529998779296875, 0.1467999964952469, 4.6666998863220215, -4.230999946594238, 1.128499984741211, 4.063000202178955, -3.406100034713745, -2.0088999271392822, 2.069700002670288, -4.612800121307373, -1.6979999542236328, 4.427599906921387, -5.281599998474121, 0.2831999957561493, 5.697700023651123, -4.521999835968018, 1.9842000007629395, 4.627099990844727, -3.0855000019073486 ]

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

-640.5704

null

PW91D

kJ/mol

null

-573.806312

kJ/mol

MOPAC_2586/PM7_reference

In(III)C2(+) (DMINBR)

2,586

1

C[In]C

3.1.0

C[InH]C

2024.03.5

C[In]C

20240905

[ "CHARGE=1", "PM7" ]

In(III)C2(+) (DMINBR) H=183.0 HR=PW91D

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

[ 1, 6, 6, 49, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.100100040435791, 0, 0, 2.632499933242798, 0, 4.001800060272217, 1.8854999542236328, -0.008200000040233135, 1.992799997329712, 1.4251999855041504, -0.8795999884605408, -0.5742999911308289, 1.4229999780654907, 0.88919997215271, -0.5612999796867371, 1.8133000135421753, -0.004699999932199717, 4.735599994659424, 3.257499933242798, -0.8813999891281128, 4.205699920654297, 3.247499942779541, 0.8884999752044678, 4.205900192260742 ]

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

765.672

null

PW91D

kJ/mol

null

923.647288

kJ/mol

MOPAC_2587/PM7_reference

In(III)C2Br2(-) (MASMBI)

2,587

-1

1

C[In-](Br)C.[Br]

3.1.0

Br.C[In](C)Br

2024.03.5

C[In](C)Br.[Br]

20240905

[ "CHARGE=-1", "PM7" ]

In(III)C2Br2(-) (MASMBI) H=-110.0 HR=PW91D

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

[ 49, 35, 35, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.564199924468994, 0, 0, -0.6872000098228455, 0, -2.4711999893188477, -0.729200005531311, 1.8272000551223755, 0.9488000273704529, -0.7347999811172485, -1.8188999891281128, 0.9603999853134155, -1.3977999687194824, 2.3441998958587646, 0.26980000734329224, 0.10729999840259552, 2.4753000736236572, 1.1836999654769897, -1.2610000371932983, 1.5842000246047974, 1.8598999977111816, -1.0707000494003296, -2.51990008354187, 0.20479999482631683, 0.06300000101327896, -2.2732999324798584, 1.5362000465393066, -1.5611000061035156, -1.579800009727478, 1.6180000305175781 ]

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

-460.24

null

PW91D

kJ/mol

null

-418.558992

kJ/mol

MOPAC_2588/PM7_reference

In(III)C2Cl2(-) (AQIFEL)

2,588

-1

1

C[In-](Cl)C.[Cl]

3.1.0

C[In](C)Cl.[Cl-]

2024.03.5

C[In](C)Cl.[Cl]

20240905

[ "CHARGE=-1", "PM7" ]

In(III)C2Cl2(-) (AQIFEL) H=-127.4 HR=PW91D

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

[ 49, 17, 17, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4553000926971436, 0, 0, -0.8120999932289124, 0, -2.3173000812530518, -0.6958000063896179, 1.817199945449829, 0.9889000058174133, -1.7419999837875366, 1.7135000228881836, 1.2496999502182007, -0.5746999979019165, 2.662100076675415, 0.3199999928474426, -0.11069999635219574, 1.9835000038146973, 1.886199951171875, -0.7017999887466431, -1.8135000467300415, 0.9921000003814697, -0.39719998836517334, -1.7999999523162842, 2.0316998958587646, -0.2752000093460083, -2.682800054550171, 0.5041999816894531, -1.7826000452041626, -1.8609999418258667, 0.9283999800682068 ]

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

-533.0416

null

PW91D

kJ/mol

null

-491.134656

kJ/mol

MOPAC_2589/PM7_reference

In(III)C2N2 (AMDMIN)

