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float64
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27.1
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stringclasses
48 values
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MOPAC_701/PM7_reference
Fe(CO)3C2 (FCPENO)
701
0
3
[O][C][Fe]1([C][O])([C][O])([C][O])C(=O)C=CC1=O
3.1.0
O=C1C=CC(=O)[Fe]1([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]
2024.03.5
C1=CC(=O)[Fe]([C][O])([C][O])([C][O])([C][O])C1=O
20240905
[ "RELSCF=100", "TRIPLET", "UHF", "PM7" ]
Fe(CO)3C2 (FCPENO) H=-173.8 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 26, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 6, 6, 6, 8, 8, 1 ]
[ "Fe", "C", "O", "C", "O", "C", "O", "C", "O", "C", "H", "C", "C", "C", "O", "O", "H" ]
[ 0, 0, 0, 1.8346999883651733, 0, 0, 2.976799964904785, 0, 0.00279999990016222, -1.8169000148773193, -0.041099999099969864, 0.25189998745918274, -2.947200059890747, -0.07450000196695328, 0.41119998693466187, -0.0754999965429306, 1.6160000562667847, -0.8148999810218811, -0.12639999389648438, 2.6243999004364014, -1.356600046157837, 0.10679999738931656, -1.6332000494003296, 1.242400050163269, 0.054099999368190765, -2.539599895477295, 0.4147000014781952, 0.20329999923706055, -1.34089994430542, 2.5931999683380127, 0.2676999866962433, -2.1333999633789062, 3.330399990081787, -0.09700000286102295, -0.9254999756813049, -1.541599988937378, 0.1120000034570694, 0.9006999731063843, 1.7596999406814575, 0.21050000190734863, 0.004900000058114529, 2.9114999771118164, -0.16169999539852142, -1.4845999479293823, -2.542099952697754, 0.09449999779462814, 2.1135001182556152, 1.8252999782562256, 0.27959999442100525, 0.3984000086784363, 3.909600019454956 ]
[ 1, 12, 1, 1, 6, 1, 1, 2, 1, 1, 4, 1, 1, 8, 1, 1, 13, 1, 2, 3, 1, 4, 5, 1, 6, 7, 1, 8, 9, 2, 8, 10, 1, 10, 14, 2, 10, 11, 1, 12, 15, 1, 13, 16, 2, 13, 14, 1, 14, 17, 1 ]
-727.1792
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-982.662608
kJ/mol
MOPAC_702/PM7_reference
Fe(CO)4(2-)
702
-2
1
[O][C][Fe-2]([C][O])([C][O])[C][O]
3.1.0
[O-][C-2][Fe]([C-2][O-])([C-2][O-])[C-2][O-]
2024.03.5
[C]([O])[Fe]([C][O])([C][O])[C][O]
20240905
[ "CHARGE=-2", "PULAY", "PM7" ]
Fe(CO)4(2-) H=-115.1 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]
[ 26, 6, 8, 6, 6, 6, 8, 8, 8 ]
[ "Fe", "C", "O", "C", "C", "C", "O", "O", "O" ]
[ 0, 0, 0, 1.669700026512146, 0, 0, 2.865799903869629, 0, 0.07429999858140945, -1.3623000383377075, 0.21699999272823334, -0.9398000240325928, -0.15639999508857727, -1.6598999500274658, 0.1006999984383583, -0.14790000021457672, 1.4384000301361084, 0.8349000215530396, -2.3821001052856445, 0.33399999141693115, -1.5582000017166138, -0.24500000476837158, -2.8550000190734863, 0.0957999974489212, -0.22910000383853912, 2.506500005722046, 1.3723000288009644 ]
[ 1, 4, 1, 1, 2, 1, 1, 5, 1, 1, 6, 1, 2, 3, 1, 4, 7, 1, 5, 8, 1, 6, 9, 1 ]
-481.5784
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-614.332536
kJ/mol
MOPAC_703/PM7_reference
Fe(CO)5 (FOJBOV)
703
0
1
[O][C][Fe]([C][O])([C][O])([C][O])[C][O]
3.1.0
[O-][C-2][Fe]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]
2024.03.5
[C]([O])[Fe]([C][O])([C][O])([C][O])[C][O]
20240905
[ "PULAY", "PM7" ]
Fe(CO)5 (FOJBOV) H=-173.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]
[ 26, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]
[ "Fe", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]
[ 0, 0, 0, 1.7763999700546265, 0, 0, -0.30059999227523804, 0, -1.7318999767303467, -0.3301999866962433, 1.7240999937057495, 0.00039999998989515007, -0.3215000033378601, -0.0005000000237487257, 1.7280999422073364, -0.3287999927997589, -1.7244999408721924, -0.0005000000237487257, 2.9263999462127686, 0.00009999999747378752, -0.0008999999845400453, -0.4580000042915344, -0.00009999999747378752, -2.8773999214172363, -0.5139999985694885, 2.866300106048584, 0.0010000000474974513, -0.5083000063896179, -0.0008999999845400453, 2.8694000244140625, -0.5113000273704529, -2.867000102996826, -0.0007999999797903001 ]
[ 1, 3, 1, 1, 6, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 7, 1, 3, 8, 1, 4, 9, 1, 5, 10, 1, 6, 11, 1 ]
-725.0872
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-850.364528
kJ/mol
MOPAC_704/PM7_reference
Fe(II)(H2O)5.Br
704
1
1
Br[Fe+].O.O.O.O.O
3.1.0
O.O.O.O.O.[Fe]Br
2024.03.5
O.O.O.O.O.[Fe]Br
20240905
[ "CHARGE=1", "PM7" ]
Fe(II)(H2O)5.Br H=-137.9 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 26, 35, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "Br", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.422800064086914, 0, 0, -0.7235999703407288, 0, -1.9711999893188477, -0.5830000042915344, -2.0174999237060547, -0.1347000002861023, 0.350600004196167, 0.10100000351667404, 2.0813000202178955, 0.39989998936653137, 2.034600019454956, -0.41350001096725464, -2.1500000953674316, -0.07699999958276749, 0.20059999823570251, -2.6285998821258545, 0.1526000052690506, -0.6284000277519226, -2.5141000747680664, 0.5188999772071838, 0.8833000063896179, 0.08619999885559082, -2.6610000133514404, 0.1843000054359436, -1.4118000268936157, -2.2246999740600586, 0.36570000648498535, 0.0421999990940094, 2.6605000495910645, 0.25130000710487366, 1.363800048828125, 2.28410005569458, -0.5055000185966492, -0.4465999901294708, -0.8410999774932861, -2.4161999225616455, -0.2822999954223633, 0.7102000117301941, -2.498300075531006, 1.1517000198364258, 0.6435999870300293, 2.328399896621704, 0.5742999911308289, -0.7767999768257141, 2.4804000854492188 ]
[ 1, 2, 1, 3, 15, 1, 3, 14, 1, 4, 10, 1, 4, 11, 1, 5, 16, 1, 5, 17, 1, 6, 13, 1, 6, 12, 1, 7, 8, 1, 7, 9, 1 ]
-576.9736
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-636.248328
kJ/mol
MOPAC_705/PM7_reference
Fe(II)(H2O)5.Cl
705
1
1
Cl[Fe+].O.O.O.O.O
3.1.0
Cl[Fe].O.O.O.O.O
2024.03.5
O.O.O.O.O.Cl[Fe]
20240905
[ "CHARGE=1", "PM7" ]
Fe(II)(H2O)5.Cl H=-148.4 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 26, 17, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "Cl", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.2163000106811523, 0, 0, -0.546500027179718, 0, -2.0322999954223633, -0.4020000100135803, -1.9327000379562378, 0.7142999768257141, 0.30329999327659607, 0.09709999710321426, 2.0604000091552734, 0.42559999227523804, 1.9457999467849731, -0.6941999793052673, -2.134000062942505, -0.22280000150203705, 0.021800000220537186, -2.5648999214172363, -0.0013000000035390258, -0.8346999883651733, -2.5689001083374023, 0.35010001063346863, 0.6890000104904175, 0.18559999763965607, -2.573199987411499, 0.23970000445842743, -1.3259999752044678, -2.2400999069213867, 0.5299000144004822, 0.1143999993801117, 2.615299940109253, -0.040699999779462814, 1.4184999465942383, 2.1070001125335693, -0.7580999732017517, 0.06930000334978104, -0.6093000173568726, -2.515199899673462, -0.35740000009536743, 0.8892999887466431, -2.4402999877929688, 1.250599980354309, 0.35569998621940613, 2.2737998962402344, 0.25119999051094055, -0.8226000070571899, 2.4540998935699463 ]
[ 1, 2, 1, 3, 14, 1, 3, 15, 1, 4, 10, 1, 4, 11, 1, 5, 16, 1, 5, 17, 1, 6, 13, 1, 6, 12, 1, 7, 8, 1, 7, 9, 1 ]
-620.9056
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-685.498192
kJ/mol
MOPAC_706/PM7_reference
Fe(II)(H2O)5.F
706
1
1
F[Fe+].O.O.O.O.O
3.1.0
F[Fe].O.O.O.O.O
2024.03.5
O.O.O.O.O.F[Fe]
20240905
[ "CHARGE=1", "PM7" ]
Fe(II)(H2O)5.F H=-184.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 26, 9, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "F", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.7719000577926636, 0, 0, 0.5756999850273132, 0, -2.054500102996826, -0.5002999901771545, -1.951200008392334, 0.6448000073432922, -0.6901000142097473, 0.2587999999523163, 1.9819999933242798, 0.4223000109195709, 2.023699998855591, -0.353300005197525, -2.126499891281128, -0.17399999499320984, -0.021400000900030136, -2.496000051498413, 0.5221999883651733, -0.6069999933242798, -2.5257999897003174, 0.01889999955892563, 0.8664000034332275, 0.27320000529289246, -2.546600103378296, 0.511900007724762, -1.2438000440597534, -2.3705999851226807, 0.149399995803833, 0.5807999968528748, 2.1510000228881836, -1.3279000520706177, 1.2999000549316406, 2.28629994392395, 0.04540000110864639, -0.0017000000225380063, -0.567799985408783, -2.602799892425537, 1.493499994277954, -0.3452000021934509, -2.231600046157837, -0.2540999948978424, 1.0525000095367432, 2.3719000816345215, -0.3431999981403351, -0.49790000915527344, 2.5236001014709473 ]
[ 1, 2, 1, 3, 14, 1, 3, 15, 1, 4, 11, 1, 4, 10, 1, 5, 16, 1, 5, 17, 1, 6, 12, 1, 6, 13, 1, 7, 8, 1, 7, 9, 1 ]
-772.7848
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-813.909336
kJ/mol
MOPAC_707/PM7_reference
Fe(II)Br2.4(H2O)
707
0
1
O[Fe]O.Br.Br.O.O
3.1.0
Br.Br.O.O.O[Fe]O
2024.03.5
O.O.O[Fe]O.Br.Br
20240905
[ "UHF", "PM7" ]
Fe(II)Br2.4(H2O) H=-248.8 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]
[ 26, 8, 35, 8, 35, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "O", "Br", "O", "Br", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.471400022506714, 0, 0, -0.13259999454021454, 0, -3.0109000205993652, -0.6291999816894531, -1.5855000019073486, 0.6205999851226807, 1.1028000116348267, 0.8108000159263611, 2.603100061416626, 0.5983999967575073, 1.6069999933242798, -0.6730999946594238, -2.35509991645813, 0.11580000072717667, -0.02850000001490116, 2.8801000118255615, -0.6134999990463257, -0.6183000206947327, 2.464400053024292, 0.8682000041007996, -0.45910000801086426, -2.563999891281128, -0.09740000218153, 0.9006999731063843, -2.6080000400543213, -0.70169997215271, -0.4970000088214874, -0.13570000231266022, -2.384399890899658, 0.593999981880188, 2.387200117111206, 0.3352000117301941, 2.065000057220459, 0.18400000035762787, 1.3940999507904053, -2.631999969482422, 0.32089999318122864, 2.4230000972747803, -0.28299999237060547 ]
[ 1, 6, 1, 1, 4, 1, 2, 8, 1, 2, 9, 1, 3, 14, 1, 4, 12, 1, 5, 13, 1, 6, 15, 1, 7, 11, 1, 7, 10, 1 ]
-1,040.9792
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,016.159712
kJ/mol
MOPAC_708/PM7_reference
Fe(II)Cl4(2-) (GOXLUA)
708
-2
5
Cl[Fe-2](Cl)(Cl)Cl
3.1.0
Cl[Fe](Cl)(Cl)Cl
2024.03.5
Cl[Fe](Cl)(Cl)Cl
20240905
[ "UHF", "CHARGE=-2", "QUINTET", "PM7" ]
Fe(II)Cl4(2-) (GOXLUA) H=-105.2 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 26, 17, 17, 17, 17 ]
[ "Fe", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 2.1731998920440674, 0, 0, -2.173099994659424, 0, -0.006000000052154064, 0.003100000089034438, 2.2734999656677246, 0.7116000056266785, -0.0032999999821186066, -2.281899929046631, -0.6836000084877014 ]
[ 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1 ]
-440.1568
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-583.442064
kJ/mol
MOPAC_709/PM7_reference
Fe(III)(CN)6(3-)
709
-3
2
N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N
3.1.0
N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
2024.03.5
C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
20240905
[ "CHARGE=-3", "OPEN(5,3)", "PULAY", "SYMMETRY", "PM7" ]
Fe(III)(CN)6(3-) H=289.0 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]
[ 26, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]
[ "Fe", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]
[ 0, 0, 0, 1.9138000011444092, 0, 0, 0, 0, -1.9138000011444092, 0, 0, 1.9138000011444092, -1.9138000011444092, 0, 0, 0, -1.9138000011444092, 0, 0, 1.9138000011444092, 0, 3.083199977874756, 0, 0, 0, 0, 3.083199977874756, -3.083199977874756, 0, 0, 0, -3.083199977874756, 0, 0, 3.083199977874756, 0, 0, 0, -3.083199977874756 ]
[ 1, 3, 1, 1, 5, 1, 1, 6, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 8, 3, 3, 13, 3, 4, 9, 3, 5, 10, 3, 6, 11, 3, 7, 12, 3 ]
1,209.176
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
440.11496
kJ/mol
MOPAC_710/PM7_reference
Fe(III)(Ox)3
710
-3
2
O=C1O[Fe-3]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2
3.1.0
O=C1O[Fe]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3
2024.03.5
C1(=O)C(=O)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3
20240905
[ "CHARGE=-3", "UHF", "PM7" ]
Fe(III)(Ox)3 H=-506.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]
[ 26, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]
[ "Fe", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]
[ 0, 0, 0, 1.9912999868392944, 0, 0, 0.2596000134944916, 0, -1.975100040435791, -0.29490000009536743, 1.9337999820709229, -0.3765999972820282, -1.9909000396728516, -0.02879999950528145, 0.03759999945759773, -0.29660001397132874, 0.03269999846816063, 1.969599962234497, 0.32850000262260437, -1.934000015258789, 0.34369999170303345, 2.523200035095215, 0.023399999365210533, -1.173799991607666, 1.4925999641418457, -0.029200000688433647, -2.348900079727173, -1.534000039100647, 2.2871999740600586, -0.40130001306533813, -2.5439999103546143, 1.1096999645233154, -0.20499999821186066, -0.1362999975681305, -1.1067999601364136, 2.549799919128418, 0.18479999899864197, -2.286799907684326, 1.5750000476837158, -0.22020000219345093, -1.2720999717712402, 3.755500078201294, 0.28690001368522644, -3.437299966812134, 1.9674999713897705, -1.9089000225067139, 3.4370999336242676, -0.5608000159263611, -3.7500998973846436, 1.2760000228881836, -0.2797999978065491, 3.7253000736236572, 0.08330000191926956, -1.3730000257492065, 1.847599983215332, -0.09350000321865082, -3.5143001079559326 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 3, 9, 1, 4, 10, 1, 5, 11, 1, 6, 12, 1, 7, 13, 1, 8, 9, 1, 8, 18, 2, 9, 19, 2, 10, 16, 2, 10, 11, 1, 11, 17, 2, 12, 13, 1, 12, 14, 2, 13, 15, 2 ]
-2,120.0328
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,286.978584
kJ/mol
MOPAC_711/PM7_reference
Fe(III)Br4(-) (EPYMBF)
711
-1
6
[Br-][Fe](Br)(Br)Br
3.1.0
Br[Fe](Br)(Br)Br
2024.03.5
[Fe](Br)(Br)(Br)Br
20240905
[ "UHF", "SEXTET", "CHARGE=-1", "PM7" ]
Fe(III)Br4(-) (EPYMBF) H=-125.8 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 35, 35, 35, 35, 26 ]
[ "Br", "Br", "Br", "Br", "Fe" ]
[ 0, 0, 0, 3.6491000652313232, 0, 0, 1.7670999765396118, 0, -3.1951000690460205, 2.8571999073028564, -3.1438000202178955, -1.6650999784469604, 1.7735999822616577, -1.1461999416351318, -1.0460000038146973 ]
[ 1, 5, 1, 2, 5, 1, 3, 5, 1, 4, 5, 1 ]
-526.3472
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-498.385528
kJ/mol
MOPAC_712/PM7_reference
Fe(III)Cl3N2 (FINJIV)
712
0
6
C[N]([Fe]([N](C)(C)C)(Cl)(Cl)Cl)(C)C
3.1.0
C[N+](C)(C)[Fe](Cl)(Cl)(Cl)[N+](C)(C)C
2024.03.5
C[N](C)(C)[Fe]([N](C)(C)C)(Cl)(Cl)Cl
20240905
[ "UHF", "SEXTET", "PM7" ]
Fe(III)Cl3N2 (FINJIV) H=-91.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]
[ 26, 17, 17, 7, 7, 6, 6, 6, 6, 17, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "Cl", "Cl", "N", "N", "C", "C", "C", "C", "Cl", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.2044999599456787, 0, 0, -1.111199975013733, 0, -1.9042999744415283, -0.0003000000142492354, 2.0097999572753906, 0.00430000014603138, -0.000699999975040555, -2.0099000930786133, 0.002300000051036477, -1.4081000089645386, -2.534899950027466, 0.0017999999690800905, 0.7031999826431274, -2.5364999771118164, 1.2203999757766724, -1.4075000286102295, 2.535599946975708, 0.01119999960064888, 0.7096999883651733, 2.535599946975708, 1.2193000316619873, -1.0931999683380127, 0.0013000000035390258, 1.9127999544143677, 0.6980999708175659, 2.533400058746338, -1.2187000513076782, 0.7031999826431274, -2.5327999591827393, -1.2174999713897705, -1.4333000183105469, -3.635999917984009, 0.0012000000569969416, -1.961400032043457, -2.184299945831299, 0.8962000012397766, -1.961400032043457, -2.1851000785827637, -0.8925999999046326, 0.7250999808311462, -3.6377999782562256, 1.2346999645233154, 0.19820000231266022, -2.1970999240875244, 2.146699905395508, 1.751099944114685, -2.1779000759124756, 1.2588000297546387, -1.9744000434875488, 2.1644999980926514, -0.8658999800682068, -1.9479000568389893, 2.2067999839782715, 0.9212999939918518, -1.4313000440597534, 3.6366000175476074, -0.014999999664723873, 0.210999995470047, 2.194999933242798, 2.1484999656677246, 0.7283999919891357, 3.637200117111206, 1.2345000505447388, 1.7588000297546387, 2.180000066757202, 1.2510000467300415, 0.19939999282360077, 2.1775999069213867, -2.1422998905181885, 0.70660001039505, 3.634399890899658, -1.2445000410079956, 1.7508000135421753, 2.187700033187866, -1.2513999938964844, 0.7041000127792358, -3.634200096130371, -1.2466000318527222, 0.21299999952316284, -2.1723999977111816, -2.1438000202178955, 1.7581000328063965, -2.19350004196167, -1.242400050163269 ]
[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 1, 10, 1, 4, 11, 1, 4, 8, 1, 4, 9, 1, 5, 12, 1, 5, 6, 1, 5, 7, 1, 6, 15, 1, 6, 13, 1, 6, 14, 1, 7, 16, 1, 7, 18, 1, 7, 17, 1, 8, 19, 1, 8, 21, 1, 8, 20, 1, 9, 23, 1, 9, 24, 1, 9, 22, 1, 11, 25, 1, 11, 27, 1, 11, 26, 1, 12, 29, 1, 12, 28, 1, 12, 30, 1 ]