2,589

0

1

C[In](N(C)C)C.C[In](N(C)C)C

3.1.0

CN(C)[In](C)C.CN(C)[In](C)C

2024.03.5

CN(C)[In](C)C.CN(C)[In](C)C

20240905

[ "PM7" ]

In(III)C2N2 (AMDMIN) H=4.4 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]

[ 49, 49, 7, 6, 6, 7, 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, 6, 6, 6 ]

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

[ 0, 0, 0, 3.224100112915039, 0, 0, 1.6116000413894653, 0, 1.5794999599456787, 4.418399810791016, 1.819000005722046, 0.015799999237060547, 1.6116000413894653, 1.198199987411499, 2.458899974822998, 1.6129000186920166, 0.010599999688565731, -1.579300045967102, 1.6130000352859497, 1.2137999534606934, -2.4518001079559326, 1.6122000217437744, -1.180799961090088, -2.4677999019622803, 4.411399841308594, -1.8236000537872314, -0.0019000000320374966, -0.6373000144958496, 2.651099920272827, -0.40560001134872437, -2.097100019454956, 1.6730999946594238, -0.574999988079071, -1.4815000295639038, 2.0634000301361084, 1.0299999713897705, -0.5652999877929688, -2.6953001022338867, -0.1720000058412552, -1.9392999410629272, -1.7710000276565552, -0.7853999733924866, -1.693600058555603, -1.9321999549865723, 0.9523000121116638, 2.506999969482422, -1.2293000221252441, 3.106800079345703, 0.7289000153541565, -1.222000002861023, 3.119999885559082, 1.6055999994277954, -2.1273000240325928, 1.8655999898910522, 2.501300096511841, 1.2279000282287598, 3.1112000942230225, 1.6109000444412231, 2.12719988822937, 1.8629000186920166, 0.7236999869346619, 1.2267999649047852, 3.113600015640259, 2.4983999729156494, 1.243299961090088, -3.1098999977111816, 1.618299961090088, 2.139699935913086, -1.851699948310852, 0.7208999991416931, 1.2486000061035156, -3.1008999347686768, 2.4979000091552734, -1.2023999691009521, -3.125699996948242, 0.7200000286102295, -1.2069000005722046, -3.117000102996826, 1.6172000169754028, -2.114500045776367, -1.8796000480651855, 5.10290002822876, -1.811400055885315, -0.8396999835968018, 3.780400037765503, -2.7019999027252197, -0.08070000261068344, 4.9878997802734375, -1.8863999843597412, 0.9168000221252441, 5.2982001304626465, 1.6883000135421753, -0.608299970626831, 3.8485000133514404, 2.663599967956543, -0.3555999994277954, 4.7459001541137695, 2.03410005569458, 1.0288000106811523, -1.194200038909912, 1.8187999725341797, 0.01140000019222498, -1.187399983406067, -1.823099970817566, -0.0026000000070780516, 1.6131999492645264, -1.1973999738693237, 2.460099935531616 ]

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

18.4096

null

PW91D

kJ/mol

null

-3.878568

kJ/mol

MOPAC_2590/PM7_reference

In(III)C3 (TRMEIN)

2,590

0

1

C[In](C)C

3.1.0

C[In](C)C

2024.03.5

C[In](C)C

20240905

[ "PM7" ]

In(III)C3 (TRMEIN) H=18.3 HR=PW91D

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

[ 49, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.15939998626709, 0, 0, -1.0839999914169312, 0, -1.8675999641418457, -1.0795999765396118, 0.0007999999797903001, 1.8701000213623047, 2.5439000129699707, 0.7811999917030334, 0.6516000032424927, 2.5373001098632812, -0.9537000060081482, 0.3619000017642975, 2.5564000606536865, 0.16359999775886536, -0.9984999895095825, -1.895400047302246, 0.7235999703407288, -1.843400001525879, -1.5159000158309937, -0.9811999797821045, -2.052500009536743, -0.43369999527931213, 0.24529999494552612, -2.7032999992370605, -1.3051999807357788, 1.0214999914169312, 2.171799898147583, -2.0195000171661377, -0.5378999710083008, 1.7796000242233276, -0.49630001187324524, -0.46219998598098755, 2.661900043487549 ]