-383.6728
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-568.065864
kJ/mol
MOPAC_713/PM7_reference
Fe(III)Cl6
713
-3
6
Cl[Fe-3](Cl)(Cl)(Cl)(Cl)Cl
3.1.0
Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl
2024.03.5
Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl
20240905
[ "SYMMETRY", "RELSCF=100", "SHIFT=20", "UHF", "SEXTET", "CHARGE=-3", "PM7" ]
Fe(III)Cl6 H=-56.5 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7 ]
[ 26, 17, 17, 17, 17, 17, 17 ]
[ "Fe", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 2.273400068283081, 0, 0, 0, 0, -2.273400068283081, 0, -2.273400068283081, 0, 0, 0, 2.273400068283081, 0, 2.273400068283081, 0, -2.273400068283081, 0, 0 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 1, 5, 1 ]
-236.396
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-464.394712
kJ/mol
MOPAC_714/PM7_reference
Fe(III)Cp2(+) (FERRIC)
714
1
2
C1=C[CH]C([CH]1)[Fe+]C1C=CC=C1
3.1.0
C1=CC([Fe]C2[CH-]C=C[CH-]2)C=C1
2024.03.5
C1=C[CH]C([CH]1)[Fe]C2C=CC=C2
20240905
[ "CHARGE=1", "UHF", "PM7" ]
Fe(III)Cp2(+) (FERRIC) H=210.2 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]
[ 26, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.1728999614715576, 0, 0, 1.7073999643325806, 0, 1.361199975013733, 0.9351999759674072, 1.208799958229065, 1.5576000213623047, 0.9591000080108643, 1.9780000448226929, 0.34290000796318054, 1.6904000043869019, 1.2142000198364258, -0.6309000253677368, -0.941100001335144, -1.9759000539779663, -0.391400009393692, -1.6748000383377075, -1.2457000017166138, 0.6057000160217285, -2.1705000400543213, -0.01889999955892563, 0.009600000455975533, -1.7166999578475952, 0.019500000402331352, -1.3552000522613525, -0.9332000017166138, -1.1747000217437744, -1.586400032043457, 2.8886001110076904, -0.6978999972343445, -0.42820000648498535, 2.0053999423980713, -0.7006999850273132, 2.137700080871582, 0.5374000072479248, 1.5509999990463257, 2.511899948120117, 0.5884000062942505, 2.9923999309539795, 0.21719999611377716, 1.9742000102996826, 1.5621999502182007, -1.6226999759674072, -0.5608999729156494, -2.990000009536743, -0.2948000133037567, -1.9503999948501587, -1.6232000589370728, 1.5891000032424927, -2.887399911880493, 0.6629999876022339, 0.460999995470047, -2.026900053024292, 0.7368000149726868, -2.1112000942230225, -0.5371999740600586, -1.4875999689102173, -2.551500082015991 ]
[ 1, 2, 1, 1, 9, 1, 2, 6, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 4, 5, 2, 4, 14, 1, 5, 6, 1, 5, 15, 1, 6, 16, 1, 7, 11, 1, 7, 17, 1, 7, 8, 2, 8, 9, 1, 8, 18, 1, 9, 10, 1, 9, 19, 1, 10, 20, 1, 10, 11, 2, 11, 21, 1 ]
879.4768
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
1,009.565728
kJ/mol
MOPAC_715/PM7_reference
Fe(III)F6
715
-3
2
F[Fe-3](F)(F)(F)(F)F
3.1.0
F[Fe](F)(F)(F)(F)F
2024.03.5
F[Fe](F)(F)(F)(F)F
20240905
[ "SYMMETRY", "OPEN(5,6)", "ALLVECS", "CHARGE=-3", "SHIFT=80", "PM7" ]
Fe(III)F6 H=-175.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7 ]
[ 26, 9, 9, 9, 9, 9, 9 ]
[ "Fe", "F", "F", "F", "F", "F", "F" ]
[ 0, 0, 0, 1.8392000198364258, 0, 0, 0, 0, -1.8392000198364258, 0, -1.8392000198364258, 0, 0, 0, 1.8392000198364258, 0, 1.8392000198364258, 0, -1.8392000198364258, 0, 0 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 1, 5, 1 ]
-733.4552
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-958.830544
kJ/mol
MOPAC_716/PM7_reference
FeC6Br (ALCFEA)
716
0
1
[O][C][Fe]1([C][O])([C][O])C[CH]C1.[Br]
3.1.0
Br.[O-][C-2][Fe]1([C-2][O-])([C-2][O-])C[CH-]C1
2024.03.5
C1[CH]C[Fe]1([C][O])([C][O])[C][O].[Br]
20240905
[ "UHF", "PM7" ]
FeC6Br (ALCFEA) H=-110.8 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]
[ 26, 35, 6, 6, 6, 1, 1, 6, 6, 1, 1, 8, 6, 8, 8, 1 ]
[ "Fe", "Br", "C", "C", "C", "H", "H", "C", "C", "H", "H", "O", "C", "O", "O", "H" ]
[ 0, 0, 0, 2.447000026702881, 0, 0, 0.06849999725818634, 0, -2.115600109100342, 0.13570000231266022, 1.7824000120162964, 0.26339998841285706, -1.7719999551773071, 0.08110000193119049, 0.1193000003695488, 1.1194000244140625, 0.06530000269412994, -2.4233999252319336, -0.48410001397132874, 0.7207000255584717, -2.7109999656677246, 0.07370000332593918, -1.9886000156402588, -0.718500018119812, 0.13930000364780426, -0.35839998722076416, 1.7657999992370605, 1.1236000061035156, -2.3027000427246094, -0.7698000073432922, -0.477400004863739, -2.7918999195098877, -0.23829999566078186, 0.20309999585151672, -0.5889999866485596, 2.886899948120117, -0.5350000262260437, -1.2345999479293823, -1.757200002670288, 0.19769999384880066, 2.9149999618530273, 0.4309000074863434, -2.9173998832702637, 0.1527000069618225, 0.2248000055551529, -1.5556999444961548, -1.468000054359436, -2.089099884033203 ]
[ 1, 3, 1, 1, 8, 1, 1, 5, 1, 1, 4, 1, 1, 9, 1, 3, 7, 1, 3, 6, 1, 3, 13, 1, 4, 14, 1, 5, 15, 1, 8, 13, 1, 8, 10, 1, 8, 11, 1, 9, 12, 1, 13, 16, 1 ]
-463.5872
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-728.317248
kJ/mol
MOPAC_717/PM7_reference
FeC6I (ALCOFE10)
717
0
1
[O][C][Fe]1([C][O])C[CH]CC1=O.[I]
3.1.0
I.O=C1C[CH-]C[Fe]1([C-2][O-])[C-2][O-]
2024.03.5
C1[CH]C[Fe]([C][O])([C][O])C1=O.[I]
20240905
[ "PULAY", "PM7" ]
FeC6I (ALCOFE10) H=-97.1 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]
[ 26, 53, 6, 8, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1 ]
[ "Fe", "I", "C", "O", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.631700038909912, 0, 0, -0.47699999809265137, 0, -1.7196999788284302, -0.7997000217437744, -0.0044999998062849045, -2.8234000205993652, -2.311000108718872, 1.419100046157837, 0.5098999738693237, 0.1257999986410141, 2.0497000217437744, 0.7329999804496765, 0.023499999195337296, -2.9804000854492188, -0.14350000023841858, -2.650899887084961, -0.9746999740600586, 0.6590999960899353, 0.02979999966919422, -1.8401000499725342, -0.09070000052452087, -1.9148000478744507, -0.05119999870657921, 0.45910000801086426, -1.0318000316619873, 2.029599905014038, -0.01720000058412552, -3.2039999961853027, 1.6409000158309937, -0.09809999912977219, 0.1412999927997589, 1.8983999490737915, 1.8221999406814575, 0.9890999794006348, 2.6526999473571777, 0.43479999899864197, -2.5801000595092773, 1.7525999546051025, 1.5283000469207764, -1.1062999963760376, 2.5624001026153564, -0.9726999998092651 ]
[ 1, 3, 1, 1, 9, 1, 1, 10, 1, 1, 6, 1, 3, 4, 1, 5, 12, 1, 5, 11, 1, 5, 10, 1, 5, 15, 1, 6, 11, 1, 6, 14, 1, 6, 13, 1, 7, 9, 1, 8, 10, 2, 11, 16, 1 ]
-406.2664
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-553.664536
kJ/mol
MOPAC_718/PM7_reference
FeC9 (BUDFEC01)
718
0
1
[O][C][Fe]12(CC=CC2)CC=CC1
3.1.0
[O-][C-2][Fe]12(CC=CC1)CC=CC2
2024.03.5
C1C=CC[Fe]12(CC=CC2)[C][O]
20240905
[ "PM7" ]
FeC9 (BUDFEC01) H=6.9 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 ]
[ 6, 26, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "Fe", "C", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.817199945449829, 0, 0, 2.9802000522613525, 0, 1.7889000177383423, 1.6832000017166138, 0.5981000065803528, 2.000200033187866, -1.1464999914169312, -0.002899999963119626, 0.011099999770522118, 1.7833000421524048, -0.5870000123977661, -2.000699996948242, 1.7806999683380127, 1.8657000064849854, -0.930400013923645, 1.6829999685287476, -1.8738000392913818, 0.9210000038146973, 3.0878000259399414, -0.03099999949336052, -1.7136000394821167, 3.086699962615967, 1.2791999578475952, -1.1416000127792358, 2.9802000522613525, -1.3115999698638916, 1.2151000499725342, 0.9193999767303467, 0.08079999685287476, 2.577199935913086, 1.0751999616622925, -0.04670000076293945, -2.625, 1.7021000385284424, 2.75, -0.3043999969959259, 1.6276999711990356, -2.7555999755859375, 0.28839999437332153, 1.6275999546051025, 1.6610000133514404, 2.219099998474121, 3.9001998901367188, 0.5317999720573425, 2.0100998878479004, 1.7060999870300293, -1.6471999883651733, -2.224299907684326, 1.073699951171875, 1.9556000232696533, -1.7520999908447266, 0.919700026512146, -1.9460999965667725, 1.6927000284194946, 4.0015997886657715, -0.5885999798774719, -1.8875999450683594, 3.999300003051758, 1.7877000570297241, -0.8503999710083008, 3.899600028991699, -1.8360999822616577, 0.9750000238418579 ]
[ 1, 2, 1, 1, 5, 1, 2, 6, 1, 2, 7, 1, 2, 8, 1, 2, 4, 1, 3, 11, 2, 3, 4, 1, 3, 17, 1, 4, 16, 1, 4, 12, 1, 6, 13, 1, 6, 18, 1, 6, 9, 1, 7, 19, 1, 7, 10, 1, 7, 14, 1, 8, 15, 1, 8, 11, 1, 8, 20, 1, 9, 21, 1, 9, 10, 2, 10, 22, 1, 11, 23, 1 ]
28.8696
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-110.779768
kJ/mol
MOPAC_719/PM7_reference
FeCO(1,3-C4H6)2
719
0
1
[O][C][Fe]12(CC=CC2)CC=CC1
3.1.0
[O-][C-2][Fe]12(CC=CC1)CC=CC2
2024.03.5
C1C=CC[Fe]12(CC=CC2)[C][O]
20240905
[ "KING", "PM7" ]
FeCO(1,3-C4H6)2 H=7.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 26, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "Fe", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.4479000568389893, 0, 0, 2.061300039291382, 0, 1.2908999919891357, 1.1471999883651733, 0.004600000102072954, 2.4135000705718994, -0.0017000000225380063, 3.1884000301361084, -0.027899999171495438, 1.441100001335144, 3.196500062942505, -0.006200000178068876, 2.053299903869629, 3.2007999420166016, 1.2884000539779663, 1.152400016784668, 3.199700117111206, 2.416300058364868, 0.6517999768257141, 1.5982999801635742, 1.1660000085830688, -0.9890000224113464, 1.6755000352859497, 1.9437999725341797, -2.0237998962402344, 1.7400000095367432, 2.433199882507324, -0.5543000102043152, -0.765500009059906, 0.5389000177383423, -0.5210999846458435, 0.21950000524520874, -0.9275000095367432, 2.023400068283081, 0.032600000500679016, -0.9185000061988831, 3.136899948120117, 0.03460000082850456, 1.4242000579833984, 0.38109999895095825, -0.7623000144958496, 2.5069000720977783, 1.5382000207901, 0.2264000028371811, 3.402400016784668, -0.5094000101089478, 2.95770001411438, -0.9606000185012817, -0.5719000101089478, 3.946700096130371, 0.5044000148773193, 2.0276999473571777, 3.152100086212158, -0.9189000129699707, 3.1308000087738037, 3.1624999046325684, 1.4147000312805176, 1.5508999824523926, 2.9790000915527344, 3.402899980545044, 0.3792000114917755, 3.959199905395508, 2.511199951171875 ]
[ 1, 13, 1, 1, 2, 1, 1, 12, 1, 1, 9, 1, 2, 14, 1, 2, 3, 2, 3, 15, 1, 3, 4, 1, 4, 9, 1, 4, 16, 1, 4, 17, 1, 5, 18, 1, 5, 6, 1, 5, 19, 1, 5, 9, 1, 6, 20, 1, 6, 7, 2, 7, 21, 1, 7, 8, 1, 8, 9, 1, 8, 23, 1, 8, 22, 1, 9, 10, 1, 10, 11, 1 ]
32.2168
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-110.737928
kJ/mol
MOPAC_720/PM7_reference
FeCp(CO)2(CN) (ACODUR)
720
0
1
[O][C][Fe]1([C][O])(C#N)C2C=CC1[CH]2
3.1.0
N#C[Fe]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2
2024.03.5
C1=CC2[CH]C1[Fe]2(C#N)([C][O])[C][O]
20240905
[ "PM7" ]
FeCp(CO)2(CN) (ACODUR) H=-12.1 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 26, 6, 6, 7, 8, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 8, 6 ]
[ "Fe", "C", "C", "N", "O", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "O", "C" ]
[ 0, 0, 0, 1.9146000146865845, 0, 0, 0.14339999854564667, 0, -1.7764999866485596, 3.072200059890747, -0.029400000348687172, 0.026000000536441803, 0.22390000522136688, 0.003100000089034438, -2.9245998859405518, -1.8568999767303467, -0.17489999532699585, 1.177299976348877, -2.6314001083374023, 0.5523999929428101, 1.3515000343322754, -0.03840000182390213, -1.5781999826431274, 1.6134999990463257, 0.8026000261306763, -2.05049991607666, 2.1034998893737793, -0.6909000277519226, -0.37689998745918274, 2.03629994392395, -0.4909999966621399, 0.1657000035047531, 2.94350004196167, -0.6758000254631042, -2.032399892807007, 0.41429999470710754, -0.46369999647140503, -2.949700117111206, -0.10599999874830246, -1.8485000133514404, -1.1898000240325928, 0.18549999594688416, -2.6145999431610107, -1.3870999813079834, -0.5449000000953674, 0.2150000035762787, 2.924999952316284, -0.04390000179409981, 0.1395999938249588, 1.7768000364303589, -0.024700000882148743 ]
[ 1, 3, 1, 1, 17, 1, 1, 2, 1, 1, 12, 1, 1, 10, 1, 2, 4, 3, 3, 5, 1, 6, 14, 2, 6, 7, 1, 6, 10, 1, 8, 12, 1, 8, 10, 1, 8, 9, 1, 10, 11, 1, 12, 13, 1, 12, 14, 1, 14, 15, 1, 16, 17, 1 ]
-50.6264
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-232.601112
kJ/mol
MOPAC_721/PM7_reference
FeCp(CO)2(MECN)(+) (CPACFE)
721
1
1
C[C][N][Fe+]1([C][O])([C][O])C2C=CC1[CH]2
3.1.0
C[C-2][N-][Fe]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2
2024.03.5
C[C][N][Fe]1([C][O])([C][O])C2C=CC1[CH]2
20240905
[ "CHARGE=1", "PM7" ]
FeCp(CO)2(MECN)(+) (CPACFE) H=113.2 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]
[ 26, 7, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "N", "C", "C", "C", "C", "O", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.9177000522613525, 0, 0, 3.0776000022888184, 0, 0.06710000336170197, 4.499300003051758, 0, 0.14470000565052032, 0.08820000290870667, 1.0515999794006348, -1.4774999618530273, 0.07660000026226044, -1.4632999897003174, -1.073099970817566, 0.1347000002861023, 1.7228000164031982, -2.402899980545044, 0.11479999870061874, -2.3901000022888184, -1.742900013923645, -1.8997000455856323, -0.5099999904632568, 0.9289000034332275, -0.8003000020980835, -0.9014999866485596, 1.819599986076355, -0.13819999992847443, 0.28839999437332153, 2.2428998947143555, -0.6850000023841858, 1.395900011062622, 1.5097999572753906, -1.8401000499725342, 0.9021999835968018, 0.7599999904632568, 4.948800086975098, -0.9735999703407288, -0.16439999639987946, 4.96750020980835, 0.7752000093460083, -0.5077999830245972, 4.875500202178955, 0.1988999992609024, 1.1761000156402588, -2.6951000690460205, -1.169700026512146, 0.6061999797821045, -0.6773999929428101, -1.8873000144958496, 2.2434000968933105, 0.6482999920845032, 0.35010001063346863, 2.984800100326538, -0.45879998803138733, 2.4381000995635986, 1.676200032234192, -2.574199914932251, 1.5295000076293945, 0.2685000002384186 ]
[ 1, 5, 1, 1, 6, 1, 1, 2, 1, 1, 9, 1, 1, 12, 1, 2, 3, 1, 3, 4, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 7, 1, 6, 8, 1, 9, 17, 1, 9, 13, 1, 9, 10, 1, 10, 11, 2, 10, 18, 1, 11, 12, 1, 11, 19, 1, 12, 13, 1, 12, 20, 1, 13, 21, 1 ]
473.6288
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
337.364288
kJ/mol
MOPAC_722/PM7_reference
FeCp(CO)2(NO3) (CNOFEA)
722
0
1
[O][C][Fe](C1[CH]C=C[CH]1)(ON(=O)=O)[C][O]
3.1.0
O=[N+2](=O)O[Fe]([C-2][O-])([C-2][O-])C1[CH-]C=C[CH-]1
2024.03.5
C1=C[CH]C([CH]1)[Fe]([C][O])([C][O])ON(=O)=O
20240905
[ "PM7" ]
FeCp(CO)2(NO3) (CNOFEA) H=-89.2 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]
[ 26, 6, 8, 8, 6, 8, 7, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8 ]
[ "Fe", "C", "O", "O", "C", "O", "N", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "O" ]
[ 0, 0, 0, 1.7975000143051147, 0, 0, 2.946199893951416, 0, 0.02710000053048134, 0.1542000025510788, 0.7835000157356262, -1.7884999513626099, -2.070199966430664, 0.12150000035762787, 0.6450999975204468, 0.36880001425743103, 2.574199914932251, -0.6043999791145325, 0.3021000027656555, 2.118499994277954, -1.7452000379562378, 0.032999999821186066, -2.455399990081787, -1.627500057220459, 0.023800000548362732, -1.4876999855041504, -1.007699966430664, -1.5430999994277954, 1.4341000318527222, 0.9138000011444092, -0.41690000891685486, 1.3006999492645264, 1.764299988746643, -0.29660001397132874, -0.10620000213384628, 2.147200107574463, -1.3414000272750854, -0.8241999745368958, 1.485700011253357, -2.9763998985290527, -0.0925000011920929, 0.1088000014424324, -1.9265999794006348, 2.3617000579833984, 0.5078999996185303, 0.17440000176429749, 2.1059000492095947, 2.1675000190734863, 0.3531000018119812, -0.48080000281333923, 2.9189000129699707, -1.6256999969482422, -1.8487999439239502, 1.6581000089645386, 0.35199999809265137, 2.7083001136779785, -2.7890000343322754 ]
[ 1, 4, 1, 1, 9, 1, 1, 2, 1, 1, 13, 1, 2, 3, 1, 4, 7, 1, 5, 14, 1, 5, 10, 1, 5, 13, 1, 6, 7, 2, 7, 19, 2, 8, 9, 1, 10, 15, 1, 10, 11, 2, 11, 12, 1, 11, 16, 1, 12, 13, 1, 12, 17, 1, 13, 18, 1 ]
-373.2128
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-482.147424
kJ/mol
MOPAC_723/PM7_reference
FeCpS(CO)2 (CEYTFE)
723
0
1
[O][C][Fe](C1C=CC=C1)[C][O].CC[S]
3.1.0
CC[S-].[O-][C-2][Fe]([C-2][O-])C1C=CC=C1
2024.03.5
CC[S].C1=CC(C=C1)[Fe]([C][O])[C][O]
20240905
[ "PM7" ]
FeCpS(CO)2 (CEYTFE) H=-59.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]