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

76.5672

null

PW91D

kJ/mol

null

148.523632

kJ/mol

MOPAC_2591/PM7_reference

In(III)C4(-) (CMEIND)

2,591

-1

1

C[In](C)C.[CH2]

3.1.0

C[In](C)C.[CH3-]

2024.03.5

[CH3].C[In](C)C

20240905

[ "CHARGE=-1", "PM7" ]

In(III)C4(-) (CMEIND) H=-11.6 HR=PW91D

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

[ 1, 6, 49, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.0771000385284424, 0, 0, 1.7652000188827515, 0, 2.1189000606536865, 3.1422998905181885, 1.714900016784668, 2.4537999629974365, 2.831199884414673, -1.904099941253662, 2.5518999099731445, 0.004999999888241291, 0.18860000371932983, 3.467099905014038, 1.455299973487854, -0.8847000002861023, -0.4828999936580658, 1.4572999477386475, 0.8855999708175659, -0.48010000586509705, 2.6382999420166016, 2.6201999187469482, 2.15910005569458, 3.396899938583374, 1.749400019645691, 3.5, 4.026100158691406, 1.5647000074386597, 1.8565000295639038, 2.1361000537872314, -2.7186999320983887, 2.4347000122070312, 3.199899911880493, -1.8665000200271606, 3.563499927520752, 3.6486001014709473, -2.0039000511169434, 1.857300043106079, -0.8849999904632568, 0.24210000038146973, 2.862799882888794, -0.027400000020861626, -0.6757000088691711, 4.1092000007629395, 0.1177000030875206, 1.0870000123977661, 4.05079984664917 ]

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

-48.5344

null

PW91D

kJ/mol

null

-7.61488

kJ/mol

MOPAC_2592/PM7_reference

In(III)CBr3 (PETNUX)

2,592

0

1

CN([C](N(C)C)SC[In](Br)Br)C.[Br]

3.1.0

Br.CN(C)[C-](SC[In](Br)Br)N(C)C

2024.03.5

CN(C)[C](N(C)C)SC[In](Br)Br.[Br]

20240905

[ "PM7" ]

In(III)CBr3 (PETNUX) H=-63.5 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, 26, 27 ]

[ 49, 35, 35, 6, 16, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35 ]

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

[ 0, 0, 0, 2.4858999252319336, 0, 0, -0.9265000224113464, 0, -2.3526999950408936, -0.7820000052452087, -1.7094999551773071, 1.1348999738693237, -1.948099970817566, -2.695199966430664, 0.2694000005722046, -3.45770001411438, -2.0143001079559326, -1.8423999547958374, -3.6923999786376953, -0.5773000121116638, 0.03310000151395798, -3.113800048828125, -1.6166000366210938, -0.6057999730110168, -2.6224000453948975, -2.9144999980926514, -2.651700019836426, -4.594900131225586, -1.4605000019073486, -2.585599899291992, -4.121500015258789, 0.6610999703407288, -0.6255999803543091, -3.8417999744415283, -0.552299976348877, 1.4941999912261963, -2.6150999069213867, -2.59060001373291, -3.710700035095215, -1.5575000047683716, -2.92930006980896, -2.3413000106811523, -3.0130999088287354, -3.9467999935150146, -2.5924999713897705, -4.2967000007629395, -0.582099974155426, -3.191200017929077, -4.9984002113342285, -2.224900007247925, -3.2780001163482666, -5.422999858856201, -1.1794999837875366, -1.9127000570297241, -5.218800067901611, 0.7093999981880188, -0.7199000120162964, -3.7892000675201416, 1.5384999513626099, -0.026499999687075615, -3.6577000617980957, 0.792900025844574, -1.6198999881744385, -4.784999847412109, -0.03759999945759773, 1.7598999738693237, -3.012500047683716, 0.0005000000237487257, 1.9809999465942383, -3.896699905395508, -1.5642000436782837, 1.9313000440597534, -1.134600043296814, -1.348099946975708, 2.1092000007629395, 0.10939999669790268, -2.3389999866485596, 1.329200029373169, -0.9817000031471252, 2.0453999042510986, 1.069200038909912 ]