[ 26, 16, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "S", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.3262999057769775, 0, 0, 0.02969999983906746, 0, -1.771299958229065, 0.01769999973475933, 0.008299999870359898, -2.9249000549316406, 2.995300054550171, -0.5796999931335449, -1.6153000593185425, 2.628999948501587, -2.0130999088287354, -1.9471999406814575, -1.79830002784729, 1.1999000310897827, 0.27480000257492065, -0.6205000281333923, 2.0490000247955322, 0.44670000672340393, 0.07810000330209732, 1.6013000011444092, 1.6110999584197998, 0.14000000059604645, -1.7759000062942505, -0.007300000172108412, -1.7562999725341797, 0.18639999628067017, 1.2788000106811523, -0.5472000241279602, 0.39969998598098755, 2.0732998847961426, 0.19509999454021454, -2.9263999462127686, -0.00419999985024333, 2.6849000453948975, 0.11420000344514847, -2.4165000915527344, 4.095600128173828, -0.4717999994754791, -1.5149999856948853, 2.8399999141693115, -2.702199935913086, -1.1157000064849854, 1.5786000490188599, -2.137500047683716, -2.2314000129699707, 3.2227001190185547, -2.3750998973846436, -2.8011999130249023, -2.6061999797821045, 1.395300030708313, -0.4092999994754791, -0.4302999973297119, 2.959199905395508, -0.0934000015258789, 0.9438999891281128, 2.077699899673462, 2.053999900817871, -2.526900053024292, -0.5296000242233276, 1.5061999559402466, -0.2906000018119812, -0.14190000295639038, 2.966599941253662 ]
[ 1, 3, 1, 1, 10, 1, 1, 7, 1, 2, 5, 1, 3, 4, 1, 5, 14, 1, 5, 6, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 6, 16, 1, 7, 19, 1, 7, 8, 1, 7, 11, 1, 8, 20, 1, 8, 9, 2, 9, 21, 1, 9, 12, 1, 10, 13, 1, 11, 22, 1, 11, 12, 2, 12, 23, 1 ]
-248.1112
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-367.141816
kJ/mol
MOPAC_724/PM7_reference
FeN3O2
724
0
1
O=C1O[Fe]23(O[C]1O)N1C=CC=CC1=Nc1n3c(N=C3N2C=CC=C3)cc1
3.1.0
O=C1O[Fe]23(O[C-]1O)N1C=CC=CC1=Nc1ccc(n12)N=C1C=CC=CN13
2024.03.5
C1=CC2=NC3=CC=C4N=C5C=CC=CN5[Fe]6(N2C=C1)(N34)O[C](C(=O)O6)O
20240905
[ "UHF", "PM7" ]
FeN3O2 H=-53.9 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 ]
[ 26, 8, 8, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "O", "O", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.065200090408325, 0, 0, -0.010999999940395355, 1.982699990272522, 0, -1.9361000061035156, -0.033399999141693115, -0.06620000302791595, -0.07660000026226044, -1.2908999919891357, 1.5109000205993652, -2.4005000591278076, -0.9452000260353088, 2.113300085067749, 0.09969999641180038, 0.5490999817848206, -1.9204000234603882, -2.221400022506714, 1.306399941444397, -2.061300039291382, 1.7479000091552734, 0.8873999714851379, 0.8773000240325928, -4.088500022888184, 0.3287999927997589, 0.7867000102996826, -2.7381999492645264, -0.27379998564720154, 1.042099952697754, -1.1718000173568726, -1.5277999639511108, 2.3171000480651855, -1.0815000534057617, -2.423099994659424, 3.4223999977111816, 0.08139999955892563, -3.1198999881744385, 3.6459999084472656, 1.1674000024795532, -2.944999933242798, 2.7665998935699463, 1.0592000484466553, -2.037600040435791, 1.7340999841690063, -4.043499946594238, 0.9584000110626221, -0.4034000039100647, -2.6596999168395996, 0.796500027179718, -0.9625999927520752, -0.9375, 1.1648999452590942, -2.5843000411987305, -0.7727000117301941, 1.666100025177002, -3.8973000049591064, 0.44369998574256897, 1.5199999809265137, -4.538099765777588, 1.4839999675750732, 0.8618999719619751, -3.8759000301361084, 1.284600019454956, 0.3986999988555908, -2.5810999870300293, 1.6854000091552734, 3.3603999614715576, 0.6083999872207642, 2.1382999420166016, 0.7634999752044678, 2.1566998958587646, 1.1698999404907227, 2.2952001094818115, 0.4869999885559082, -1.9615999460220337, -2.5341999530792236, 4.061200141906738, 2.0801000595092773, -3.520699977874756, 2.9056999683380127, 1.8924000263214111, -1.877500057220459, 1.0200999975204468, -1.6197999715805054, 2.166100025177002, -4.372200012207031, 2.447700023651123, 0.7195000052452087, -4.361299991607666, 2.0968000888824463, -0.12389999628067017, -2.0388998985290527, -4.8927001953125, 0.2240000069141388, 1.493299961090088, -4.801599979400635, 1.5089000463485718, -0.9320999979972839, 2.720900058746338, -0.024800000712275505, 2.305500030517578, 0.16940000653266907, -3.811199903488159, 4.4868998527526855, 0.5900999903678894, 1.9083000421524048, -5.5472002029418945 ]
[ 1, 7, 1, 1, 4, 1, 1, 3, 1, 1, 2, 1, 1, 5, 1, 2, 9, 1, 3, 26, 1, 4, 18, 1, 4, 11, 1, 5, 16, 1, 5, 12, 1, 6, 11, 1, 6, 12, 2, 7, 19, 1, 7, 23, 1, 8, 19, 2, 8, 18, 1, 9, 26, 1, 9, 25, 1, 10, 17, 1, 10, 11, 2, 10, 33, 1, 12, 13, 1, 13, 14, 2, 13, 27, 1, 14, 15, 1, 14, 36, 1, 15, 16, 2, 15, 28, 1, 16, 29, 1, 17, 18, 2, 17, 34, 1, 19, 20, 1, 20, 21, 2, 20, 30, 1, 21, 37, 1, 21, 22, 1, 22, 31, 1, 22, 23, 2, 23, 32, 1, 24, 26, 2, 25, 35, 1 ]
-225.5176
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-319.347984
kJ/mol
MOPAC_725/PM7_reference
FeS4C2 (CIBGAV10)
725
0
1
[O][C][Fe]12([C][O])([S]3[S]2[C](C=C3C)C)[S]2[S]1[C](C=C2C)C
3.1.0
CC1=C[C-](C)[S+]2[S+]1[Fe]21([C-2][O-])([C-2][O-])[S+]2C(C)=C[C-](C)[S+]21
2024.03.5
CC1=C[C](C)[S]2[S]1[Fe]23([C][O])([C][O])[S]4C(=C[C](C)[S]43)C
20240905
[ "UHF", "XYZ", "PULAY", "PM7" ]
FeS4C2 (CIBGAV10) H=-73.1 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 ]
[ 26, 16, 16, 16, 16, 6, 6, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Fe", "S", "S", "S", "S", "C", "C", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0.25859999656677246, -0.5372999906539917, 0.2021999955177307, 2.2177999019622803, 0.13570000231266022, -0.9057000279426575, 0.9896000027656555, 1.6812000274658203, -0.2630000114440918, -1.5124000310897827, -0.42260000109672546, -1.3767000436782837, -2.0529000759124756, -0.47110000252723694, 0.6312000155448914, 1.1306999921798706, -0.5462999939918518, 1.742900013923645, 0.20000000298023224, -2.3048999309539795, 0.2223999947309494, 1.6974999904632568, -0.5774000287055969, 2.7502999305725098, 0.17589999735355377, -3.460900068283081, 0.2554999887943268, 1.90910005569458, 4.246399879455566, 0.14800000190734863, 2.191499948501587, 2.8447000980377197, -0.22169999778270721, 3.460400104522705, 2.3975000381469727, -0.6129999756813049, 3.631999969482422, 1.0535999536514282, -0.9347000122070312, 4.918799877166748, 0.46799999475479126, -1.3601000308990479, -4.43720006942749, -1.565999984741211, 1.496999979019165, -3.539299964904785, -1.2351000308990479, 0.37290000915527344, -3.854099988937378, -1.468000054359436, -0.9628000259399414, -2.9117000102996826, -1.1442999839782715, -1.947700023651123, -3.141200065612793, -1.3565000295639038, -3.3903000354766846, -4.362400054931641, -0.8557999730110168, 2.3385000228881836, -5.496600151062012, -1.5844000577926636, 1.1944999694824219, -4.205900192260742, -2.5638999938964844, 1.9114999771118164, -4.806099891662598, -1.9084999561309814, -1.23989999294281, -3.891200065612793, -0.6449000239372253, -3.7815001010894775, -2.2362000942230225, -1.2232999801635742, -4.008399963378906, -3.5236001014709473, -2.3694000244140625, -3.5996999740600586, 0.9165999889373779, 4.3942999839782715, 0.6074000000953674, 2.6528000831604004, 4.638599872589111, 0.8618000149726868, 1.940999984741211, 4.90369987487793, -0.739799976348877, 4.296199798583984, 3.0876998901367188, -0.6510999798774719, 5.774099826812744, 0.9261999726295471, -0.8374999761581421, 5.086400032043457, 0.6229000091552734, -2.4419000148773193, 4.986800193786621, -0.6194000244140625, -1.1899000406265259 ]
[ 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 7, 1, 1, 5, 1, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 11, 1, 4, 18, 1, 4, 5, 1, 5, 16, 1, 6, 8, 1, 7, 9, 1, 10, 29, 1, 10, 11, 1, 10, 27, 1, 10, 28, 1, 11, 12, 2, 12, 13, 1, 12, 30, 1, 13, 14, 1, 14, 32, 1, 14, 33, 1, 14, 31, 1, 15, 16, 1, 15, 21, 1, 15, 22, 1, 15, 20, 1, 16, 17, 2, 17, 18, 1, 17, 23, 1, 18, 19, 1, 19, 25, 1, 19, 24, 1, 19, 26, 1 ]
-305.8504
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-356.74876
kJ/mol
MOPAC_726/PM7_reference
Ge2Br6C (COJLOC)
726
0
1
OC(=O)CC([Ge](Br)(Br)Br)[Ge](Br)(Br)Br
3.1.0
O=C(O)CC([Ge](Br)(Br)Br)[Ge](Br)(Br)Br
2024.03.5
C(C([Ge](Br)(Br)Br)[Ge](Br)(Br)Br)C(=O)O
20240905
[ "PM7" ]
Ge2Br6C (COJLOC) H=-173.2 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 32, 35, 35, 6, 35, 35, 35, 8, 8, 6, 6, 1, 1, 1, 1, 32, 35 ]
[ "Ge", "Br", "Br", "C", "Br", "Br", "Br", "O", "O", "C", "C", "H", "H", "H", "H", "Ge", "Br" ]
[ 0, 0, 0, 2.3071999549865723, 0, 0, -0.7081999778747559, 2.20169997215271, 0, -0.6601999998092651, -0.8633999824523926, -1.5765000581741333, 1.2929999828338623, 1.6380000114440918, -3.0483999252319336, -2.4414000511169434, 1.7473000288009644, -3.1433000564575195, -0.6215000152587891, -0.8830999732017517, -5.013400077819824, -1.4470000267028809, -3.724299907684326, -1.3906999826431274, -2.553499937057495, -2.9863998889923096, 0.3537999987602234, -2.065200090408325, -1.3690999746322632, -1.3831000328063965, -2.063999891281128, -2.7227001190185547, -0.7045999765396118, -1.1550999879837036, -3.501499891281128, -2.2999000549316406, 0.06360000371932983, -1.6792999505996704, -1.812999963760376, -2.6963999271392822, -0.6658999919891357, -0.7824000120162964, -2.6296000480651855, -1.4628000259399414, -2.3422000408172607, -0.6134999990463257, 0.3546999990940094, -3.051500082015991, -0.6736999750137329, -0.9394000172615051, 1.981600046157837 ]
[ 1, 4, 1, 1, 3, 1, 1, 2, 1, 1, 17, 1, 4, 16, 1, 4, 13, 1, 4, 10, 1, 5, 16, 1, 6, 16, 1, 7, 16, 1, 8, 12, 1, 8, 11, 1, 9, 11, 2, 10, 15, 1, 10, 14, 1, 10, 11, 1 ]
-724.6688
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-773.9354
kJ/mol
MOPAC_727/PM7_reference
Gold(I) dibromide, anion
727
-1
1
Br[Au-]Br
3.1.0
Br[Au]Br
2024.03.5
Br[Au]Br
20240905
[ "CHARGE=-1", "PM7" ]
Gold(I) dibromide, anion H=-56.3 HR=PW91D
[ 1, 2, 3 ]
[ 79, 35, 35 ]
[ "Au", "Br", "Br" ]
[ 0, 0, 0, 2.4131999015808105, 0, 0, -2.4131999015808105, 0, 0 ]
[ 1, 3, 1, 1, 2, 1 ]
-235.5592
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-239.49216
kJ/mol
MOPAC_728/PM7_reference
Gold(I) dichloride, anion
728
-1
1
Cl[Au-]Cl
3.1.0
Cl[Au]Cl
2024.03.5
Cl[Au]Cl
20240905
[ "CHARGE=-1", "PM7" ]
Gold(I) dichloride, anion H=-67.1 HR=PW91D
[ 1, 2, 3 ]
[ 79, 17, 17 ]
[ "Au", "Cl", "Cl" ]
[ 0, 0, 0, 2.4526000022888184, 0, 0, -2.4526000022888184, 0, -0.0034000000450760126 ]
[ 1, 3, 1, 1, 2, 1 ]
-280.7464
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-241.805912
kJ/mol
MOPAC_729/PM7_reference
Gold(I) diiodide, anion
729
-1
1
I[Au-]I
3.1.0
I[Au]I
2024.03.5
I[Au]I
20240905
[ "CHARGE=-1", "PM7" ]
Gold(I) diiodide, anion H=-38.1 HR=PW91D
[ 1, 2, 3 ]
[ 79, 53, 53 ]
[ "Au", "I", "I" ]
[ 0, 0, 0, 2.82450008392334, 0, 0, -2.82450008392334, 0, -0.00139999995008111 ]
[ 1, 3, 1, 1, 2, 1 ]
-159.4104
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-211.095352
kJ/mol
MOPAC_730/PM7_reference
Gold(III) trifluoride
730
0
1
F[Au](F)F
3.1.0
F[Au](F)F
2024.03.5
F[Au](F)F
20240905
[ "PM7" ]
Gold(III) trifluoride H=3.3 HR=PW91D
[ 1, 2, 3, 4 ]
[ 79, 9, 9, 9 ]
[ "Au", "F", "F", "F" ]
[ 0, 0, 0, 1.5937000513076782, 0, 0, -1.5850000381469727, 0, -0.06960000097751617, -0.06270000338554382, 0.0044999998062849045, 2.00570011138916 ]
[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]
13.8072
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
66.27456
kJ/mol
MOPAC_731/PM7_reference
Gold(iii) tetrabromide, anion
731
-1
1
Br[Au-](Br)(Br)Br
3.1.0
Br[Au](Br)(Br)Br
2024.03.5
Br[Au](Br)(Br)Br
20240905
[ "UHF", "CHARGE=-1", "PM7" ]
Gold(iii) tetrabromide, anion H=-66.4 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 79, 35, 35, 35, 35 ]
[ "Au", "Br", "Br", "Br", "Br" ]
[ 0, 0, 0, 2.262200117111206, 0, 0, -2.262200117111206, 0, -0.0003000000142492354, -0.00019999999494757503, -0.4284999966621399, 2.2211999893188477, 0.00019999999494757503, 0.42879998683929443, -2.2211999893188477 ]
[ 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1 ]
-277.8176
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-406.320792
kJ/mol
MOPAC_732/PM7_reference
Gold(iii) tetrachloride, anion
732
-1
1
Cl[Au-](Cl)(Cl)Cl
3.1.0
Cl[Au](Cl)(Cl)Cl
2024.03.5
Cl[Au](Cl)(Cl)Cl
20240905
[ "UHF", "CHARGE=-1", "PM7" ]
Gold(iii) tetrachloride, anion H=-89.7 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 79, 17, 17, 17, 17 ]
[ "Au", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 2.3032000064849854, 0, 0, -0.00009999999747378752, 0, -2.302999973297119, -2.302999973297119, 0, -0.0010000000474974513, -0.0010000000474974513, 0, 2.3032000064849854 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1 ]
-375.3048
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-272.052048
kJ/mol
MOPAC_733/PM7_reference
Gold(iii) tetraiodide, anion
733
-1
1
I[Au-](I)(I)I
3.1.0
I[Au](I)(I)I
2024.03.5
I[Au](I)(I)I
20240905
[ "UHF", "CHARGE=-1", "PM7" ]
Gold(iii) tetraiodide, anion H=-26.8 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 79, 53, 53, 53, 53 ]
[ "Au", "I", "I", "I", "I" ]
[ 0, 0, 0, 2.7957000732421875, 0, 0, -0.0005000000237487257, 0, -2.7957000732421875, -2.7957000732421875, 0, 0.000699999975040555, -0.00019999999494757503, -0.00019999999494757503, 2.7957000732421875 ]
[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1 ]
-112.1312
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-97.750792
kJ/mol
MOPAC_734/PM7_reference
H3Fe(III)(Ox)3
734
0
2
O=C1O[Fe]23(O[C]1O)(OC(=O)[C](O3)O)OC(=O)[C](O2)O
3.1.0
O=C1O[Fe]23(OC(=O)[C-](O)O2)(OC(=O)[C-](O)O3)O[C-]1O
2024.03.5
[C]1(C(=O)O[Fe]23(O1)(O[C](C(=O)O2)O)O[C](C(=O)O3)O)O
20240905
[ "UHF", "PULAY", "PM7" ]
H3Fe(III)(Ox)3 H=-516.8 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]
[ 26, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 1, 1, 1 ]
[ "Fe", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "H", "H", "H" ]
[ 0, 0, 0, 1.9620000123977661, 0, 0, 0.22100000083446503, 0, -2.016400098800659, -0.29679998755455017, 1.8804999589920044, -0.4429999887943268, -2.027400016784668, -0.07509999722242355, 0.1005999967455864, -0.3172000050544739, 0.10379999876022339, 1.9198999404907227, 0.41440001130104065, -1.9294999837875366, 0.41990000009536743, 2.4967000484466553, 0.2939999997615814, -1.1330000162124634, 1.4092999696731567, 0.27309998869895935, -2.276900053024292, -1.490399956703186, 2.3052000999450684, -0.20640000700950623, -2.4558000564575195, 1.0950000286102295, 0.09839999675750732, 0.12479999661445618, -0.875, 2.641400098800659, 0.5195000171661377, -2.0629000663757324, 1.6606999635696411, 0.21469999849796295, -0.9769999980926514, 3.822000026702881, 0.8974000215530396, -3.197499990463257, 2.183799982070923, -1.9444999694824219, 3.4123001098632812, -0.23100000619888306, -3.7462000846862793, 1.2948999404907227, 0.2892000079154968, 3.6356000900268555, 0.5145999789237976, -1.4291000366210938, 1.749400019645691, 0.47369998693466187, -3.5357000827789307, 1.1110999584197998, -3.9184000492095947, 1.5088000297546387, -3.980799913406372, 2.282399892807007, 0.2687000036239624, 2.737600088119507, 0.6888999938964844, -3.627700090408325 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 3, 9, 1, 4, 10, 1, 5, 11, 1, 6, 12, 1, 7, 13, 1, 8, 9, 1, 8, 18, 2, 9, 19, 1, 10, 16, 2, 10, 11, 1, 11, 17, 1, 12, 13, 1, 12, 14, 2, 13, 15, 1, 15, 20, 1, 17, 21, 1, 19, 22, 1 ]
-2,162.2912
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,123.333976
kJ/mol
MOPAC_735/PM7_reference
Hexacyclopropylethane
735
0
1
C1CC1C(C(C1CC1)(C1CC1)C1CC1)(C1CC1)C1CC1
3.1.0
C1CC1C(C1CC1)(C1CC1)C(C1CC1)(C1CC1)C1CC1
2024.03.5
C1CC1C(C2CC2)(C3CC3)C(C4CC4)(C5CC5)C6CC6
20240905
[ "PM7" ]
Hexacyclopropylethane H=111.5 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.6079000234603882, 0, 0, -0.4650000035762787, 0, -1.4564000368118286, -0.4514999985694885, -1.3220000267028809, 0.6477000117301941, -0.5422000288963318, 1.0952999591827393, 0.9068999886512756, 2.0462000370025635, -1.353600025177002, -0.6001999974250793, 2.3257999420166016, 0.15970000624656677, 1.3387000560760498, 2.116499900817871, 1.0612000226974487, -0.9781000018119812, -1.8997000455856323, 0.1324000060558319, -1.930400013923645, -0.8919000029563904, 1.1959999799728394, -2.2825000286102295, -1.2148000001907349, -2.413599967956543, -0.07519999891519547, -1.9055999517440796, -1.5861999988555908, 0.9789999723434448, -1.8210999965667725, 1.8916000127792358, 0.7224000096321106, -0.4867999851703644, 2.583699941635132, 0.6330999732017517, 3.4974000453948975, -1.7760000228881836, -0.7145000100135803, 2.5752999782562256, -2.5058000087738037, 0.2296999990940094, 2.134700059890747, 1.2346999645233154, 2.389400005340576, 1.8095999956130981, -0.1996999979019165, 2.717400074005127, 2.4110000133514404, 2.496999979019165, -0.5986999869346619, 3.545799970626831, 1.5738999843597412, -0.9606999754905701, 0.11420000344514847, -0.757099986076355, -2.0239999294281006, 0.28940001130104065, -1.676800012588501, 1.3791999816894531, -0.3709000051021576, 0.8041999936103821, 1.9611999988555908, 1.4081000089645386, -1.6384999752044678, -1.451300024986267, 3.3949999809265137, -0.0966000035405159, 1.1830999851226807, 1.6897000074386597, 0.9106000065803528, -1.9812999963760376, -2.696700096130371, 0.3386000096797943, -1.2231999635696411, -2.264400005340576, -0.5382999777793884, -2.703399896621704, -0.5376999974250793, 1.2817000150680542, -3.30649995803833, -0.9646999835968018, 2.184000015258789, -1.8407000303268433, -0.9638000130653381, -3.450000047683716, 0.13109999895095825, -1.496500015258789, -2.302299976348877, -1.1167000532150269, -2.6593000888824463, -0.8614000082015991, 0.6851000189781189, -2.16510009765625, -2.031599998474121, 1.93340003490448, -2.455199956893921, 2.055999994277954, 1.589900016784668, -2.4393999576568604, 1.7893999814987183, -0.16099999845027924, -0.1817999929189682, 3.266200065612793, 1.4208999872207642, -0.12399999797344208, 2.942699909210205, -0.3264000117778778, 4.285699844360352, -1.1401000022888184, -0.3253999948501587, 3.835099935531616, -2.2627999782562256, -1.624400019645691, 2.253000020980835, -3.5160999298095703, -0.004600000102072954, 2.7004001140594482, -2.3977999687194824, 1.3028000593185425, 1.3438999652862549, 1.97160005569458, 2.3069000244140625, 3.0160999298095703, 1.6985000371932983, 2.8254001140594482, 0.7768999934196472, -0.4977000057697296, 2.87280011177063, 2.453900098800659, -0.7567999958992004, 3.392199993133545, 2.1257998943328857, 3.294100046157837, -1.2782000303268433, 2.2957000732421875, 2.822000026702881, 0.4309999942779541, 4.068600177764893, 1.7041000127792358, -1.9032000303268433, 4.239799976348877, 1.2527999877929688, -0.19220000505447388 ]
[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 8, 1, 2, 6, 1, 2, 7, 1, 3, 10, 1, 3, 21, 1, 3, 9, 1, 4, 11, 1, 4, 12, 1, 4, 22, 1, 5, 14, 1, 5, 13, 1, 5, 23, 1, 6, 24, 1, 6, 15, 1, 6, 16, 1, 7, 25, 1, 7, 17, 1, 7, 18, 1, 8, 26, 1, 8, 20, 1, 8, 19, 1, 9, 28, 1, 9, 10, 1, 9, 27, 1, 10, 29, 1, 10, 30, 1, 11, 32, 1, 11, 31, 1, 11, 12, 1, 12, 33, 1, 12, 34, 1, 13, 36, 1, 13, 14, 1, 13, 35, 1, 14, 38, 1, 14, 37, 1, 15, 40, 1, 15, 39, 1, 15, 16, 1, 16, 41, 1, 16, 42, 1, 17, 43, 1, 17, 18, 1, 17, 44, 1, 18, 45, 1, 18, 46, 1, 19, 47, 1, 19, 20, 1, 19, 48, 1, 20, 49, 1, 20, 50, 1 ]
466.516
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
480.653736
kJ/mol
MOPAC_736/PM7_reference
Hexanitroethane
736
0
1
O=N(=O)C(C(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O
3.1.0
O=[N+2](=O)C([N+2](=O)=O)([N+2](=O)=O)C([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O
2024.03.5
C(C(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O
20240905
[ "PM7" ]
Hexanitroethane H=42.8 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]
[ 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "C", "C", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
[ 0, 0, 0, 1.5356999635696411, 0, 0, -0.5794000029563904, 0, -1.442199945449829, -0.579200029373169, 1.2490999698638916, 0.7222999930381775, -0.5781999826431274, -1.2493000030517578, 0.7221999764442444, 2.114799976348877, -0.004100000020116568, 1.4421000480651855, 2.1147000789642334, -1.2475999593734741, -0.7250000238418579, 2.1145999431610107, 1.2511999607086182, -0.7190999984741211, 0.0754999965429306, 1.6446000337600708, 1.6531000137329102, -1.6157000064849854, 1.6683000326156616, 0.28600001335144043, 0.07159999758005142, 0.6141999959945679, -2.2488999366760254, -1.6123000383377075, -0.593500018119812, -1.5886000394821167, -1.6044000387191772, -1.0769000053405762, 1.3202999830245972, 0.0681999996304512, -2.256999969482422, 0.5860000252723694, 1.458299994468689, -0.6118000149726868, 2.249300003051758, 3.152100086212158, 0.5813999772071838, 1.5887999534606934, 1.458799958229065, -1.642199993133545, -1.6553000211715698, 3.151099920272827, -1.6682000160217285, -0.2897000014781952, 1.460800051689148, 2.255199909210205, -0.5925999879837036, 3.149199962615967, 1.0831999778747559, -1.3039000034332275 ]
[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 7, 1, 2, 8, 1, 2, 6, 1, 3, 11, 2, 3, 12, 2, 4, 10, 2, 4, 9, 2, 5, 14, 2, 5, 13, 2, 6, 16, 2, 6, 15, 2, 7, 17, 2, 7, 18, 2, 8, 20, 2, 8, 19, 2 ]
179.0752
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
197.698184
kJ/mol
MOPAC_737/PM7_reference
Hf(IV)(Cp)2(Me)2 (DMCPHF)
737
0
1
C[Hf](C1C=CC=C1)(C1[CH]C=C[CH]1)C
3.1.0
C[Hf](C)(C1C=CC=C1)C1[CH-]C=C[CH-]1
2024.03.5
C[Hf](C)(C1C=CC=C1)C2[CH]C=C[CH]2
20240905
[ "XYZ", "PULAY", "PM7" ]
Hf(IV)(Cp)2(Me)2 (DMCPHF) H=-13.1 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 ]
[ 72, 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, 6, 6 ]
[ "Hf", "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", "C", "C" ]
[ 0.017500000074505806, 0.023399999365210533, 0.0005000000237487257, 2.201900005340576, -0.12479999661445618, -0.0013000000035390258, -0.27630001306533813, 2.1928000450134277, -0.0010999999940395355, -0.6541000008583069, -1.7585999965667725, 1.5592999458312988, 0.48489999771118164, -1.1770000457763672, -2.16129994392395, -0.6722000241279602, -1.76010000705719, -1.549299955368042, -1.7177000045776367, -0.7700999975204468, -1.5536999702453613, -1.1957999467849731, 0.41449999809265137, -2.168800115585327, 0.16359999775886536, 0.16519999504089355, -2.532399892807007, -1.7134000062942505, -0.7835999727249146, 1.5541000366210938, -1.2106000185012817, 0.412200003862381, 2.162899971008301, 1.4027999639511108, -1.6907000541687012, -2.3875999450683594, -0.7524999976158142, -2.7952001094818115, 1.2919000387191772, -0.786300003528595, -2.7934999465942383, -1.2750999927520752, -2.7446999549865723, -0.9391000270843506, -1.2839000225067139, -1.757599949836731, 1.3016999959945679, -2.401900053024292, 0.8033000230789185, 0.838100016117096, -3.07450008392334, -2.7367000579833984, -0.9686999917030334, 1.2812999486923218, -1.7855000495910645, 1.2933000326156616, 2.3877999782562256, 0.7792999744415283, 0.8704000115394592, 3.072499990463257, 1.4169000387191772, -1.6542999744415283, 2.4049999713897705, 2.4848999977111816, -1.1818000078201294, 0.0026000000070780516, 2.603600025177002, 0.366100013256073, -0.892799973487854, 2.605299949645996, 0.3736000061035156, 0.8852999806404114, -1.350000023841858, 2.4049999713897705, 0.0005000000237487257, 0.18889999389648438, 2.6268999576568604, -0.8914999961853027, 0.19189999997615814, 2.6285998821258545, 0.886900007724762, 0.1509999930858612, 0.18479999899864197, 2.532599925994873, 0.4925999939441681, -1.1553000211715698, 2.1719000339508057 ]
[ 1, 7, 1, 1, 2, 1, 1, 3, 1, 1, 4, 1, 2, 23, 1, 2, 22, 1, 2, 24, 1, 3, 26, 1, 3, 25, 1, 3, 27, 1, 4, 13, 1, 4, 10, 1, 4, 29, 1, 5, 9, 2, 5, 12, 1, 5, 6, 1, 6, 7, 1, 6, 14, 1, 7, 8, 1, 7, 15, 1, 8, 9, 1, 8, 16, 1, 9, 17, 1, 10, 18, 1, 10, 11, 2, 11, 19, 1, 11, 28, 1, 20, 28, 1, 21, 29, 1, 28, 29, 2 ]
-54.8104
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-59.43372
kJ/mol
MOPAC_738/PM7_reference
Hf(IV)(Cp)2Br2 (VIVMUI)
738
0
1
CC1=C(C)[C](C([C]1C)(C)[Hf]C1(C)C(=C(C(=C1C)C)C)C)C.[Br].[Br]
3.1.0
Br.Br.CC1=C(C)C(C)([Hf]C2(C)[C-](C)C(C)=C(C)[C-]2C)C(C)=C1C
2024.03.5
CC1=C(C)[C](C)C(C)([C]1C)[Hf]C2(C)C(=C(C)C(=C2C)C)C.[Br].[Br]
20240905
[ "PULAY", "PM7" ]
Hf(IV)(Cp)2Br2 (VIVMUI) H=-147.0 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 ]
[ 72, 35, 35, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Hf", "Br", "Br", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.511699914932251, 0, 0, -0.1251000016927719, 0, -2.5085999965667725, 0.44369998574256897, 2.066200017929077, 1.3336999416351318, -0.8792999982833862, 1.5987999439239502, 1.6569000482559204, 1.5408999919891357, 3.174499988555908, -0.7576000094413757, 1.5326000452041626, 2.2527999877929688, 2.316499948501587, -1.3722000122070312, 1.3894000053405762, 3.03410005569458, 0.0007999999797903001, -2.4886999130249023, -0.4560000002384186, -0.8776999711990356, 2.3046000003814697, -0.5611000061035156, 0.6018000245094299, -2.3096001148223877, 0.8314999938011169, -1.36899995803833, -2.0564000606536865, -0.37130001187324524, -1.6957000494003296, 1.7200000286102295, 0.46959999203681946, -0.3756999969482422, -1.7247999906539917, 1.7132999897003174, -1.6100000143051147, -1.597100019454956, 0.9717000126838684, 0.6442000269889832, -3.174299955368042, -1.5963000059127808, -1.3944000005722046, 2.856100082397461, -1.8319000005722046, 1.8983999490737915, -2.8708999156951904, 1.266800045967102, -2.4166998863220215, -2.2304000854492188, -1.4003000259399414, -3.164799928665161, 1.5815000534057617, 0.3727000057697296, -0.18889999389648438, -1.592900037765503, 3.1742000579833984, -2.9521000385284424, -1.3867000341415405, 1.5533000230789185, 2.4976999759674072, 3.1243999004364014, -0.21770000457763672, 1.7151999473571777, 2.7576000690460205, -1.7618999481201172, 1.3036999702453613, 4.243100166320801, -0.8895999789237976, 1.7010999917984009, 1.3661999702453613, 2.944200038909912, 2.4934000968933105, 2.5016000270843506, 1.8402999639511108, 1.291200041770935, 3.0880000591278076, 2.995800018310547, -1.7705999612808228, 2.3410000801086426, 3.4298999309539795, -0.5774999856948853, 1.0700000524520874, 3.723299980163574, -2.1881000995635986, 0.6545000076293945, 3.096400022506714, 1.6414999961853027, -2.766400098800659, -1.8260999917984009, 0.7792999744415283, -4.245100021362305, -1.3725999593734741, 0.050999999046325684, -3.1135001182556152, -2.52020001411438, -0.6116999983787537, 2.9711999893188477, -2.5968000888824463, -2.1991000175476074, 2.247499942779541, -2.2685000896453857, -1.8142999410629272, 3.8615000247955322, -1.655900001525879, 2.3896000385284424, -2.2676000595092773, 2.0434999465942383, 1.7418999671936035, -3.8761000633239746, 1.6949000358581543, 2.6113998889923096, -2.989500045776367, 0.4368000030517578, -3.086699962615967, -3.061500072479248, -1.121899962425232, -3.046099901199341, -1.3381999731063843, -1.527500033378601, -2.000499963760376, -2.478100061416626, -2.3889000415802, -3.6214001178741455, 1.2922999858856201, 1.3287999629974365, -3.475399971008301, 0.8511999845504761, -0.388700008392334, -3.6187000274658203, 2.546799898147583, 0.08730000257492065, 0.6121000051498413, -0.8877000212669373, 3.440200090408325, 0.09239999949932098, -2.5683999061584473, 3.608599901199341, -1.1065000295639038, -1.2755000591278076, 3.6874001026153564, -2.9665000438690186, -0.6283000111579895, 2.3498001098632812, -3.307300090789795, -2.3301000595092773, 2.00570011138916, -3.697999954223633, -1.098099946975708, 0.7993000149726868, 0.4440999925136566, 2.4902000427246094, -0.04129999876022339 ]
[ 4, 53, 2, 4, 5, 1, 4, 7, 1, 5, 13, 1, 5, 8, 1, 6, 24, 1, 6, 25, 1, 6, 23, 1, 6, 53, 1, 7, 27, 1, 7, 26, 1, 7, 28, 1, 8, 31, 1, 8, 29, 1, 8, 30, 1, 9, 16, 1, 9, 12, 1, 9, 11, 2, 10, 17, 1, 10, 53, 1, 10, 13, 1, 11, 18, 1, 11, 14, 1, 12, 19, 1, 12, 15, 2, 13, 1, 1, 13, 20, 1, 14, 1, 1, 14, 15, 1, 14, 21, 1, 15, 22, 1, 16, 34, 1, 16, 32, 1, 16, 33, 1, 17, 35, 1, 17, 36, 1, 17, 37, 1, 18, 40, 1, 18, 39, 1, 18, 38, 1, 19, 43, 1, 19, 42, 1, 19, 41, 1, 20, 45, 1, 20, 46, 1, 20, 44, 1, 21, 47, 1, 21, 48, 1, 21, 49, 1, 22, 52, 1, 22, 51, 1, 22, 50, 1 ]
-615.048
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-635.57052
kJ/mol
MOPAC_739/PM7_reference
Hf(IV)(Cp)2Cl2 (KOKPEF)
739
0
1
[CH]1C=CC=C1.Cl[Hf](C1C=CC=C1)Cl
3.1.0
Cl[Hf](Cl)C1C=CC=C1.c1cc[cH-]c1
2024.03.5
C1=C[CH]C=C1.C1=CC(C=C1)[Hf](Cl)Cl
20240905
[ "PM7" ]
Hf(IV)(Cp)2Cl2 (KOKPEF) H=-110.5 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 ]
[ 72, 17, 17, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Hf", "Cl", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.1851999759674072, 0, 0, -0.3160000145435333, 0, -2.1633999347686768, -1.7285000085830688, 1.538599967956543, 0.8529000282287598, -1.2257000207901, 2.1607000827789307, -0.3328999876976013, 0.1500999927520752, 2.496500015258789, -0.11389999836683273, 0.4860999882221222, 2.125999927520752, 1.2297999858856201, -0.6626999974250793, 1.5176000595092773, 1.826200008392334, -1.261199951171875, -2.1440000534057617, -0.3368000090122223, 0.1168999969959259, -2.5009000301361084, -0.17270000278949738, 0.504800021648407, -2.160599946975708, 1.163599967956543, -0.6140000224113464, -1.5480999946594238, 1.811900019645691, -1.714400053024292, -1.539199948310852, 0.876800000667572, -2.754499912261963, 1.2745000123977661, 1.0426000356674194, -1.8050999641418457, 2.419300079345703, -1.2058000564575195, 0.7818999886512756, 3.0441999435424805, -0.7936999797821045, 1.4133000373840332, 2.35479998588562, 1.732100009918213, -0.7652999758720398, 1.2384999990463257, 2.8606998920440674, -1.8734999895095825, -2.376499891281128, -1.1943999528884888, 0.7171000242233276, -3.0413999557495117, -0.8859000205993652, 1.4458999633789062, -2.410599946975708, 1.6288000345230103, -0.6772000193595886, -1.2905000448226929, 2.8550000190734863, -2.730299949645996, -1.2700999975204468, 1.1093000173568726 ]
[ 1, 3, 1, 1, 2, 1, 1, 12, 1, 4, 5, 2, 4, 14, 1, 4, 8, 1, 5, 15, 1, 5, 6, 1, 6, 16, 1, 6, 7, 2, 7, 17, 1, 7, 8, 1, 8, 18, 1, 9, 19, 1, 9, 10, 1, 9, 13, 2, 10, 20, 1, 10, 11, 2, 11, 21, 1, 11, 12, 1, 12, 13, 1, 12, 22, 1, 13, 23, 1 ]
-462.332
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-398.182912
kJ/mol
MOPAC_740/PM7_reference
Hf(IV)Cl6(2-) (BARWIB)
740
-2
1
Cl[Hf-2](Cl)(Cl)(Cl)(Cl)Cl
3.1.0
Cl[Hf](Cl)(Cl)(Cl)(Cl)Cl
2024.03.5
Cl[Hf](Cl)(Cl)(Cl)(Cl)Cl
20240905
[ "CHARGE=-2", "PULAY", "PM7" ]
Hf(IV)Cl6(2-) (BARWIB) H=-353.9 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7 ]
[ 72, 17, 17, 17, 17, 17, 17 ]
[ "Hf", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 2.257999897003174, 0, 0, -0.0032999999821186066, 0, -2.257999897003174, -0.0007999999797903001, -2.2578999996185303, -0.0005000000237487257, -2.2581000328063965, -0.00009999999747378752, 0.006599999964237213, 0.00419999985024333, 0.0013000000035390258, 2.25819993019104, 0.0003000000142492354, 2.2583000659942627, -0.0017000000225380063 ]
[ 1, 3, 1, 1, 7, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 1, 6, 1 ]
-1,480.7176
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,476.290928
kJ/mol
MOPAC_741/PM7_reference
Hf(IV)F6(2-) (RENPAB01)
741
-2
1
F[Hf-2](F)(F)(F)(F)F
3.1.0
F[Hf](F)(F)(F)(F)F
2024.03.5
F[Hf](F)(F)(F)(F)F
20240905
[ "CHARGE=-2", "PM7" ]
Hf(IV)F6(2-) (RENPAB01) H=-598.5 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7 ]
[ 72, 9, 9, 9, 9, 9, 9 ]
[ "Hf", "F", "F", "F", "F", "F", "F" ]
[ 0, 0, 0, 1.8961000442504883, 0, 0, -0.025599999353289604, 0, -1.895799994468689, -0.023000000044703484, -1.8956999778747559, -0.024800000712275505, -1.8948999643325806, 0.018400000408291817, 0.06700000166893005, -0.0015999999595806003, 1.8961000442504883, -0.023600000888109207, 0.044199999421834946, -0.003599999938160181, 1.895799994468689 ]
[ 1, 3, 1, 1, 4, 1, 1, 6, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1 ]
-2,504.124
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,556.545336
kJ/mol
MOPAC_742/PM7_reference
Hf(IV)O2Cl4 (VEHZAJ)
742
0
1
C1CCCO1.C1CCCO1.Cl[Hf](Cl)(Cl)Cl
3.1.0
C1CCOC1.C1CCOC1.Cl[Hf](Cl)(Cl)Cl
2024.03.5
C1CCOC1.C1CCOC1.Cl[Hf](Cl)(Cl)Cl
20240905
[ "PULAY", "PM7" ]
Hf(IV)O2Cl4 (VEHZAJ) H=-342.1 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 ]
[ 72, 17, 17, 17, 17, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Hf", "Cl", "Cl", "Cl", "Cl", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.143399953842163, 0, 0, -0.7717999815940857, 2.0078001022338867, 0, -0.7867000102996826, -1.4966000318527222, -1.3414000272750854, -0.5799000263214111, -0.7179999947547913, 1.930899977684021, -3.16510009765625, 0.14910000562667847, -0.20309999585151672, 0.295199990272522, 1.0426000356674194, -2.3017001152038574, -3.809999942779541, 0.9876999855041504, 0.7504000067710876, -5.274600028991699, 0.5357000231742859, 0.8600000143051147, -5.335299968719482, -0.7929999828338623, 0.08429999649524689, -3.877000093460083, -1.0789999961853027, -0.30239999294281006, -0.8830999732017517, 1.3848999738693237, -3.0546998977661133, -0.6556000113487244, 0.9563999772071838, -4.504899978637695, 0.8668000102043152, 0.7849000096321106, -4.611700057983398, 1.3095999956130981, 0.5212000012397766, -3.1698999404907227, -3.692699909210205, 2.0048000812530518, 0.3441999852657318, -5.95989990234375, 1.2812000513076782, 0.4268999993801117, -5.764500141143799, -1.603700041770935, 0.6919000148773193, -3.3954999446868896, -1.8056000471115112, 0.3727000057697296, -0.9689000248908997, 2.48009991645813, -2.9351000785827637, -1.0389000177383423, 1.700600028038025, -5.220699787139893, 1.3401999473571777, 1.6948000192642212, -5.018599987030029, 1.4256000518798828, -0.5550000071525574, -2.9618000984191895, -3.265000104904175, 0.8913000226020813, 1.7035000324249268, -5.5808000564575195, 0.4059999883174896, 1.9097000360488892, -5.974999904632568, -0.6995000243186951, -0.8082000017166138, -3.746999979019165, -1.3871999979019165, -1.351199984550476, -1.7482999563217163, 0.885699987411499, -2.587399959564209, -1.1779999732971191, 0.009600000455975533, -4.728400230407715, 1.1418999433517456, -0.03999999910593033, -5.287300109863281, 2.2193000316619873, 1.073199987411499, -2.876800060272217 ]
[ 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 5, 1, 6, 11, 1, 6, 8, 1, 7, 15, 1, 7, 12, 1, 8, 16, 1, 8, 9, 1, 8, 24, 1, 9, 10, 1, 9, 17, 1, 9, 25, 1, 10, 26, 1, 10, 11, 1, 10, 18, 1, 11, 27, 1, 11, 19, 1, 12, 13, 1, 12, 20, 1, 12, 28, 1, 13, 21, 1, 13, 29, 1, 13, 14, 1, 14, 30, 1, 14, 22, 1, 14, 15, 1, 15, 23, 1, 15, 31, 1 ]