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

-265.684

null

PW91D

kJ/mol

null

-244.441832

kJ/mol

MOPAC_2593/PM7_reference

In(III)Cl2O2N2 (CAKCAS)

2,593

0

1

O=C(c1ccccc1)O[In](N1[CH]C=CC=C1)N1[CH]C=CC=C1.[Cl].[Cl]

3.1.0

O=C(O[In](N1C=CC=C[CH-]1)N1C=CC=C[CH-]1)c1ccccc1.[Cl-].[Cl-]

2024.03.5

C1=CC=C(C=C1)C(=O)O[In](N2C=CC=C[CH]2)N3C=CC=C[CH]3.[Cl].[Cl]

20240905

[ "PM7" ]

In(III)Cl2O2N2 (CAKCAS) H=-121.1 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 49, 17, 17, 8, 8, 7, 7, 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 ]

[ "In", "Cl", "Cl", "O", "O", "N", "N", "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" ]

[ 0, 0, 0, 2.4102001190185547, 0, 0, -1.0678999423980713, 0, -2.1617000102996826, -0.2921000123023987, 0.5680999755859375, 2.226900100708008, -1.8396999835968018, -0.5698000192642212, 1.270400047302246, 0.12710000574588776, 2.2909998893737793, -0.03519999980926514, -0.02449999935925007, -2.2934000492095947, -0.16509999334812164, -1.419600009918213, -0.005400000140070915, 2.3285999298095703, -2.188699960708618, -0.011099999770522118, 3.578200101852417, -1.6131999492645264, 0.4941999912261963, 4.745299816131592, -2.3468000888824463, 0.490200012922287, 5.928899765014648, -3.646399974822998, -0.015699999406933784, 5.9405999183654785, -4.217800140380859, -0.5200999975204468, 4.772500038146973, -3.488600015640259, -0.5199999809265137, 3.5861001014709473, 0.8208000063896179, 2.8970000743865967, 0.9595999717712402, 0.977400004863739, 4.286200046539307, 1.0140000581741333, 0.4066999852657318, 5.073500156402588, 0.018400000408291817, -0.30730000138282776, 4.452499866485596, -1.0037000179290771, -0.4278999865055084, 3.059799909591675, -1.0023000240325928, 1.092900037765503, -3.058300018310547, -0.1655000001192093, 1.0419000387191772, -4.446300029754639, -0.3240000009536743, -0.19429999589920044, -5.066299915313721, -0.48899999260902405, -1.3447999954223633, -4.283299922943115, -0.48649999499320984, -1.2272000312805176, -2.8987998962402344, -0.3237999975681305, -0.5935999751091003, 0.8871999979019165, 4.719399929046631, -1.9061000347137451, 0.8809000253677368, 6.843699932098389, -4.218400001525879, -0.017999999225139618, 6.867700099945068, -5.2316999435424805, -0.9140999913215637, 4.788000106811523, -3.9207000732421875, -0.9139000177383423, 2.662600040435791, 1.2630000114440918, 2.251199960708618, 1.7419999837875366, 1.542199969291687, 4.7347002029418945, 1.8280999660491943, 0.5169000029563904, 6.157599925994873, 0.03819999843835831, -0.766700029373169, 5.035299777984619, -1.7990000247955322, -0.9872000217437744, 2.5480000972747803, -1.8046000003814697, 2.0629000663757324, -2.547800064086914, -0.03610000014305115, 1.9621000289916992, -5.026400089263916, -0.31940001249313354, -0.25839999318122864, -6.146500110626221, -0.6187999844551086, -2.327899932861328, -4.730299949645996, -0.6140999794006348, -2.127500057220459, -2.2555999755859375, -0.3190999925136566 ]