-1,431.3464
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,379.134264
kJ/mol
MOPAC_743/PM7_reference
Iron, 3F(g) 3d(7)4s(1)
743
0
3
[Fe]
3.1.0
[Fe]
2024.03.5
[Fe]
20240905
[ "OPEN(8,6)", "TRIPLET", "MECI", "ALLVEC", "PM7" ]
Iron, 3F(g) 3d(7)4s(1) HR=NIST H=34.32 ROOT=1,3,F(G) HWT=1
[ 1 ]
[ 26 ]
[ "Fe" ]
[ 0, 0, 0 ]
[]
143.59488
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
252.69268
kJ/mol
MOPAC_744/PM7_reference
Iron(+) 6D(g) 4s(1)3d(6)
744
1
6
[Fe+]
3.1.0
[Fe]
2024.03.5
[Fe]
20240905
[ "SEXTET", "OPEN(7,6)", "MECI", "CHARGE=1", "PM7" ]
Iron(+) 6D(g) 4s(1)3d(6) H=281.0 HR=LBLHLM88
[ 1 ]
[ 26 ]
[ "Fe" ]
[ 0, 0, 0 ]
[]
1,175.704
null
LBLHLM88
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
1,097.835576
kJ/mol
MOPAC_745/PM7_reference
Isopentane
745
0
1
CCC(C)C
3.1.0
CCC(C)C
2024.03.5
CCC(C)C
20240905
[ "PM7" ]
Isopentane H=-36.8 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]
[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.5336999893188477, 0, 0, 2.0541999340057373, 0, 1.4429999589920044, 2.0887999534606934, -1.2243000268936157, -0.7538999915122986, 1.881600022315979, -1.1100000143051147, -2.2639999389648438, -0.3978999853134155, 0.01810000091791153, -1.0202000141143799, -0.4009000062942505, -0.8913000226020813, 0.49410000443458557, -0.39649999141693115, 0.8759999871253967, 0.5239999890327454, 1.8895000219345093, 0.9276000261306763, -0.5103999972343445, 1.7563999891281128, -0.9092000126838684, 1.9758000373840332, 3.1470999717712402, 0.06069999933242798, 1.4737000465393066, 1.6617000102996826, 0.8547000288963318, 2.0048000812530518, 3.1682000160217285, -1.3341000080108643, -0.5347999930381775, 1.6109000444412231, -2.1458001136779785, -0.37299999594688416, 0.8184000253677368, -1.0515999794006348, -2.5211000442504883, 2.3673999309539795, -0.21539999544620514, -2.668800115585327, 2.2988998889923096, -1.9778000116348267, -2.7867000102996826 ]
[ 1, 6, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 4, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 10, 1, 3, 12, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 17, 1, 5, 16, 1, 5, 15, 1 ]
-153.9712
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-139.988272
kJ/mol
MOPAC_746/PM7_reference
K(I)O6(+) (AQEPIV)
746
1
1
O1CCOCCOCCOCCOCCOCC1.[K+]
3.1.0
C1COCCOCCOCCOCCOCCO1.[KH]
2024.03.5
C1COCCOCCOCCOCCOCCO1.[K]
20240905
[ "CHARGE=1", "PM7" ]
K(I)O6(+) (AQEPIV) H=-187.2 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, 38, 39, 40, 41, 42, 43 ]
[ 19, 8, 8, 8, 8, 8, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1 ]
[ "K", "O", "O", "O", "O", "O", "O", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H" ]
[ 0, 0, 0, 2.90310001373291, 0, 0, 1.4417999982833862, 2.5215001106262207, 0, -1.4296000003814697, 2.4623000621795654, -0.5993000268936157, -2.9066998958587646, 0.010700000450015068, 0.053300000727176666, -1.4321000576019287, -2.5243000984191895, -0.05209999904036522, 1.4407000541687012, -2.461400032043457, 0.5877000093460083, 2.75600004196167, -2.333199977874756, 0.052299998700618744, 2.7100000381469727, -2.1863999366760254, -1.0433000326156616, 3.3273000717163086, -3.253200054168701, 0.27970001101493835, 3.3506999015808105, -1.1155999898910522, 0.7653999924659729, 2.9893999099731445, -1.0297000408172607, 1.8071999549865723, 4.4567999839782715, -1.1431000232696533, 0.7545999884605408, 3.353300094604492, 1.2610000371932983, 0.4867999851703644, 4.459199905395508, 1.2836999893188477, 0.46889999508857727, 2.993799924850464, 1.4179999828338623, 1.520900011062622, 2.7590999603271484, 2.282599925994873, -0.48820000886917114, 3.3282999992370605, 3.2309999465942383, -0.4738999903202057, 2.717099905014038, 1.8895000219345093, -1.521299958229065, 0.6908000111579895, 3.446899890899658, -0.7809000015258789, 0.5893999934196472, 3.0757999420166016, -1.8176000118255615, 1.2115000486373901, 4.423600196838379, -0.7850000262260437, -0.663100004196167, 3.5423998832702637, -0.07159999758005142, -0.5619000196456909, 3.4379000663757324, 1.024999976158142, -1.1751999855041504, 4.494200229644775, -0.3084000051021576, -2.727799892425537, 2.345900058746338, -0.020400000736117363, -3.301300048828125, 3.2679998874664307, -0.23240000009536743, -2.6458001136779785, 2.2037999629974365, 1.073699951171875, -3.3524999618530273, 1.1299999952316284, -0.7092999815940857, -4.457799911499023, 1.1698999404907227, -0.6743999719619751, -3.016400098800659, 1.0347000360488892, -1.7590999603271484, -3.3510000705718994, -1.242799997329712, -0.46059998869895935, -3.007499933242798, -1.3704999685287476, -1.5045000314712524, -4.456600189208984, -1.2725000381469727, -0.426800012588501, -2.736999988555908, -2.288599967956543, 0.4733000099658966, -2.668600082397461, -1.9219000339508057, 1.5148999691009521, -3.309999942779541, -3.234800100326538, 0.45010000467300415, -0.6740000247955322, -3.4656999111175537, 0.7042999863624573, -1.1862000226974487, -4.446300029754639, 0.6700999736785889, -0.5863999724388123, -3.1289000511169434, 1.7544000148773193, 0.6883000135421753, -3.5251998901367188, 0.00839999970048666, 1.2023999691009521, -4.48330020904541, 0.21389999985694885, 0.6018000245094299, -3.3787999153137207, -1.0846999883651733 ]
[ 2, 14, 1, 2, 11, 1, 3, 20, 1, 3, 17, 1, 4, 23, 1, 4, 26, 1, 5, 29, 1, 5, 32, 1, 6, 35, 1, 6, 38, 1, 7, 41, 1, 7, 8, 1, 8, 9, 1, 8, 10, 1, 8, 11, 1, 11, 13, 1, 11, 12, 1, 14, 17, 1, 14, 15, 1, 14, 16, 1, 17, 19, 1, 17, 18, 1, 20, 21, 1, 20, 22, 1, 20, 23, 1, 23, 25, 1, 23, 24, 1, 26, 29, 1, 26, 27, 1, 26, 28, 1, 29, 31, 1, 29, 30, 1, 32, 33, 1, 32, 34, 1, 32, 35, 1, 35, 37, 1, 35, 36, 1, 38, 41, 1, 38, 39, 1, 38, 40, 1, 41, 43, 1, 41, 42, 1 ]
-783.2448
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-685.481456
kJ/mol
MOPAC_747/PM7_reference
KHSO4 (corrected for PW91D error in H2SO4)
747
0
1
[K]OS([O])(O)[O]
3.1.0
[O-][S+2]([O-])(O)O[K]
2024.03.5
OS([O])([O])O[K]
20240905
[ "PM7" ]
KHSO4 (corrected for PW91D error in H2SO4) H=-208.4 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7 ]
[ 19, 16, 8, 8, 8, 8, 1 ]
[ "K", "S", "O", "O", "O", "O", "H" ]
[ 0, 0, 0, 3.2427000999450684, 0, 0, 2.3073999881744385, 0, 1.1749000549316406, 2.321700096130371, 0.12610000371932983, -1.1775000095367432, 3.8499999046325684, -1.5491000413894653, -0.07890000194311142, 4.423399925231934, 0.8330000042915344, 0.05469999834895134, 4.811800003051758, -1.6093000173568726, -0.06909999996423721 ]
[ 1, 3, 1, 2, 4, 1, 2, 5, 1, 2, 6, 1, 2, 3, 1, 5, 7, 1 ]
-871.9456
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-869.113032
kJ/mol
MOPAC_748/PM7_reference
La(III)(Cp)2O2I (WELPAE)
748
0
1
COCCC1([CH]C=C[CH]1)[La](C1(CCOC)C=CC=C1)I
3.1.0
COCCC1([La](I)C2(CCOC)[CH-]C=C[CH-]2)C=CC=C1
2024.03.5
COCCC1(C=CC=C1)[La](C2(CCOC)[CH]C=C[CH]2)I
20240905
[ "PULAY", "PM7" ]
La(III)(Cp)2O2I (WELPAE) H=-135.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]
[ 57, 53, 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, 1, 1, 1, 1, 1, 8 ]
[ "La", "I", "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", "H", "H", "H", "H", "H", "O" ]
[ 0, 0, 0, 2.6819000244140625, 0, 0, 0.11680000275373459, 0, -2.9969000816345215, -1.4869999885559082, 2.4479000568389893, 0.7631999850273132, -0.879800021648407, 2.2932000160217285, -1.4437999725341797, -1.9399000406265259, 2.063499927520752, -0.5236999988555908, -0.15729999542236328, 2.915600061416626, 0.640500009059906, 0.2199999988079071, 2.82669997215271, -0.7218999862670898, -0.9591000080108643, 2.09089994430542, -2.9068000316619873, 0.2363000065088272, 1.336300015449524, -3.4911000728607178, 0.9937000274658203, -0.9125999808311462, -3.6321001052856445, -0.9057000279426575, -2.2908999919891357, 1.4280999898910522, -1.9420000314712524, -2.0697999000549316, 0.4788999855518341, -1.4534000158309937, -2.4595000743865967, -0.7935000061988831, 0.21439999341964722, -2.82450008392334, 0.7383000254631042, -0.125900000333786, -2.921099901199341, -0.6333000063896179, -1.0220999717712402, -2.07669997215271, 2.886899948120117, 0.16869999468326569, -1.3356000185012817, 3.4965999126434326, 0.9581999778747559, 0.9014999866485596, 3.6435999870300293, 0.7300000190734863, -1.8890999555587769, -3.202899932861328, 2.041100025177002, -0.6581000089645386, -3.4375, 0.8008000254631042, -0.932200014591217, -4.711599826812744, 0.7476000189781189, 0.9156000018119812, 4.71999979019165, 2.0065999031066895, 0.6401000022888184, 3.4644999504089355, 0.7059000134468079, 1.882099986076355, 3.2172000408172607, -2.9423000812530518, 1.784500002861023, -0.7785000205039978, -2.0864999294281006, 2.489300012588501, 1.6506999731063843, 0.4223000109195709, 3.373800039291382, 1.4157999753952026, 1.1269999742507935, 3.208199977874756, -1.144700050354004, -1.9038000106811523, 1.5753999948501587, -3.1909000873565674, -1.0262999534606934, 3.087899923324585, -3.4047999382019043, 1.2101000547409058, 1.7524000406265259, -3.1791000366210938, 0.19290000200271606, 1.3135000467300415, -4.595600128173828, -2.953000068664551, -1.7976000308990479, 0.705299973487854, -2.028599977493286, -2.5058999061584473, -1.6965999603271484, 1.1100000143051147, -3.2037999629974365, 1.1866999864578247, 0.476500004529953, -3.3803000450134277, -1.3904999494552612, -1.1161999702453613, -3.069700002670288, 3.3898000717163086, -1.9666999578475952, -1.5467000007629395, 3.142699956893921, 0.0940999984741211, -1.3015999794006348, 4.5995001792907715, 1.1435999870300293, -1.7706999778747559, 3.2155001163482666, 0.0868000015616417, -0.0019000000320374966, 2.987799882888794 ]
[ 1, 5, 1, 1, 2, 1, 3, 11, 1, 3, 10, 1, 4, 6, 1, 4, 7, 2, 4, 27, 1, 5, 9, 1, 5, 8, 1, 5, 6, 1, 6, 26, 1, 7, 8, 1, 7, 28, 1, 8, 29, 1, 9, 10, 1, 9, 31, 1, 9, 30, 1, 10, 33, 1, 10, 32, 1, 11, 22, 1, 11, 21, 1, 11, 20, 1, 12, 1, 1, 12, 13, 1, 12, 15, 1, 12, 17, 1, 13, 14, 2, 13, 34, 1, 14, 35, 1, 14, 16, 1, 15, 16, 2, 15, 36, 1, 16, 37, 1, 17, 39, 1, 17, 38, 1, 17, 18, 1, 18, 42, 1, 18, 41, 1, 18, 40, 1, 19, 42, 1, 19, 25, 1, 19, 24, 1, 19, 23, 1 ]
-566.0952
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-480.854568
kJ/mol
MOPAC_749/PM7_reference
La(III)O11 (CABLAS)
749
0
1
O1CCOCCOCCOCCOCC1.[O]N1O[La]23(O1)(ON(O2)[O])ON(O3)[O]
3.1.0
C1COCCOCCOCCOCCO1.[O-]N1O[La]23(O1)(ON([O-])O2)ON([O-])O3
2024.03.5
C1COCCOCCOCCOCCO1.N1([O])O[La]23(O1)(ON([O])O2)ON([O])O3
20240905
[ "XYZ", "SHIFT=200", "ITRY=100", "PM7" ]
La(III)O11 (CABLAS) H=-478.0 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 ]
[ 57, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 7, 8, 8, 8, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]
[ "La", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "N", "O", "O", "O", "N", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O" ]
[ 0.4722000062465668, -0.12060000002384186, 0.01549999974668026, 2.4572999477386475, 1.259600043296814, 0.2655999958515167, 4.445899963378906, 0.41609999537467957, 0.02930000051856041, -2.428800106048584, 2.4581000804901123, 0.7508000135421753, -5.077600002288818, 1.430899977684021, -1.756600022315979, -3.3698999881744385, 4.125100135803223, -2.169600009918213, -3.013000011444092, 1.8070000410079956, 1.8585000038146973, -4.04010009765625, 0.7566999793052673, 1.4296000003814697, -3.9535000324249268, -1.5631999969482422, 0.8686000108718872, -5.336400032043457, -1.583400011062622, 0.20999999344348907, -5.548699855804443, -0.8801000118255615, -2.0710999965667725, -4.470300197601318, 0.20550000667572021, -2.1394999027252197, -5.026100158691406, 2.461899995803833, -2.7197999954223633, -3.60509991645813, 2.979099988937378, -2.968600034713745, -2.5030999183654785, 3.9414000511169434, -1.069000005722046, -3.286600112915039, 3.419300079345703, 0.13910000026226044, 3.2571001052856445, 0.30219998955726624, -0.004900000058114529, 2.691800117492676, -0.8127999901771545, -0.3237000107765198, -0.9017000198364258, 0.05339999869465828, -2.448899984359741, -0.5665000081062317, -1.0757999420166016, -1.9643000364303589, -0.5109999775886536, 1.083799958229065, -1.7862999439239502, -1.542099952697754, 0.16369999945163727, -3.4563000202178955, -0.6110000014305115, -1.2063000202178955, 2.3782999515533447, -0.20250000059604645, 0.011500000022351742, 2.2844998836517334, -0.33570000529289246, -1.954699993133545, 1.3813999891281128, -1.1944999694824219, -1.6009999513626099, 3.3450000286102295, -3.4688000679016113, 2.543600082397461, 2.5453999042510986, -2.1422998905181885, 1.3515000343322754, 2.3689000606536865, -4.718500137329102, 1.1506999731063843, 0.6460999846458435, -4.627699851989746, 0.4016000032424927, 2.2929999828338623, -4.001399993896484, -1.916200041770935, 1.9148000478744507, -3.244999885559082, -2.200700044631958, 0.2985999882221222, -5.8927001953125, -0.646399974822998, 0.36559998989105225, -5.941500186920166, -2.4277000427246094, 0.5996999740600586, -6.535200119018555, -0.45170000195503235, -1.8188999891281128, -5.627399921417236, -1.4509999752044678, -3.0165998935699463, -3.996299982070923, 0.25769999623298645, -3.1308999061584473, -3.6847000122070312, 0.02979999966919422, -1.3775999546051025, -5.50600004196167, 2.1229000091552734, -3.6540000438690186, -5.65339994430542, 3.2462000846862793, -2.247299909591675, -3.493499994277954, 3.3745999336242676, -3.99780011177063, -2.844899892807007, 2.1963999271392822, -2.8071000576019287, -2.118799924850464, 4.96619987487793, -0.9063000082969666, -1.6562999486923218, 3.277899980545044, -1.3217999935150146, -3.511399984359741, 4.211599826812744, 0.8709999918937683, -4.2281999588012695, 2.9368999004364014, -0.18629999458789825, -3.299099922180176, -0.30889999866485596, 0.8478999733924866, -5.189199924468994, -1.9011000394821167, -1.162600040435791 ]
[ 1, 20, 1, 1, 21, 1, 1, 18, 1, 1, 2, 1, 1, 25, 1, 1, 24, 1, 2, 17, 1, 3, 17, 1, 4, 16, 1, 4, 7, 1, 5, 13, 1, 5, 12, 1, 6, 14, 1, 6, 15, 1, 7, 8, 1, 7, 28, 1, 7, 27, 1, 8, 29, 1, 8, 47, 1, 8, 30, 1, 9, 10, 1, 9, 32, 1, 9, 47, 1, 9, 31, 1, 10, 48, 1, 10, 33, 1, 10, 34, 1, 11, 36, 1, 11, 12, 1, 11, 35, 1, 11, 48, 1, 12, 37, 1, 12, 38, 1, 13, 39, 1, 13, 14, 1, 13, 40, 1, 14, 41, 1, 14, 42, 1, 15, 44, 1, 15, 43, 1, 15, 16, 1, 16, 46, 1, 16, 45, 1, 17, 18, 1, 19, 22, 1, 19, 20, 1, 19, 21, 1, 23, 25, 1, 23, 24, 1, 23, 26, 1 ]
-1,999.952
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,707.808384
kJ/mol
MOPAC_750/PM7_reference
La(III)O11 (POHDUL)
750
0
1
O1CCOCCOCCOCC1.[O]N1O[La]23(O1)(ON(O2)[O])ON(O3)[O].O
3.1.0
C1COCCOCCOCCO1.O.[O-]N1O[La]23(O1)(ON([O-])O2)ON([O-])O3
2024.03.5
C1COCCOCCOCCO1.N1([O])O[La]23(O1)(ON([O])O2)ON([O])O3.O
20240905
[ "PM7" ]
La(III)O11 (POHDUL) H=-490.8 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 ]
[ 57, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 7, 1, 1 ]
[ "La", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "H", "H" ]
[ 0, 0, 0, 2.4702000617980957, 0, 0, 1.3720999956130981, 0, 1.8765000104904175, 1.191100001335144, 4.201300144195557, -2.0950000286102295, 1.2973999977111816, 1.3380000591278076, -3.0309998989105225, 1.6237000226974487, -1.4437999725341797, -2.799099922180176, -1.1900999546051025, -1.711899995803833, -2.7627999782562256, -1.5577000379562378, 1.0550999641418457, -2.9647998809814453, 3.5390000343322754, -0.10019999742507935, 1.8853000402450562, -1.4621000289916992, 1.6576999425888062, 0.9283000230789185, 0.10700000077486038, 2.4809000492095947, -0.31619998812675476, -1.2303999662399292, 3.809999942779541, 0.7491999864578247, 0.014999999664723873, -2.5188000202178955, -0.006800000090152025, -1.8609999418258667, -1.4388999938964844, 0.08739999681711197, -1.8650000095367432, -3.594099998474121, -0.14900000393390656, 2.4962000846862793, 0.663100004196167, -3.3457000255584717, 2.2592999935150146, -0.7580999732017517, -3.867300033569336, 0.9305999875068665, -2.614300012588501, -3.170099973678589, -0.4250999987125397, -2.2939000129699707, -3.8085999488830566, -2.4105000495910645, -1.131100058555603, -3.1647000312805176, -2.205899953842163, 0.19979999959468842, -3.895400047302246, -0.8500000238418579, 2.130500078201294, -3.545300006866455, 0.48539999127388, 1.6826000213623047, -4.146399974822998, 3.094099998474121, 1.2545000314712524, -4.061699867248535, 3.0178000926971436, 0.6498000025749207, -2.3619000911712646, 3.217400074005127, -1.2726999521255493, -4.074100017547607, 1.6404000520706177, -0.7684999704360962, -4.777699947357178, 1.5440000295639038, -3.2493999004364014, -3.831899881362915, 0.8108000159263611, -3.134399890899658, -2.192500114440918, -0.3264000117778778, -1.5927000045776367, -4.652299880981445, -0.9398999810218811, -3.211899995803833, -4.147900104522705, -2.9354000091552734, -0.9932000041007996, -2.1937999725341797, -2.9965999126434326, -1.8365999460220337, -3.780400037765503, -1.607300043106079, 0.07569999992847443, -4.811500072479248, -3.1747000217437744, 0.667900025844574, -4.155600070953369, -0.7006000280380249, 2.8152999877929688, -2.679800033569336, -1.4702999591827393, 2.6517999172210693, -4.295400142669678, 0.9786999821662903, 2.5092999935150146, -4.692500114440918, 0.362199991941452, 0.8188999891281128, -4.818699836730957, 2.5143001079559326, -0.035599999129772186, 1.2692999839782715, -0.8790000081062317, 2.6989998817443848, 0.46950000524520874, -1.2515000104904175, -2.5696001052856445, -0.03280000016093254, 1.6131000518798828, 3.408799886703491, -2.430500030517578, 0.7353000044822693, 3.875699996948242, -1.316100001335144 ]
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-2,053.5072
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,801.299864
kJ/mol
MOPAC_751/PM7_reference
La(III)O5Cl3 (WIJGOL)
751
0
1
O1CCOCCOCCOCC1.Cl[La](Cl)Cl.CO
3.1.0
C1COCCOCCOCCO1.CO.Cl[La](Cl)Cl
2024.03.5
CO.C1COCCOCCOCCO1.Cl[La](Cl)Cl
20240905
[ "PULAY", "PM7" ]
La(III)O5Cl3 (WIJGOL) H=-423.0 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 ]
[ 57, 17, 17, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]
[ "La", "Cl", "Cl", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Cl" ]
[ 0, 0, 0, 2.46560001373291, 0, 0, -0.9815000295639038, 0, -2.2541000843048096, 1.979699969291687, -2.265199899673462, -2.2228000164031982, 0.9440000057220459, -2.669600009918213, 1.301300048828125, -1.2315000295639038, -2.824700117111206, -0.5216000080108643, -2.7016000747680664, -1.065500020980835, 1.1389000415802002, -0.5103999972343445, -0.9053999781608582, 2.9723000526428223, 0.2994999885559082, -3.9077000617980957, 1.0379999876022339, -0.2160000056028366, -3.7950000762939453, -0.39719998836517334, -2.5065999031066895, -3.208899974822998, -0.032999999821186066, -3.283600091934204, -1.9050999879837036, 0.1655000001192093, -2.8262999057769775, -1.513700008392334, 2.4811999797821045, -1.8605999946594238, -0.6517999768257141, 3.297600030899048, 0.023099999874830246, -2.111599922180176, 3.4976999759674072, 1.2608000040054321, -2.425100088119507, 2.652899980545044, 1.7130999565124512, -1.7984999418258667, -3.531399965286255, 1.0587999820709229, -4.708399772644043, 1.1282999515533447, -0.5120999813079834, -4.091300010681152, 1.7596999406814575, 0.5677000284194946, -3.4124999046325684, -1.0973999500274658, -0.559499979019165, -4.772900104522705, -0.7781000137329102, -2.4205000400543213, -3.79010009765625, 0.8985000252723694, -2.981100082397461, -3.839600086212158, -0.810699999332428, -3.264400005340576, -1.2660000324249268, -0.7465000152587891, -4.340400218963623, -2.109600067138672, 0.41830000281333923, -2.592600107192993, -2.587399959564209, 2.5617001056671143, -3.8743999004364014, -1.3436000347137451, 2.795300006866455, -2.029900074005127, -0.7864000201225281, 4.38129997253418, -1.9675999879837036, 0.43380001187324524, 3.067699909210205, 0.2987000048160553, -1.916700005531311, 4.5528998374938965, -0.7182000279426575, -2.925600051879883, 3.4655001163482666, 1.9559999704360962, -1.55840003490448, 2.583400011062622, 1.8233000040054321, -3.277600049972534, 3.0768001079559326, 0.6503000259399414, -2.026599884033203, -3.6903998851776123, 1.8832000494003296, -0.718999981880188, -3.6045000553131104, 2.3343000411987305, -2.343899965286255, -4.2484002113342285, 2.875999927520752, -1.9890999794006348, -1.9352999925613403, -0.8210999965667725, 1.9716999530792236, 1.2057000398635864 ]
[ 1, 3, 1, 1, 2, 1, 1, 38, 1, 4, 17, 1, 4, 37, 1, 5, 9, 1, 5, 16, 1, 6, 10, 1, 6, 11, 1, 7, 12, 1, 7, 13, 1, 8, 14, 1, 8, 15, 1, 9, 10, 1, 9, 18, 1, 9, 19, 1, 10, 20, 1, 10, 21, 1, 11, 23, 1, 11, 12, 1, 11, 22, 1, 12, 24, 1, 12, 25, 1, 13, 26, 1, 13, 27, 1, 13, 14, 1, 14, 29, 1, 14, 28, 1, 15, 16, 1, 15, 31, 1, 15, 30, 1, 16, 32, 1, 16, 33, 1, 17, 36, 1, 17, 34, 1, 17, 35, 1 ]
-1,769.832
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,660.14844
kJ/mol
MOPAC_752/PM7_reference
La(III)O5Cl3 (YICCES)
752
0
1
O1CCOCCOCCOCCOCC1.Cl[La](Cl)Cl
3.1.0
C1COCCOCCOCCOCCO1.Cl[La](Cl)Cl
2024.03.5
C1COCCOCCOCCOCCO1.Cl[La](Cl)Cl
20240905
[ "PULAY", "PM7" ]
La(III)O5Cl3 (YICCES) H=-410.1 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 ]
[ 57, 17, 17, 17, 8, 8, 8, 8, 8, 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 ]
[ "La", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "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" ]
[ 0, 0, 0, 2.449700117111206, 0, 0, -0.8026999831199646, 0, -2.3424999713897705, -0.8159000277519226, 1.9681999683380127, 1.2065999507904053, -1.3950999975204468, -1.179900050163269, 2.500699996948242, -3.174799919128418, -0.28949999809265137, 0.39010000228881836, -2.4962000846862793, -2.4869000911712646, -0.7157999873161316, 0.2870999872684479, -3.1361000537872314, -0.9114000201225281, 1.0542000532150269, -2.36680006980896, 1.7127000093460083, -2.7279000282287598, -0.7322999835014343, 2.638400077819824, -3.61929988861084, -1.1141999959945679, 1.4589999914169312, -3.828200101852417, -0.5095999836921692, -0.8371000289916992, -3.435499906539917, -1.8206000328063965, -1.5491000413894653, -2.058199882507324, -3.729300022125244, -1.235200047492981, -0.6687999963760376, -3.568000078201294, -1.8553999662399292, 0.6736000180244446, -4.111299991607666, 0.04479999840259552, 1.6643999814987183, -3.3879001140594482, 0.9564999938011169, 0.28450000286102295, -2.753000020980835, 2.830699920654297, -1.2077000141143799, -2.587399959564209, 2.526700019836426, -2.591599941253662, 0.373199999332428, 2.7149999141693115, -3.1451001167297363, -1.1024999618530273, 3.5922999382019043, -3.5388998985290527, -2.1805999279022217, 1.1892999410629272, -4.679900169372559, -0.8773999810218811, 1.669100046157837, -3.5144999027252197, 0.3813999891281128, -1.4254000186920166, -4.923099994659424, -0.45820000767707825, -0.6942999958992004, -2.981600046157837, -1.620300054550171, -2.5387001037597656, -4.314300060272217, -2.4753000736236572, -1.686400055885315, -2.771199941635132, -4.159800052642822, -1.9591000080108643, -2.042099952697754, -4.379499912261963, -0.34040001034736633, -0.33160001039505005, -4.500699996948242, -2.341599941253662, -0.6420999765396118, -2.748199939727783, -2.607100009918213, 1.1569000482559204, -4.956699848175049, -0.4805000126361847, -0.2046000063419342, -4.482699871063232, 0.5964999794960022, 2.4284000396728516, -2.8203999996185303, 0.3732999861240387, 2.191999912261963, -4.096499919891357, 1.6194000244140625, 0.6129999756813049, -2.0278000831604004, 3.6112000942230225, 0.5177000164985657, -3.7750000953674316, 3.1684999465942383, -1.8277000188827515, -3.0415000915527344, 3.3203999996185303, -1.503600001335144, -3.016400098800659, 1.5535000562667847 ]
[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 5, 19, 1, 5, 10, 1, 6, 12, 1, 6, 11, 1, 7, 13, 1, 7, 14, 1, 8, 15, 1, 8, 16, 1, 9, 17, 1, 9, 18, 1, 10, 11, 1, 10, 20, 1, 10, 21, 1, 11, 22, 1, 11, 23, 1, 12, 13, 1, 12, 24, 1, 12, 25, 1, 13, 26, 1, 13, 27, 1, 14, 28, 1, 14, 15, 1, 14, 29, 1, 15, 31, 1, 15, 30, 1, 16, 32, 1, 16, 33, 1, 16, 17, 1, 17, 34, 1, 17, 35, 1, 18, 19, 1, 18, 37, 1, 18, 36, 1, 19, 39, 1, 19, 38, 1 ]
-1,715.8584
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,610.886024
kJ/mol
MOPAC_753/PM7_reference
La(III)O5N2Cl2(+) (TESQOX)
753
1
1
Cl[La+]1(Cl)[N]23CCOCC[N]1(CCOCCOCC3)CCOCCOCC2
3.1.0
Cl[La]1(Cl)[N+]23CCOCCOCC[N+]1(CCOCCOCC2)CCOCC3
2024.03.5
C1COCC[N]23CCOCCOCC[N]1(CCOCCOCC2)[La]3(Cl)Cl
20240905
[ "CHARGE=1", "XYZ", "PM7" ]
La(III)O5N2Cl2(+) (TESQOX) H=-237.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 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 ]
[ 57, 17, 17, 8, 7, 8, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]
[ "La", "Cl", "Cl", "O", "N", "O", "O", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O" ]
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[ 1, 5, 1, 1, 2, 1, 1, 3, 1, 1, 9, 1, 4, 11, 1, 4, 12, 1, 5, 14, 1, 5, 10, 1, 5, 20, 1, 6, 17, 1, 6, 18, 1, 7, 21, 1, 7, 22, 1, 8, 24, 1, 8, 23, 1, 9, 19, 1, 9, 13, 1, 9, 25, 1, 10, 26, 1, 10, 27, 1, 10, 11, 1, 11, 29, 1, 11, 28, 1, 12, 30, 1, 12, 13, 1, 12, 31, 1, 13, 33, 1, 13, 32, 1, 14, 15, 1, 14, 35, 1, 14, 34, 1, 15, 37, 1, 15, 36, 1, 15, 58, 1, 16, 39, 1, 16, 38, 1, 16, 17, 1, 16, 58, 1, 17, 41, 1, 17, 40, 1, 18, 43, 1, 18, 42, 1, 18, 19, 1, 19, 45, 1, 19, 44, 1, 20, 47, 1, 20, 46, 1, 20, 21, 1, 21, 49, 1, 21, 48, 1, 22, 51, 1, 22, 50, 1, 22, 23, 1, 23, 52, 1, 23, 53, 1, 24, 25, 1, 24, 55, 1, 24, 54, 1, 25, 57, 1, 25, 56, 1 ]
-992.8632
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,310.822096
kJ/mol
MOPAC_754/PM7_reference
La(III)O6Cl2(+) (SEZFAE)
754
1
1
NC(=[NH2])O[La+](OC(=[NH2])N)(OC(=[NH2])N)(OC(=[NH2])N)(Cl)Cl.NC(=O)N.NC(=O)N
3.1.0
NC(=[NH2+])O[La](Cl)(Cl)(OC(N)=[NH2+])(OC(N)=[NH2+])OC(N)=[NH2+].NC(N)=O.NC(N)=O
2024.03.5
C(=[NH2])(N)O[La](OC(=[NH2])N)(OC(=[NH2])N)(OC(=[NH2])N)(Cl)Cl.C(=O)(N)N.C(=O)(N)N
20240905
[ "CHARGE=1", "PM7" ]
La(III)O6Cl2(+) (SEZFAE) H=-426.9 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 ]
[ 57, 17, 17, 8, 6, 7, 7, 8, 6, 7, 7, 8, 6, 7, 7, 8, 6, 7, 7, 8, 6, 7, 7, 8, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "La", "Cl", "Cl", "O", "C", "N", "N", "O", "C", "N", "N", "O", "C", "N", "N", "O", "C", "N", "N", "O", "C", "N", "N", "O", "C", "N", "N", "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, 2.5922999382019043, 0, 0, -2.5524001121520996, 0, -0.4546000063419342, 0.7445999979972839, -1.3983999490737915, 2.0773000717163086, 1.486799955368042, -2.3893001079559326, 1.8558000326156616, 2.8301000595092773, -2.2929000854492188, 2.1301000118255615, 0.9078999757766724, -3.5560998916625977, 1.448799967765808, -1.1892000436782837, 0.5946999788284302, 2.2857000827789307, -1.9200999736785889, 1.6158000230789185, 2.253000020980835, -3.2855000495910645, 1.4635000228881836, 2.2297000885009766, -1.3224999904632568, 2.8434998989105225, 2.3236000537872314, -0.2353000044822693, -1.6266000270843506, -1.6532000303268433, -1.2482000589370728, -2.0796000957489014, -2.25570011138916, -1.3464000225067139, -1.8321000337600708, -3.598099946975708, -2.146699905395508, -2.885699987411499, -1.61899995803833, 0.5085999965667725, 2.0596001148223877, -0.9706000089645386, 1.6089999675750732, 2.645900011062622, -1.169600009918213, 1.9753999710083008, 2.8731000423431396, -2.4679999351501465, 2.3447000980377197, 3.1415998935699463, -0.13189999759197235, -1.9119999408721924, -2.848400115966797, 1.2086000442504883, -2.5144999027252197, -2.188999891281128, 2.0569000244140625, -3.842900037765503, -1.8033000230789185, 1.8654999732971191, -1.9110000133514404, -1.8242000341415405, 3.2578999996185303, 1.5318000316619873, 2.1359000205993652, 2.3893001079559326, 1.9953999519348145, 1.2180999517440796, 3.068700075149536, 1.200700044631958, 0.4975000023841858, 3.957200050354004, 3.347100019454956, 0.8798999786376953, 3.0000998973846436, 3.487299919128418, -2.9707000255584717, 1.7901999950408936, 3.194200038909912, -1.3451999425888062, 2.2293999195098877, -0.11259999871253967, -3.5852999687194824, 1.4020999670028687, 1.4017000198364258, -4.4207000732421875, 1.3624000549316406, -3.6219000816345215, 0.541700005531311, 1.9492000341415405, -3.8977999687194824, 2.2279000282287598, 2.0116000175476074, -0.31619998812675476, 2.8640999794006348, 2.497499942779541, -1.8278000354766846, 3.697499990463257, 2.4460999965667725, -0.6061000227928162, -1.330199956893921, -4.057799816131592, -2.0810999870300293, -2.197000026702881, -4.169099807739258, -2.130199909210205, -2.914599895477295, -0.5964999794960022, -3.027600049972534, -3.1222000122070312, -2.0378000736236572, 2.7980000972747803, 3.379699945449829, -2.7242000102996826, 1.3561999797821045, 2.5876998901367188, -3.207200050354004, 3.286799907684326, 3.461400032043457, -0.26510000228881836, 2.122999906539917, 2.823699951171875, 0.8145999908447266, -4.250800132751465, -2.0643999576568604, 0.979200005531311, -4.4807000160217285, -1.8316999673843384, 2.6428000926971436, -2.2098000049591064, -0.9448000192642212, 3.6630001068115234, -0.8956999778747559, -1.882099986076355, 3.2446999549865723, 1.4407000541687012, -0.47859999537467957, 4.08489990234375, 0.20170000195503235, 0.5976999998092651, 3.791100025177002, 3.9005000591278076, 1.407099962234497, 2.3405001163482666, 3.833199977874756, 0.6133999824523926, 3.839099884033203 ]
[ 1, 12, 1, 1, 16, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 8, 1, 4, 5, 1, 5, 7, 2, 5, 6, 1, 6, 28, 1, 6, 29, 1, 7, 31, 1, 7, 30, 1, 8, 9, 1, 9, 10, 2, 9, 11, 1, 10, 32, 1, 10, 33, 1, 11, 35, 1, 11, 34, 1, 12, 13, 1, 13, 14, 2, 13, 15, 1, 14, 37, 1, 14, 36, 1, 15, 39, 1, 15, 38, 1, 16, 17, 1, 17, 18, 2, 17, 19, 1, 18, 41, 1, 18, 40, 1, 19, 42, 1, 19, 43, 1, 20, 21, 2, 21, 22, 1, 21, 23, 1, 22, 44, 1, 22, 45, 1, 23, 47, 1, 23, 46, 1, 24, 25, 2, 25, 27, 1, 25, 26, 1, 26, 49, 1, 26, 48, 1, 27, 50, 1, 27, 51, 1 ]
-1,786.1496
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,827.474968
kJ/mol
MOPAC_755/PM7_reference
La(III)O8 (AQACAL)
755
0
1
C[C]1C=C(C)O[La]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C.O.O
3.1.0
CC1=C[C-](C)O[La]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3.O.O
2024.03.5
CC1=C[C](C)O[La]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C.O.O
20240905
[ "PM7" ]
La(III)O8 (AQACAL) H=-536.1 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]
[ 57, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 8, 8, 8, 8, 8, 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, 6, 1 ]
[ "La", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "O", "O", "O", "O", "O", "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", "C", "H" ]
[ 0, 0, 0, 2.343100070953369, 0, 0, 0.6085000038146973, 0, -2.246000051498413, -0.6610999703407288, 1.6619000434875488, 4.552199840545654, -1.7373000383377075, -2.569200038909912, 1.0154000520706177, -2.171099901199341, -3.82069993019104, 0.3158000111579895, -3.0255000591278076, -0.5174000263214111, 3.967099905014038, 2.958400011062622, -0.04089999943971634, -2.267699956893921, 1.6969000101089478, -0.028699999675154686, -2.8687000274658203, 1.572100043296814, -0.04780000075697899, -4.3643999099731445, 4.637599945068359, -0.033399999141693115, -0.39750000834465027, -1.3686000108718872, 2.747999906539917, 1.180299997329712, -2.66729998588562, 2.5611000061035156, 0.7182999849319458, -3.130199909210205, 1.5354000329971313, -0.12160000205039978, -4.554800033569336, 1.5989999771118164, -0.6036999821662903, -4.2164998054504395, -1.638800024986267, 0.3855000138282776, -0.38040000200271606, 2.057300090789795, 0.8004000186920166, -2.473900079727173, 0.5389999747276306, -0.4912000000476837, -1.0543999671936035, -0.2572000026702881, 2.714099884033203, -0.6804999709129333, -2.0459001064300537, 0.5386000275611877, -4.209700107574463, -1.5261000394821167, -0.5633999705314636, -1.7121000289916992, 4.679999828338623, 2.1131999492645264, -0.0012000000569969416, 4.186800003051758, 2.030600070953369, -3.355799913406372, -2.5689001083374023, 2.379300117492676, -2.6024999618530273, -4.557600021362305, 1.0019999742507935, -1.3370000123977661, -4.297100067138672, -0.21969999372959137, -2.9403998851776123, -3.577699899673462, -0.44339999556541443, -3.188999891281128, -1.3428000211715698, 4.670899868011475, -2.636699914932251, 0.33550000190734863, 4.548900127410889, -4.000800132751465, -0.21649999916553497, 3.5659000873565674, 3.8189001083374023, -0.06430000066757202, -2.93149995803833, 2.0248000621795654, -0.9539999961853027, -4.789100170135498, 2.072000026702881, 0.8191999793052673, -4.81689977645874, 0.5163000226020813, -0.024900000542402267, -4.680500030517578, 5.166600227355957, -0.9381999969482422, -0.7264000177383423, 5.196700096130371, 0.8345999717712402, -0.7718999981880188, 4.679200172424316, -0.005900000222027302, 0.7032999992370605, -3.4100000858306885, 3.2860000133514404, 1.0465999841690063, -4.787199974060059, 0.786899983882904, -1.3136999607086182, -4.760900020599365, 2.549299955368042, -1.1122000217437744, -5.2600998878479, 1.5054999589920044, 0.23260000348091125, 0.21160000562667847, 1.481600046157837, 4.878699779510498, -0.8061000108718872, 1.004699945449829, 3.848599910736084, -3.5648000240325928, -0.8270999789237976, -0.7135999798774719, 3.2204999923706055, -0.02280000038444996, -0.8934000134468079, -1.0318000316619873, 3.824700117111206, 2.1602001190185547, -2.0861001014709473, -0.920199990272522, 2.858799934387207, -2.4546000957489014, -2.044800043106079, 2.0736000537872314, -1.079699993133545, 3.4112000465393066, 3.1919000148773193 ]
[ 1, 3, 1, 1, 18, 1, 1, 2, 1, 1, 20, 1, 1, 17, 1, 1, 19, 1, 2, 45, 1, 3, 9, 1, 4, 43, 1, 4, 42, 1, 5, 6, 1, 5, 20, 1, 5, 48, 1, 6, 27, 1, 6, 26, 1, 6, 25, 1, 7, 47, 1, 7, 30, 1, 7, 29, 1, 7, 28, 1, 8, 31, 1, 8, 9, 1, 8, 45, 2, 9, 10, 1, 10, 33, 1, 10, 32, 1, 10, 34, 1, 11, 45, 1, 11, 36, 1, 11, 35, 1, 11, 37, 1, 12, 13, 1, 12, 17, 1, 12, 46, 1, 13, 14, 2, 13, 38, 1, 14, 15, 1, 14, 18, 1, 15, 39, 1, 15, 40, 1, 15, 41, 1, 16, 21, 1, 19, 47, 1, 21, 44, 1, 22, 46, 1, 23, 46, 1, 24, 48, 1, 46, 49, 1, 47, 48, 2 ]