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

-506.6824

null

PW91D

kJ/mol

null

-443.474712

kJ/mol

MOPAC_2594/PM7_reference

In(III)Cl6(3-) (FUVCAA)

2,594

-3

1

Cl[In-3](Cl)Cl.[Cl].[Cl].[Cl]

3.1.0

Cl[In](Cl)Cl.[Cl-].[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].[Cl].Cl[In](Cl)Cl

20240905

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

In(III)Cl6(3-) (FUVCAA) H=-149.5 HR=PW91D

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

[ 49, 17, 17, 17, 17, 17, 17 ]

[ "In", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.540800094604492, 0, 0, 0.0017000000225380063, 0, -2.5406999588012695, 0.0027000000700354576, -2.540800094604492, 0.002099999925121665, -0.0035000001080334187, 2.540600061416626, 0.00009999999747378752, -0.0005000000237487257, 0.002099999925121665, 2.5406999588012695, -2.540600061416626, -0.0044999998062849045, -0.002199999988079071 ]

[ 1, 3, 1, 1, 7, 1, 1, 5, 1 ]

-625.508

null

PW91D

kJ/mol

null

-694.385008

kJ/mol

MOPAC_2595/PM7_reference

In(III)F2C2(-) (CUPRIO)

2,595

-1

1

C[In-](F)F.[CH3]

3.1.0

C[In](F)F.[CH3-]

2024.03.5

[CH3].C[In](F)F

20240905

[ "CHARGE=-1", "PM7" ]

In(III)F2C2(-) (CUPRIO) H=-183.5 HR=PW91D

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

[ 49, 9, 9, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9599000215530396, 0, 0, -0.6572999954223633, 0, -1.84660005569458, -0.7336000204086304, -1.7970000505447388, 1.0390000343322754, 0.11159999668598175, -2.4346001148223877, 1.2639000415802002, -1.4213999509811401, -2.312700033187866, 0.38119998574256897, -1.2354999780654907, -1.5103000402450562, 1.9519000053405762, -0.7401000261306763, 1.8039000034332275, 1.0226000547409058, -1.3890000581741333, 2.3387999534606934, 0.3409999907016754, 0.1071000024676323, 2.422300100326538, 1.2891000509262085, -1.2862999439239502, 1.5195000171661377, 1.9104000329971313 ]

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

-767.764

null

PW91D

kJ/mol

null

-749.952712

kJ/mol

MOPAC_2596/PM7_reference

In(III)F6(3-) (LORCIE)

2,596

-3

1

F[In-3](F)F.[F].[F].[F]

3.1.0

F[In](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[In](F)F

20240905

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

In(III)F6(3-) (LORCIE) H=-271.5 HR=PW91D

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

[ 49, 9, 9, 9, 9, 9, 9 ]

[ "In", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.0552000999450684, 0, 0, -0.0003000000142492354, 0, -2.0552000999450684, 0.00279999990016222, 0.0035000001080334187, 2.0552000999450684, -0.0031999999191612005, 2.0552000999450684, -0.006099999882280827, 0.0007999999797903001, -2.0552000999450684, 0.005100000184029341, -2.0552000999450684, -0.0031999999191612005, 0.0027000000700354576 ]

[ 1, 3, 1, 1, 5, 1, 1, 7, 1 ]

-1,135.956

null

PW91D

kJ/mol

null

-1,084.145528

kJ/mol

MOPAC_2597/PM7_reference

In(III)I2N2C (DACJIA)

2,597

0

1

CC[In]1[N](C)(C)CC[N]1(C)C.[I].[I]

3.1.0

CC[In]1[N+](C)(C)CC[N+]1(C)C.I.I

2024.03.5

CC[In]1[N](C)(C)CC[N]1(C)C.[I].[I]

20240905

[ "PM7" ]

In(III)I2N2C (DACJIA) H=-44.2 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, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 49, 53, 53, 7, 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, 7 ]