-2,243.0424
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,169.8224
kJ/mol
MOPAC_756/PM7_reference
La(III)O9(3-) (PEWJIK)
756
-3
1
CC(=O)O[La-3](OC(=O)C)(OC(=O)C)(OC(=O)C)(OC(=O)C)OC(=O)C
3.1.0
CC(=O)O[La](OC(C)=O)(OC(C)=O)(OC(C)=O)(OC(C)=O)OC(C)=O
2024.03.5
CC(=O)O[La](OC(=O)C)(OC(=O)C)(OC(=O)C)(OC(=O)C)OC(=O)C
20240905
[ "CHARGE=-3", "PM7" ]
La(III)O9(3-) (PEWJIK) H=-717.8 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 ]
[ 57, 8, 8, 8, 8, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "La", "O", "O", "O", "O", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.37719988822937, 0, 0, 4.377999782562256, 0, 0.9279999732971191, 0.051899999380111694, 2.447499990463257, -0.05700000002980232, 0.09860000014305115, 4.655099868774414, -0.10830000042915344, 3.463599920272827, -0.555899977684021, 0.3176000118255615, 0.6266000270843506, 3.5480000972747803, -0.2395000010728836, 3.6291000843048096, -2.000200033187866, -0.1315000057220459, 2.098099946975708, 3.4784998893737793, -0.6528000235557556, 0.093299999833107, -2.3206000328063965, 0.44130000472068787, 0.10189999639987946, 0.17389999330043793, 2.466399908065796, 1.125100016593933, -4.190400123596191, 0.9918000102043152, 0.4828000068664551, -0.508899986743927, 4.531700134277344, -0.17820000648498535, -0.2529999911785126, -2.3254001140594482, -2.5071001052856445, 0.009200000204145908, -0.012799999676644802, 0.3395000100135803, -3.2720999717712402, 1.2338000535964966, 0.781499981880188, 0.13500000536441803, 3.520400047302246, -0.9222000241279602, -0.5486999750137329, -3.3055999279022217, -3.539400100708008, 0.7049999833106995, 0.15680000185966492, -0.4268999993801117, -3.2581000328063965, 2.5455000400543213, 2.05679988861084, 0.9740999937057495, 3.530400037765503, -0.6294999718666077, -0.35260000824928284, -4.485000133514404, -2.248699903488159, -1.2199000120162964, -2.980600118637085, -4.648600101470947, 0.47029998898506165, -0.3303000032901764, -3.3822999000549316, 1.934399962425232, 1.0542000532150269, 2.878700017929077, -2.6445000171661377, 0.36739999055862427, 3.4465999603271484, -2.0933001041412354, -1.2049000263214111, 4.6184000968933105, -2.3803999423980713, 0.10670000314712524, 2.1933000087738037, 2.974600076675415, -1.618899941444397, 2.6635000705718994, 2.877500057220459, 0.07490000128746033, 2.535599946975708, 4.470399856567383, -0.7123000025749207, -1.4953999519348145, -3.1089999675750732, 2.36929988861084, -0.2653999924659729, -4.167900085449219, 3.1150999069213867, -0.09880000352859497, -2.394399881362915, 3.162400007247925, 2.5299999713897705, 0.9617000222206116, 4.507699966430664, 2.7741000652313232, 0.579800009727478, 2.788599967956543, 1.8351000547409058, 2.0030999183654785, 3.237299919128418, -2.079200029373169, -2.234800100326538, -2.6115000247955322, -2.8914999961853027, -1.2628999948501587, -3.8564000129699707, -2.7934999465942383, -0.6764000058174133, -2.1837000846862793, -4.33050012588501, 2.446700096130371, 1.1861000061035156, -2.6603000164031982, 2.6356000900268555, 0.6078000068664551, -2.9867000579833984, 1.6389000415802002, 2.0306999683380127 ]
[ 1, 14, 1, 1, 4, 1, 1, 15, 1, 1, 2, 1, 1, 10, 1, 1, 11, 1, 2, 6, 1, 3, 6, 2, 4, 7, 1, 5, 7, 2, 6, 8, 1, 7, 9, 1, 8, 27, 1, 8, 28, 1, 8, 26, 1, 9, 29, 1, 9, 31, 1, 9, 30, 1, 10, 16, 1, 11, 17, 1, 12, 16, 2, 13, 17, 2, 14, 18, 1, 15, 19, 1, 16, 20, 1, 17, 21, 1, 18, 22, 2, 18, 23, 1, 19, 24, 2, 19, 25, 1, 20, 32, 1, 20, 33, 1, 20, 34, 1, 21, 36, 1, 21, 37, 1, 21, 35, 1, 23, 39, 1, 23, 38, 1, 23, 40, 1, 25, 42, 1, 25, 41, 1, 25, 43, 1 ]
-3,003.2752
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,892.612584
kJ/mol
MOPAC_757/PM7_reference
Lu(C8)CNO (DELSIW)
757
0
1
C1=CC=CC=CC=C1.C1CCCO1.CN(CC1([Lu])[C]C=CC=C1)C
3.1.0
C1=CC=CC=CC=C1.C1CCOC1.CN(C)CC1([Lu])[C-2]C=CC=C1
2024.03.5
CN(C)CC1(C=CC=C[C]1)[Lu].C1CCOC1.C1=CC=CC=CC=C1
20240905
[ "PULAY", "PM7" ]
Lu(C8)CNO (DELSIW) H=4.1 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 ]
[ 71, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Lu", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.176800012588501, 0, 0, -2.7481000423431396, 0, -0.0003000000142492354, -0.9140999913215637, 1.4185999631881714, -1.750100016593933, 0.6053000092506409, -1.0994000434875488, 2.2643001079559326, 1.528499960899353, -2.1266000270843506, 1.7802000045776367, 1.6114000082015991, -2.667799949645996, 0.5565999746322632, 0.807200014591217, -2.3763999938964844, -0.6304000020027161, -0.5400999784469604, -2.433799982070923, -0.6941999793052673, -1.4076000452041626, -2.834700107574463, 0.41290000081062317, -1.4854999780654907, -2.3064000606536865, 1.6404999494552612, -1.3108999729156494, 1.8818000555038452, -0.4666000008583069, -0.414000004529953, 2.5520999431610107, 0.4032999873161316, 0.885200023651123, 2.8022000789642334, -0.02879999950528145, 1.3212000131607056, 2.27810001373291, -1.2648999691009521, 0.4528000056743622, 1.5831999778747559, -2.0950000286102295, -2.6953001022338867, 1.507699966430664, -0.03929999843239784, -3.1240999698638916, -0.5299999713897705, -1.3432999849319458, -3.7885000705718994, -0.42239999771118164, 0.9857000112533569, 3.064199924468994, -0.2922999858856201, -1.110200047492981, 4.270299911499023, 0.6455000042915344, -0.9872000217437744, 4.115499973297119, 1.3456000089645386, 0.367900013923645, 2.9419000148773193, 0.640999972820282, 1.0533000230789185, -1.3609999418258667, -0.3968999981880188, 2.687999963760376, 1.0710999965667725, -0.27619999647140503, 2.8443000316619873, 2.2083001136779785, -2.4858999252319336, 2.580399990081787, 2.3608999252319336, -3.464200019836426, 0.3659000098705292, 1.3779000043869019, -2.231300115585327, -1.5709999799728394, -1.0434999465942383, -2.311800003051758, -1.6806999444961548, -2.044600009918213, -3.704200029373169, 0.14869999885559082, -2.1760001182556152, -2.7492001056671143, 2.387700080871582, -0.7763000130653381, 2.9375, 1.3667999505996704, 1.5456000566482544, 3.438800096511841, 0.5587999820709229, 2.335900068283081, 2.5062999725341797, -1.6039999723434448, 0.7578999996185303, 1.214400053024292, -3.0813000202178955, -3.4286000728607178, 1.9211000204086304, -0.7878999710083008, -2.927500009536743, 1.9211000204086304, 0.9714000225067139, -2.991499900817871, -1.6210999488830566, -1.3610999584197998, -4.169400215148926, -0.27469998598098755, -1.6145000457763672, -2.471299886703491, -0.09430000185966492, -2.142699956893921, -4.780099868774414, 0.022700000554323196, 0.7742000222206116, -3.8817999362945557, -1.520900011062622, 0.9692000150680542, -3.4684998989105225, -0.12349999696016312, 1.996399998664856, 3.3269999027252197, -1.3632999658584595, -0.9976000189781189, 2.468100070953369, -0.13750000298023224, -2.0306999683380127, 5.218500137329102, 0.07159999758005142, -1.042799949645996, 4.29640007019043, 1.378100037574768, -1.8193999528884888, 3.9038000106811523, 2.4270999431610107, 0.23819999396800995, 5.036200046539307, 1.2714999914169312, 0.9818999767303467, 3.248300075531006, -0.17829999327659607, 1.7359000444412231, 2.25600004196167, 1.3353999853134155, 1.5776000022888184, -0.7404000163078308, -1.1712000370025635, 2.187299966812134 ]
[ 2, 20, 1, 2, 23, 1, 3, 18, 1, 3, 17, 1, 3, 19, 1, 4, 16, 1, 4, 12, 1, 5, 6, 1, 5, 52, 2, 5, 25, 1, 6, 7, 2, 6, 26, 1, 7, 8, 1, 7, 27, 1, 8, 28, 1, 8, 9, 2, 9, 29, 1, 9, 10, 1, 10, 30, 1, 10, 11, 2, 11, 52, 1, 11, 31, 1, 12, 17, 1, 12, 1, 1, 12, 13, 1, 13, 14, 2, 13, 32, 1, 14, 15, 1, 14, 33, 1, 15, 16, 2, 15, 34, 1, 16, 35, 1, 17, 36, 1, 17, 37, 1, 18, 40, 1, 18, 39, 1, 18, 38, 1, 19, 41, 1, 19, 42, 1, 19, 43, 1, 20, 45, 1, 20, 44, 1, 20, 21, 1, 21, 47, 1, 21, 46, 1, 21, 22, 1, 22, 48, 1, 22, 49, 1, 22, 23, 1, 23, 51, 1, 23, 50, 1, 24, 52, 1 ]
17.1544
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-191.966104
kJ/mol
MOPAC_758/PM7_reference
Lu(Cp)(C8) (LAWREG)
758
0
1
C1=CC=CC=CC=C1.CC1=C[C](C([C]1C)(C)[Lu])C
3.1.0
C1=CC=CC=CC=C1.CC1=C[C-](C)C(C)([Lu])[C-]1C
2024.03.5
CC1=C[C](C)C(C)([C]1C)[Lu].C1=CC=CC=CC=C1
20240905
[ "PULAY", "PM7" ]
Lu(Cp)(C8) (LAWREG) H=3.5 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]
[ 71, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Lu", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.563199996948242, 0, 0, -1.8193000555038452, 0, -1.878600001335144, 2.467099905014038, -0.993399977684021, -2.3815999031066895, 1.4117000102996826, -1.990399956703186, -0.22519999742507935, 0.8260999917984009, -3.2167000770568848, -0.8216999769210815, -0.6320000290870667, 2.2158000469207764, -1.2144999504089355, -1.0472999811172485, 1.231600046157837, -2.04229998588562, -2.3965001106262207, -0.6338000297546387, -0.8345000147819519, -2.509200096130371, -0.37439998984336853, 0.5999000072479248, -0.7573999762535095, 1.3668999671936035, -3.1201999187469482, -1.9515999555587769, -0.5080000162124634, -2.872499942779541, -2.933199882507324, -1.5858999490737915, -1.0979000329971313, 2.6331000328063965, 0.025800000876188278, -2.760999917984009, 1.6700999736785889, -1.4563000202178955, -2.9804999828338623, 3.3989999294281006, -1.5786000490188599, -2.5316998958587646, 0.11919999867677689, -3.704900026321411, -0.13339999318122864, 1.6446000337600708, -3.9346001148223877, -1.044700026512146, 0.2922999858856201, -2.998300075531006, -1.7590999603271484, 2.101900100708008, -0.3837999999523163, 1.2939000129699707, 1.3948999643325806, -1.6202000379562378, 1.1648000478744507, -0.7677000164985657, 2.48799991607666, 0.21629999577999115, -1.3497999906539917, 1.8560999631881714, 1.2587000131607056, -2.0957000255584717, 0.6104000210762024, 1.42739999294281, 2.3815999031066895, 0.35440000891685486, 2.549999952316284, 0.7797999978065491, -2.3984999656677246, 2.2690999507904053, -0.27070000767707825, 3.464099884033203, 0.47209998965263367, -1.2618000507354736, 2.390399932861328, 2.243799924850464, -2.389699935913086, 0.47839999198913574, 2.504499912261963, 2.482800006866455, 1.434399962425232, 2.3629000186920166, 1.5856000185012817, 0.21140000224113464, 3.2948999404907227, 3.3345999717712402, -0.01730000041425228, 2.983599901199341, -0.12349999696016312, -2.9344000816345215, 1.940500020980835, 1.5168999433517456, -3.1470999717712402, 2.632999897003174, 0.498199999332428, -1.750499963760376, 3.113800048828125, 3.2193000316619873, 0.8289999961853027, -0.2126999944448471, -0.04859999939799309, 3.0388998985290527, -1.711300015449524, -3.0922999382019043, -1.1970000267028809, 1.0973000526428223, 2.1303000450134277, -0.9810000061988831, -0.9370999932289124 ]
[ 2, 39, 2, 2, 36, 1, 2, 20, 1, 3, 12, 1, 3, 8, 1, 3, 9, 2, 4, 15, 1, 4, 14, 1, 4, 16, 1, 4, 39, 1, 5, 39, 1, 5, 6, 1, 5, 21, 1, 6, 19, 1, 6, 18, 1, 6, 17, 1, 7, 8, 2, 7, 37, 1, 7, 22, 1, 8, 11, 1, 9, 13, 1, 9, 10, 1, 10, 38, 1, 10, 24, 2, 20, 21, 1, 20, 25, 1, 21, 1, 1, 21, 26, 1, 22, 27, 1, 22, 23, 2, 23, 24, 1, 23, 28, 1, 24, 29, 1, 25, 30, 1, 25, 32, 1, 25, 31, 1, 26, 33, 1, 26, 34, 1, 26, 35, 1 ]
14.644
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
3.192392
kJ/mol
MOPAC_759/PM7_reference
Lu(Cp)2CO (BTHFLU)
759
0
1
[CH]1C=CC=C1.[Lu]C1C=CC=C1.C[C](C)C.COC
3.1.0
COC.C[C-](C)C.[Lu]C1C=CC=C1.c1cc[cH-]c1
2024.03.5
C[C](C)C.COC.C1=C[CH]C=C1.C1=CC(C=C1)[Lu]
20240905
[ "PULAY", "PM7" ]
Lu(Cp)2CO (BTHFLU) H=-43.5 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]
[ 71, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]
[ "Lu", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]
[ 0, 0, 0, 2.574399948120117, 0, 0, -0.13899999856948853, 0, -2.1881000995635986, -1.648300051689148, 1.7723000049591064, 0.7114999890327454, -0.5896999835968018, 1.7591999769210815, 1.6765999794006348, 0.5662999749183655, 2.319000005722046, 1.0520999431610107, 2.9902000427246094, 1.298699975013733, -0.6248000264167786, 2.9935998916625977, -0.17239999771118164, 1.4220999479293823, -1.3639999628067017, -0.640500009059906, -2.6124000549316406, -0.31459999084472656, -2.5625, 0.16940000653266907, -1.5334999561309814, -1.951799988746643, 0.5853000283241272, -1.2969000339508057, -1.2791999578475952, 1.8172999620437622, 0.06729999929666519, -1.4838999509811401, 2.17549991607666, 0.6611999869346619, -2.293800115585327, 1.1753000020980835, 2.699199914932251, -1.1644999980926514, -0.9316999912261963, 0.31290000677108765, 0.9433000087738037, -3.158600091934204, 0.83160001039505, 3.2402000427246094, -0.9556999802589417, -1.7211999893188477, 2.547600030899048, -1.3705999851226807, -2.6807000637054443, 1.5010000467300415, 0.9023000001907349, -0.703000009059906, 1.5575000047683716, 2.732300043106079, 1.4711999893188477, 2.5875000953674316, 1.5710999965667725, 2.426500082015991, 1.5470000505447388, -1.5371999740600586, 4.063000202178955, 1.264799952507019, -0.9126999974250793, 2.8592000007629395, 2.161400079727173, 0.05649999901652336, 2.447499990463257, 0.5126000046730042, 2.0987000465393066, 2.8008999824523926, -1.1852999925613403, 1.8193000555038452, 4.07450008392334, 0.0502999983727932, 1.549299955368042, -2.214600086212158, 0.013700000010430813, -2.3473000526428223, -1.4416999816894531, -1.5872999429702759, -2.047300100326538, -1.3006000518798828, -0.8504999876022339, -3.694999933242798, -0.2045000046491623, -3.268399953842163, -0.6337000131607056, -2.4990999698638916, -2.059000015258789, 0.10899999737739563, -2.050600051879883, -0.800000011920929, 2.427999973297119, 0.5113999843597412, -1.2079999446868896, 3.117300033569336, 1.6154999732971191, -2.7860000133514404, 1.2546000480651855, 2.127700090408325, -1.0427000522613525, -1.8705999851226807, 2.3708999156951904, -2.1285998821258545, -0.4941999912261963, 3.7611000537872314, -1.3109999895095825, -1.2373000383377075, -0.4156000018119812, 1.7696000337600708, -3.226099967956543, 0.4602000117301941, 0.42750000953674316, -4.1230998039245605, 1.2700999975204468, 1.3270000219345093, -2.7781999111175537, 0.23109999299049377, 2.6552000045776367, -0.2865999937057495, -1.1368999481201172, 2.3160998821258545, -0.49709999561309814 ]
[ 1, 5, 1, 2, 15, 1, 2, 7, 1, 2, 8, 1, 3, 16, 1, 3, 9, 1, 4, 43, 2, 4, 19, 1, 4, 5, 1, 5, 6, 1, 5, 20, 1, 6, 42, 2, 6, 21, 1, 7, 22, 1, 7, 23, 1, 7, 24, 1, 8, 27, 1, 8, 26, 1, 8, 25, 1, 9, 30, 1, 9, 28, 1, 9, 29, 1, 10, 31, 1, 10, 11, 2, 10, 14, 1, 11, 32, 1, 11, 12, 1, 12, 13, 2, 12, 33, 1, 13, 14, 1, 13, 34, 1, 14, 35, 1, 15, 36, 1, 15, 38, 1, 15, 37, 1, 16, 40, 1, 16, 39, 1, 16, 41, 1, 17, 42, 1, 18, 43, 1, 42, 43, 1 ]
-182.004
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-184.652472
kJ/mol
MOPAC_760/PM7_reference
Lu(Cp)2N2Cl (BIVBIR)a
760
0
1
CN(CCC1([CH]C=C[CH]1)[Lu]C1(C=CC=C1)CCN(C)C)C.[Cl]
3.1.0
CN(C)CCC1([Lu]C2(CCN(C)C)[CH-]C=C[CH-]2)C=CC=C1.[Cl-]
2024.03.5
CN(C)CCC1(C=CC=C1)[Lu]C2(CCN(C)C)[CH]C=C[CH]2.[Cl]
20240905
[ "PULAY", "PM7" ]
Lu(Cp)2N2Cl (BIVBIR)a H=-76.5 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 ]
[ 71, 17, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]
[ "Lu", "Cl", "C", "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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]
[ 0, 0, 0, 2.5355000495910645, 0, 0, 0.07580000162124634, 0, -2.641200065612793, 0.6668000221252441, -2.456399917602539, 0.20329999923706055, 0.07079999893903732, -0.017500000074505806, 2.642199993133545, -0.9090999960899353, -1.0268000364303589, 2.428499937057495, -2.0127999782562256, -0.45509999990463257, 1.7461999654769897, -1.7503000497817993, 0.9401999711990356, 1.5678999423980713, -0.4553999900817871, 1.207900047302246, 2.132699966430664, 0.19539999961853027, 2.533400058746338, 2.2743000984191895, 1.2281999588012695, 2.77839994430542, 1.157099962234497, 1.7035000324249268, 2.738600015640259, -1.229699969291687, -0.49970000982284546, 3.359499931335449, -0.4537999927997589, -0.8962000012397766, 1.0182000398635864, -2.4337000846862793, -2.0058000087738037, 0.45829999446868896, -1.7509000301361084, -1.7551000118255615, -0.9384999871253967, -1.5669000148773193, -0.4616999924182892, -1.2188999652862549, -2.128000020980835, 0.1793999969959259, -2.550299882888794, -2.259500026702881, 1.2237000465393066, -2.7825000286102295, -1.1507999897003174, 1.7122000455856323, -2.7367000579833984, 1.233299970626831, -0.4966000020503998, -3.3575000762939453, 0.4717000126838684, 0.9814000129699707, -0.11860000342130661, 3.2095000743865967, -0.8748000264167786, -2.0155999660491943, 2.8492000102996826, -2.947700023651123, -0.9422000050544739, 1.5292999744415283, -2.47379994392395, 1.6741000413894653, 1.2488000392913818, 0.711899995803833, 2.5905001163482666, 3.2627999782562256, 1.5823999643325806, 3.8382999897003174, 1.1929999589920044, 2.127700090408325, 2.1396000385284424, 1.3393000364303589, 1.4091999530792236, 2.269700050354004, -2.1854000091552734, 2.675600051879883, 2.288100004196167, -0.9526000022888184, 1.8581000566482544, 3.8213999271392822, -1.3873000144958496, -1.3587000370025635, 3.0708999633789062, 0.17560000717639923, -0.8324999809265137, 3.2711000442504883, -1.5024000406265259, -0.2587999999523163, 4.420000076293945, -0.24889999628067017, 0.9896000027656555, 0.09229999780654907, -3.2051000595092773, -0.8531000018119812, 2.0046000480651855, -2.859800100326538, -2.937700033187866, 0.9532999992370605, -1.5388000011444092, -2.484600067138672, -1.6655999422073364, -1.2461999654769897, -0.592199981212616, -3.350800037384033, -2.2467000484466553, 1.5850000381469727, -3.840100049972534, -1.1842999458312988, 2.1178998947143555, -2.1389999389648438, -1.3432999849319458, 1.4259999990463257, -2.261199951171875, 2.188199996948242, 2.6839001178741455, -2.2908999919891357, 0.9469000101089478, 1.864799976348877, -3.8187999725341797, 1.3970999717712402, -0.28780001401901245, -4.407400131225586, 0.19259999692440033, -1.3833999633789062, -3.0190000534057617, -0.09109999984502792, -0.7720999717712402, -3.324399948120117, 1.5405000448226929, -0.5720000267028809, 3.3382999897003174, 2.282900094985962, 0.6833999752998352, -2.624000072479248, -3.253200054168701, 0.6635000109672546, 2.455699920654297, -0.19470000267028809 ]