[ "In", "I", "I", "N", "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", "N" ]

[ 0, 0, 0, 2.7653000354766846, 0, 0, -0.5259000062942505, 0, -2.6933999061584473, -2.3345000743865967, -0.6951000094413757, 0.6219000220298767, -0.367000013589859, 2.0048000812530518, 0.8461999893188477, -2.411600112915039, -2.1844000816345215, 0.5167999863624573, -1.249400019645691, -2.825200080871582, 1.2956000566482544, 0.07360000163316727, 3.1459999084472656, -0.05739999935030937, -2.6745998859405518, -0.2718999981880188, 2.01419997215271, -3.365999937057495, -0.10509999841451645, -0.28450000286102295, 1.0989999771118164, -2.6572999954223633, 1.8016999959945679, 0.40540000796318054, -3.2293999195098877, -0.4424999952316284, -2.3629000186920166, -2.4714999198913574, -0.5600000023841858, -3.3763999938964844, -2.585400104522705, 0.8959000110626221, -1.3559000492095947, -3.932499885559082, 1.267899990081787, -1.3131999969482422, -2.5423998832702637, 2.3705999851226807, 0.1670999974012375, 2.0513999462127686, 1.8055000305175781, -1.437999963760376, 2.0917999744415283, 1.0657999515533447, -0.1103999987244606, 4.1143999099731445, 0.4253000020980835, -0.46299999952316284, 3.158600091934204, -1.0135999917984009, 1.1470999717712402, 3.109600067138672, -0.28700000047683716, -1.9052000045776367, -0.609000027179718, 2.7256999015808105, -3.6477999687194824, -0.6535999774932861, 2.3587000370025635, -2.7086000442504883, 0.832099974155426, 2.071500062942505, -3.274600028991699, -0.5056999921798706, -1.3083000183105469, -3.2191998958587646, 0.9890000224113464, -0.3499999940395355, -4.396599769592285, -0.2919999957084656, 0.05169999971985817, 2.1224000453948975, -2.6073999404907227, 1.3866000175476074, 0.9950000047683716, -3.655600070953369, 2.254199981689453, 1.031000018119812, -1.9046000242233276, 2.603600025177002, -0.35530000925064087, -3.115999937057495, -1.232300043106079, 0.483599990606308, -4.30079984664917, -0.20180000364780426, 1.3756999969482422, -2.9203999042510986, -0.8769999742507935, 0.07530000060796738, -2.3817999362945557, 0.7450000047683716 ]

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

-184.9328

null

PW91D

kJ/mol

null

-228.580288

kJ/mol

MOPAC_2598/PM7_reference

In(III)I4(-) (AHOMIT)

2,598

-1

1

I[In-](I)I.[I]

3.1.0

I.I[In](I)I

2024.03.5

[In](I)(I)I.[I]

20240905

[ "CHARGE=-1", "PM7" ]

In(III)I4(-) (AHOMIT) H=-126.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 49, 53, 53, 53, 53 ]

[ "In", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.7342000007629395, 0, 0, -0.9136999845504761, 0, -2.5769999027252197, -0.9120000004768372, 2.2307000160217285, 1.2914999723434448, -0.9093999862670898, -2.233599901199341, 1.2883000373840332 ]

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

-529.6944

null

PW91D

kJ/mol

null

-653.126584

kJ/mol

MOPAC_2599/PM7_reference

In(III)N2IBrIn (CIHPOY)

2,599

0

1

Br[In]1[N](C)(C)CC[N]1(C)C.Br[In]1[N](C)(C)CC[N]1(C)C.[Br].[I]

3.1.0

Br.C[N+]1(C)CC[N+](C)(C)[In]1Br.C[N+]1(C)CC[N+](C)(C)[In]1Br.I

2024.03.5

C[N]1(C)CC[N](C)(C)[In]1Br.C[N]1(C)CC[N](C)(C)[In]1Br.[Br].[I]

20240905

[ "PM7" ]

In(III)N2IBrIn (CIHPOY) H=-136.0 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, 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 ]

[ 49, 49, 53, 35, 7, 7, 7, 7, 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, 35, 35 ]

[ "In", "In", "I", "Br", "N", "N", "N", "N", "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", "Br", "Br" ]

[ 0, 0, 0, 2.8062000274658203, 0, 0, -0.374099999666214, 0, -2.7732999324798584, -0.4966000020503998, 2.4765000343322754, 0.3176000118255615, -0.9265000224113464, -2.2855000495910645, 0.006599999964237213, 4.078400135040283, -1.0026999711990356, -1.9003000259399414, 3.5455000400543213, 1.8583999872207642, -1.3839999437332153, -0.8424999713897705, -0.40560001134872437, 2.3046998977661133, 4.679299831390381, 0.0925000011920929, -2.7348999977111816, 3.751699924468994, 1.319599986076355, -2.767899990081787, -0.8928999900817871, -2.7467000484466553, 1.4335999488830566, -1.570199966430664, -1.7174999713897705, 2.3538999557495117, 3.1805999279022217, -1.8253999948501587, -2.765500068664551, 5.202600002288818, -1.879699945449829, -1.4479999542236328, 2.538800001144409, 2.961199998855591, -1.4687000513076782, 4.821800231933594, 2.4683001041412354, -0.8968999981880188, -2.3355000019073486, -2.3273000717163086, -0.49149999022483826, -0.14090000092983246, -3.271899938583374, -0.7979000210762024, 0.2913999855518341, -0.44929999113082886, 3.277100086212158, -1.7941999435424805, 0.6445000171661377, 2.7855000495910645, 4.883200168609619, -0.2442999929189682, -3.7743000984191895, 5.6691999435424805, 0.37940001487731934, -2.314500093460083, 4.176799774169922, 2.0841000080108643, -3.453399896621704, 2.75819993019104, 1.0475000143051147, -3.2002999782562256, 0.1729000061750412, -2.894700050354004, 1.7375999689102173, -1.3832999467849731, -3.7348999977111816, 1.5628000497817993, -1.614300012588501, -2.1259000301361084, 3.3877999782562256, -2.6285998821258545, -1.5678999423980713, 2.0460000038146973, 2.43179988861084, -1.1900999546051025, -3.2672998905181885, 2.640199899673462, -2.56469988822937, -2.1489999294281006, 3.718600034713745, -2.379699945449829, -3.549099922180176, 4.815899848937988, -2.819000005722046, -1.0130000114440918, 5.787300109863281, -1.3767000436782837, -0.659500002861023, 5.888500213623047, -2.159899950027466, -2.2609000205993652, 2.292799949645996, 3.3231000900268555, -0.45080000162124634, 1.5983999967575073, 2.6089000701904297, -1.9277000427246094, 2.8882999420166016, 3.8234000205993652, -2.0536999702453613, 5.571499824523926, 1.6949000358581543, -0.6729000210762024, 4.642199993133545, 3.022700071334839, 0.04470000043511391, 5.26200008392334, 3.1765999794006348, -1.6140999794006348, -2.938999891281128, -1.531000018119812, -0.028200000524520874, -2.8341000080108643, -3.289299964904785, -0.30000001192092896, -2.365000009536743, -2.1563000679016113, -1.5829999446868896, -0.15240000188350677, -2.9962000846862793, -1.8652000427246094, -0.5311999917030334, -4.297800064086914, -0.7200000286102295, 0.9111999869346619, -3.291800022125244, -0.4657000005245209, 1.0124000310897827, -1.2401000261306763, 3.0113000869750977, -0.028300000354647636, -0.6251000165939331, 4.314000129699707, 0.8361999988555908, 0.5149999856948853, 3.260699987411499, -1.2654000520706177, 1.608299970626831, 2.916300058364868, -2.2588999271392822, 0.3968000113964081, 3.7507998943328857, -2.5957999229431152, 0.8098999857902527, 2.048099994659424, 3.343100070953369, 1.3583999872207642, 2.0648999214172363, 3.0524001121520996, -2.311500072479248, 1.1035000085830688 ]

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

-569.024

null

PW91D

kJ/mol

null

-649.2522

kJ/mol

MOPAC_2600/PM7_reference

In(III)N2O6 (BPACIN)

2,600

0

1

c1ccc(nc1)c1ccccn1.CC(=O)O[In](OC(=O)C)OC(=O)C

3.1.0

CC(=O)O[In](OC(C)=O)OC(C)=O.c1ccc(-c2ccccn2)nc1

2024.03.5

CC(=O)O[In](OC(=O)C)OC(=O)C.C1=CC=NC(=C1)C2=NC=CC=C2

20240905

[ "PM7" ]

In(III)N2O6 (BPACIN) H=-285.0 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]

[ 49, 7, 7, 8, 8, 8, 8, 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, 8, 8 ]

[ "In", "N", "N", "O", "O", "O", "O", "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", "O", "O" ]

[ 0, 0, 0, 2.332900047302246, 0, 0, 0.8123000264167786, 0, -2.233799934387207, -1.1174999475479126, -1.6581000089645386, -1.132200002670288, 0.636900007724762, -2.2799999713897705, -0.039900001138448715, -1.6115000247955322, -0.035599999129772186, 1.6058000326156616, 0.4262999892234802, 0.00839999970048666, 2.303100109100342, -0.3831999897956848, 2.5855000019073486, -0.7840999960899353, -0.6049000024795532, 3.9881999492645264, -1.2359999418258667, -0.3546000123023987, -2.601799964904785, -0.7512000203132629, -0.6151999831199646, -4.010700225830078, -1.1627999544143677, -0.8070999979972839, -0.020999999716877937, 2.5878000259399414, -1.2968000173568726, -0.044599998742341995, 3.9937000274658203, 3.0483999252319336, -0.00139999995008111, 1.1380000114440918, 4.45389986038208, 0.00039999998989515007, 1.1365000009536743, 5.125199794769287, 0.003700000001117587, -0.07699999958276749, 4.386199951171875, 0.004100000020116568, -1.2617000341415405, 2.9895999431610107, 0.0017000000225380063, -1.1949000358581543, 2.156899929046631, -0.0010999999940395355, -2.4251999855041504, 2.706199884414673, -0.006200000178068876, -3.711699962615967, 1.8463000059127808, -0.010900000110268593, -4.81220006942749, 0.47269999980926514, -0.010700000450015068, -4.608500003814697, -0.01590000092983246, -0.0052999998442828655, -3.291800022125244, -1.1555999517440796, 4.022299766540527, -2.185699939727783, 0.3481999933719635, 4.5208001136779785, -1.3592000007629395, -1.1970000267028809, 4.539000034332275, -0.48910000920295715, -0.23430000245571136, -4.192399978637695, -2.1772000789642334, -0.12110000103712082, -4.72130012512207, -0.4853000044822693, -1.6936999559402466, -4.226200103759766, -1.169600009918213, -1.6577999591827393, -1.0503000020980835, 4.256999969482422, -0.5026000142097473, 0.22750000655651093, 4.702499866485596, -2.13919997215271, 0.6496999859809875, 4.129799842834473, 2.486299991607666, -0.004000000189989805, 2.093899965286255, 4.992199897766113, -0.0008999999845400453, 2.0810999870300293, 6.214200019836426, 0.00559999980032444, -0.1128000020980835, 4.900400161743164, 0.006000000052154064, -2.219099998474121, 3.7818000316619873, -0.007000000216066837, -3.8638999462127686, 2.2565999031066895, -0.014999999664723873, -5.8221001625061035, -0.22210000455379486, -0.014700000174343586, -5.4440999031066895, -1.1015000343322754, -0.00559999980032444, -3.0660998821258545, -1.1562999486923218, 1.642300009727478, -1.1382999420166016, 0.6047000288963318, 2.2692999839782715, -0.06129999831318855 ]

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

-1,192.44

null

PW91D

kJ/mol

null

-1,037.92488

kJ/mol