[ 3, 35, 1, 3, 14, 1, 3, 17, 1, 4, 19, 1, 4, 21, 1, 4, 20, 1, 5, 9, 1, 5, 6, 2, 5, 22, 1, 6, 7, 1, 6, 23, 1, 7, 24, 1, 7, 8, 2, 8, 25, 1, 8, 9, 1, 9, 1, 1, 9, 10, 1, 10, 11, 1, 10, 48, 1, 10, 26, 1, 11, 50, 1, 11, 27, 1, 11, 28, 1, 12, 29, 1, 12, 31, 1, 12, 30, 1, 12, 50, 1, 13, 33, 1, 13, 34, 1, 13, 50, 1, 13, 32, 1, 14, 36, 1, 14, 15, 2, 15, 16, 1, 15, 37, 1, 16, 17, 1, 16, 38, 1, 17, 18, 1, 17, 1, 1, 18, 49, 1, 18, 39, 1, 18, 19, 1, 19, 41, 1, 19, 40, 1, 20, 43, 1, 20, 44, 1, 20, 42, 1, 21, 46, 1, 21, 45, 1, 21, 47, 1 ]
-320.076
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-122.432208
kJ/mol
MOPAC_761/PM7_reference
Lu(Cp)2O2Cl (AXOMUV)
761
0
1
Cl[Lu](C12C=CC=CC2=CC=C1CC1CCCO1)C12C=CC=CC2=CC=C1CC1CCCO1
3.1.0
Cl[Lu](C12C=CC=CC1=CC=C2CC1CCCO1)C12C=CC=CC1=CC=C2CC1CCCO1
2024.03.5
C1CC(CC2=CC=C3C=CC=CC23[Lu](C45C=CC=CC4=CC=C5CC6CCCO6)Cl)OC1
20240905
[ "PULAY", "PM7" ]
Lu(Cp)2O2Cl (AXOMUV) H=-129.6 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, 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 ]
[ 71, 17, 8, 6, 6, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 8 ]
[ "Lu", "Cl", "O", "C", "C", "C", "H", "C", "H", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "C", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "C", "H", "C", "H", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "C", "H", "H", "C", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "O" ]
[ 0, 0, 0, 2.5090999603271484, 0, 0, 0.460099995136261, 0, -2.1533000469207764, -0.019700000062584877, 2.4381000995635986, -0.12839999794960022, -0.944100022315979, 2.0188000202178955, -1.160599946975708, -2.1466000080108643, 1.6062999963760376, -0.5231999754905701, -3.0539000034332275, 1.317199945449829, -1.0369000434875488, -2.0188000202178955, 1.7694000005722046, 0.880299985408783, -2.8083999156951904, 1.6583000421524048, 1.5987000465393066, -0.7160999774932861, 2.2936999797821045, 1.1469999551773071, -0.07810000330209732, 2.73580002784729, 2.3269999027252197, -0.6269999742507935, 2.691699981689453, 3.265700101852417, 1.201799988746643, 3.2327001094818115, 2.251499891281128, 1.7028000354766846, 3.593100070953369, 3.149600028991699, 1.8996000289916992, 3.30649995803833, 1.0181000232696533, 2.9247000217437744, 3.6786999702453613, 1.0170999765396118, 1.3044999837875366, 2.933300018310547, -0.16429999470710754, 1.8178999423980713, 3.0139000415802, -1.1229000091552734, -0.6712999939918518, 2.0578999519348145, -2.615600109100342, 0.22380000352859497, 2.689199924468994, -2.818000078201294, -1.5247000455856323, 2.5243000984191895, -3.1617000102996826, -0.4505999982357025, 0.6237999796867371, -3.099400043487549, -1.3904000520706177, 0.025599999353289604, -3.023200035095215, 0.18889999389648438, 0.5117999911308289, -4.492599964141846, -0.5615000128746033, 0.2395000010728836, -5.255000114440918, 0.630299985408783, 1.4740999937057495, -4.81220006942749, 1.2646000385284424, -0.5641000270843506, -4.325500011444092, 2.136399984359741, -0.3961000144481659, -4.981400012969971, 0.873199999332428, -1.5694999694824219, -4.566500186920166, 1.642199993133545, -0.45840001106262207, -2.8452999591827393, 1.9140000343322754, -1.4220999479293823, -2.377000093460083, 2.4303998947143555, 0.2955999970436096, -2.6526999473571777, -0.616100013256073, -2.125999927520752, 1.2282999753952026, 0.5609999895095825, -2.615799903869629, 0.5936999917030334, 1.4457000494003296, -2.962599992752075, 1.1100000143051147, 0.34709998965263367, -2.6972999572753906, -0.8022000193595886, 1.014299988746643, -3.1428000926971436, -1.5160000324249268, -0.9725000262260437, -2.2291998863220215, -1.0773999691009521, -1.7460999488830566, -2.172499895095825, -2.255500078201294, -1.3021999597549438, -2.521899938583374, -3.1868999004364014, -3.0434999465942383, -1.7202999591827393, -2.1879000663757324, -3.656399965286255, -1.680299997329712, -3.0880000591278076, -3.6298000812530518, -1.3291000127792358, -0.9571999907493591, -4.66540002822876, -0.9884999990463257, -0.958299994468689, -2.930299997329712, -1.3980000019073486, 0.22519999742507935, -3.382499933242798, -1.1410000324249268, 1.1825000047683716, -1.590499997138977, -1.8515000343322754, 0.19760000705718994, -0.809499979019165, -1.9292000532150269, 2.6821000576019287, -1.8309999704360962, -2.2525999546051025, 2.9872000217437744, -0.0877000018954277, -2.563199996948242, 3.245699882507324, -0.6036999821662903, -0.44209998846054077, 3.0183000564575195, -1.4989999532699585, 0.16769999265670776, 2.7504000663757324, -0.14669999480247498, -0.19249999523162842, 4.467599868774414, -0.7879999876022339, 0.5649999976158142, 4.953800201416016, -0.23190000653266907, -1.1095999479293823, 5.078000068664551, 1.3056000471115112, 0.28850001096725464, 4.366700172424316, 1.9788000583648682, -0.2799000144004822, 5.031799793243408, 1.3945000171661377, 1.3519999980926514, 4.658699989318848, 1.6863000392913818, 0.09790000319480896, 2.8952999114990234, 2.2486000061035156, 0.9513000249862671, 2.4677999019622803, 2.21560001373291, -0.8514999747276306, 2.69320011138916, 0.4487999975681305, 0.05139999836683273, 2.155600070953369 ]
[ 1, 2, 1, 3, 22, 1, 3, 30, 1, 4, 5, 1, 4, 17, 1, 4, 1, 1, 4, 10, 1, 5, 19, 1, 5, 6, 2, 6, 7, 1, 6, 8, 1, 8, 10, 2, 8, 9, 1, 10, 11, 1, 11, 13, 2, 11, 12, 1, 13, 15, 1, 13, 14, 1, 15, 17, 2, 15, 16, 1, 17, 18, 1, 19, 21, 1, 19, 22, 1, 19, 20, 1, 22, 24, 1, 22, 23, 1, 24, 25, 1, 24, 26, 1, 24, 27, 1, 27, 28, 1, 27, 29, 1, 27, 30, 1, 30, 32, 1, 30, 31, 1, 33, 47, 1, 33, 34, 2, 33, 48, 1, 34, 36, 1, 34, 35, 1, 36, 37, 1, 36, 38, 2, 38, 39, 1, 38, 47, 1, 39, 40, 1, 39, 41, 2, 41, 42, 1, 41, 43, 1, 43, 44, 1, 43, 45, 2, 45, 47, 1, 45, 46, 1, 47, 1, 1, 48, 49, 1, 48, 51, 1, 48, 50, 1, 51, 62, 1, 51, 52, 1, 51, 53, 1, 53, 56, 1, 53, 54, 1, 53, 55, 1, 56, 59, 1, 56, 58, 1, 56, 57, 1, 59, 62, 1, 59, 60, 1, 59, 61, 1 ]
-542.2464
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-609.014672
kJ/mol
MOPAC_762/PM7_reference
Lu(III)(Cp)2BrN2 (HAFWIU)
762
0
1
Br[Lu](C1C=CC=C1)C1C=CC=C1.NCc1ccccc1.NCc1ccccc1
3.1.0
Br[Lu](C1C=CC=C1)C1C=CC=C1.NCc1ccccc1.NCc1ccccc1
2024.03.5
C(C1=CC=CC=C1)N.C(C1=CC=CC=C1)N.C1=CC(C=C1)[Lu](C2C=CC=C2)Br
20240905
[ "PULAY", "PM7" ]
Lu(III)(Cp)2BrN2 (HAFWIU) H=-21.9 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, 55, 56 ]
[ 71, 35, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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, 6 ]
[ "Lu", "Br", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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", "C" ]
[ 0, 0, 0, 2.261199951171875, 0, 0, 0.670199990272522, 0, -2.6135001182556152, -1.6917999982833862, 1.8410999774932861, -0.7523999810218811, -0.17919999361038208, -0.06360000371932983, -4.9303998947143555, 0.07720000296831131, 1.0757999420166016, -5.6930999755859375, 0.44749999046325684, 0.9433000087738037, -7.03000020980835, 0.5597000122070312, -0.3230000138282776, -7.601900100708008, 0.2964000105857849, -1.4594999551773071, -6.838799953460693, -0.07490000128746033, -1.3320000171661377, -5.501999855041504, -1.781599998474121, 1.8014999628067017, 0.6715999841690063, -0.42989999055862427, 2.4165000915527344, -1.0944000482559204, 0.2549000084400177, 2.7274999618530273, 0.11100000143051147, -0.5767999887466431, 2.35260009765625, 1.201200008392334, 0.6722000241279602, -0.0031999999191612005, 2.615299940109253, -1.777400016784668, -1.8029999732971191, -0.6664000153541565, -1.683899998664856, -1.8415000438690186, 0.7576000094413757, -0.4212000072002411, -2.4172000885009766, 1.096500039100647, 0.2596000134944916, -2.730600118637085, -0.1103999987244606, -0.574999988079071, -2.3566999435424805, -1.1986000537872314, -0.5447999835014343, -0.0803999975323677, 3.4769999980926514, -0.1818999946117401, 0.08259999752044678, 4.930099964141846, 0.15060000121593475, -1.0384000539779663, 5.691199779510498, -0.1597999930381775, 1.3543000221252441, 5.502900123596191, 0.5133000016212463, -0.8835999965667725, 7.027400016784668, 0.20350000262260437, 1.5042999982833862, 6.839799880981445, 0.5418999791145325, 0.38670000433921814, 7.60099983215332, -0.016699999570846558, 2.0666000843048096, -5.251399993896484, 0.6474999785423279, 1.8306000232696533, -7.628799915313721, 0.8507999777793884, -0.42419999837875366, -8.646200180053711, 0.3781000077724457, -2.4482998847961426, -7.287899971008301, -0.2890999913215637, -2.221100091934204, -4.910799980163574, -2.658799886703491, 1.5324000120162964, 1.2345999479293823, -2.4939000606536865, 1.614300012588501, -1.433500051498413, -0.11429999768733978, 2.7054998874664307, -2.0792999267578125, 1.1875, 3.25570011138916, 0.18459999561309814, -0.39649999141693115, 2.5947999954223633, 2.2311999797821045, 1.1778000593185425, 0.8702999949455261, 2.8020999431610107, -2.657099962234497, -1.5364999771118164, -1.2269999980926514, -2.4842000007629395, -1.6136000156402588, 1.440600037574768, -0.10300000011920929, -2.704699993133545, 2.080899953842163, 1.1926000118255615, -3.2576000690460205, -0.18619999289512634, -0.39809998869895935, -2.6006999015808105, -2.228800058364868, -1.271399974822998, 0.7005000114440918, 3.1459999084472656, -1.059000015258789, -1.052899956703186, 3.286900043487549, 0.12129999697208405, -2.032599925994873, 5.248300075531006, -0.4316999912261963, 2.2283999919891357, 4.912700176239014, 0.7720999717712402, -1.7563999891281128, 7.624899864196777, 0.2207999974489212, 2.495800018310547, 7.28980016708374, 0.8259999752044678, 0.5055999755859375, 8.645299911499023, 1.2999999523162842, 0.7785000205039978, -2.8340001106262207, 1.1859999895095825, -0.8651999831199646, -2.8097000122070312, -1.0750000476837158, 1.0348999500274658, -3.270900011062622, -1.2623000144958496, -0.7235999703407288, -3.1582000255584717, 1.3108999729156494, -0.7716000080108643, 2.844399929046631, -0.5467000007629395, 0.0731000006198883, -3.475600004196167 ]
[ 1, 4, 1, 1, 2, 1, 1, 17, 1, 3, 56, 1, 3, 51, 1, 3, 52, 1, 4, 34, 1, 4, 12, 1, 4, 11, 1, 5, 6, 2, 5, 10, 1, 5, 56, 1, 6, 7, 1, 6, 28, 1, 7, 29, 1, 7, 8, 2, 8, 30, 1, 8, 9, 1, 9, 31, 1, 9, 10, 2, 10, 32, 1, 11, 14, 2, 11, 33, 1, 12, 35, 1, 12, 13, 2, 13, 36, 1, 13, 14, 1, 14, 37, 1, 15, 38, 1, 15, 55, 1, 15, 21, 1, 16, 39, 1, 16, 20, 2, 16, 17, 1, 17, 18, 1, 17, 40, 1, 18, 19, 2, 18, 41, 1, 19, 20, 1, 19, 42, 1, 20, 43, 1, 21, 44, 1, 21, 45, 1, 21, 22, 1, 22, 24, 2, 22, 23, 1, 23, 46, 1, 23, 25, 2, 24, 47, 1, 24, 26, 1, 25, 27, 1, 25, 48, 1, 26, 49, 1, 26, 27, 2, 27, 50, 1, 53, 56, 1, 54, 56, 1 ]
-91.6296
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
53.124248
kJ/mol
MOPAC_763/PM7_reference
Lu(III)(Cp)2CN (PAGGUZ)
763
0
1
[CH]1C=CC=C1.C[N]1(C)CCC[Lu]1C1C=CC=C1
3.1.0
C[N+]1(C)CCC[Lu]1C1C=CC=C1.c1cc[cH-]c1
2024.03.5
C[N]1(C)CCC[Lu]1C2C=CC=C2.C1=C[CH]C=C1
20240905
[ "PULAY", "PM7" ]
Lu(III)(Cp)2CN (PAGGUZ) H=11.8 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 ]
[ 71, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Lu", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.2523000240325928, 0, 0, 0.30300000309944153, 0, -2.446000099182129, -1.3710999488830566, -1.7781000137329102, 1.271299958229065, -2.0250000953674316, -1.6030999422073364, 0.015200000256299973, -1.1704000234603882, -2.1268999576568604, -0.9969000220298767, 0.015399999916553497, -2.612600088119507, -0.37279999256134033, -0.07360000163316727, 2.4965999126434326, 0.8600999712944031, -1.2289999723434448, 1.823699951171875, 1.3407000303268433, -2.058000087738037, 1.5120999813079834, 0.22179999947547913, -1.4039000272750854, 1.9936000108718872, -0.9509999752044678, -0.17640000581741333, 2.598099946975708, -0.5580999851226807, 1.7157000303268433, 0.5012000203132629, -2.4137001037597656, 2.612600088119507, -0.28049999475479126, -1.4313000440597534, 2.8250999450683594, 1.3073999881744385, 0.4519999921321869, 2.783099889755249, -1.072100043296814, 0.902999997138977, 0.5440999865531921, -2.774399995803833, 1.7967000007629395, -1.7962000370025635, -1.562999963760376, 2.2430999279022217, -3.049499988555908, -1.2936999797821045, -0.12349999696016312, -1.4565000534057617, -2.2883999347686768, -2.023200035095215, 0.7706999778747559, -3.2074999809265137, -0.8499000072479248, 0.666100025177002, 2.973900079727173, 1.4781999588012695, -1.4839999675750732, 1.6649999618530273, 2.3808000087738037, -3.0697999000549316, 1.1394000053405762, 0.2727999985218048, -1.8517999649047852, 2.0464999675750732, -1.929900050163269, 0.4526999890804291, 3.196500062942505, -1.1892999410629272, -0.4447000026702881, 0.6793000102043152, -2.893899917602539, 0.17249999940395355, -1.0484000444412231, -2.767899990081787, 1.7473000288009644, 1.5957000255584717, -2.1833999156951904, 2.1602001190185547, 0.41019999980926514, -3.4463999271392822, 3.689500093460083, -0.016499999910593033, -1.6145999431610107, 2.5114998817443848, -1.379699945449829, -1.6274000406265259, 2.468899965286255, 2.142899990081787, -0.17960000038146973, 3.935800075531006, 1.2984999418258667, 0.43369999527931213, 2.489000082015991, 1.523300051689148, 1.4900000095367432, 2.456399917602539, -2.078000068664551, 0.5737000107765198, 2.382200002670288, -0.9282000064849854, 1.9315999746322632, 3.8929998874664307, -1.0577000379562378, 0.9466999769210815, -0.11900000274181366, -2.4047999382019043, 1.0321999788284302 ]
[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 2, 14, 1, 2, 15, 1, 2, 16, 1, 3, 27, 1, 3, 28, 1, 3, 13, 1, 4, 5, 2, 4, 39, 1, 4, 18, 1, 5, 6, 1, 5, 19, 1, 6, 20, 1, 6, 7, 2, 7, 21, 1, 7, 39, 1, 8, 12, 1, 8, 9, 2, 8, 22, 1, 9, 10, 1, 9, 23, 1, 10, 11, 1, 10, 24, 1, 11, 25, 1, 11, 12, 2, 12, 26, 1, 13, 30, 1, 13, 29, 1, 13, 14, 1, 14, 32, 1, 14, 31, 1, 15, 33, 1, 15, 34, 1, 15, 35, 1, 16, 36, 1, 16, 38, 1, 16, 37, 1, 17, 39, 1 ]
49.3712
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
159.247224
kJ/mol
MOPAC_764/PM7_reference
Lu(III)(Cp)2N2(-) (TABCOO)
764
-1
1
C1=C[CH]C([CH]1)[Lu-](N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)C1[CH]C=C[CH]1
3.1.0
C1=C[CH-]C([Lu](C2[CH-]C=C[CH-]2)(N(c2ccccc2)c2ccccc2)N(c2ccccc2)c2ccccc2)[CH-]1
2024.03.5
C1=CC=C(C=C1)N(C2=CC=CC=C2)[Lu](C3[CH]C=C[CH]3)(C4[CH]C=C[CH]4)N(C5=CC=CC=C5)C6=CC=CC=C6
20240905
[ "CHARGE=-1", "PULAY", "PM7" ]
Lu(III)(Cp)2N2(-) (TABCOO) H=61.8 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 ]
[ 71, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]
[ "Lu", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]
[ 0, 0, 0, 2.161600112915039, 0, 0, 0.003599999938160181, 0, -2.161799907684326, -1.5716999769210815, -1.3918999433517456, 1.8134000301361084, -2.3336000442504883, -1.455399990081787, 0.6283000111579895, -1.5808000564575195, -2.188199996948242, -0.34290000796318054, -1.7892999649047852, 1.4345999956130981, 1.583299994468689, -1.557800054550171, 2.0462000370025635, 0.31450000405311584, -0.21439999341964722, 2.5543999671936035, 0.3138999938964844, 0.3774000108242035, 2.2021000385284424, 1.551300048828125, -0.5946999788284302, 1.496999979019165, 2.329200029373169, 2.6651999950408936, 1.2759000062942505, -0.18850000202655792, 3.464600086212158, 1.9693000316619873, 0.7527999877929688, 3.9137001037597656, 3.2534000873565674, 0.4700999855995178, 3.6236000061035156, 3.862799882888794, -0.7462999820709229, 2.9154000282287598, 3.1487998962402344, -1.7177000045776367, 2.4605000019073486, 1.8667999505996704, -1.46589994430542, 2.3893001079559326, -0.7753999829292297, 1.1430000066757202, 2.7430999279022217, -2.1298999786376953, 0.890999972820282, 2.949899911880493, -2.9990999698638916, 1.948099970817566, 2.8303000926971436, -2.5571000576019287, 3.268899917602539, 2.506500005722046, -1.2280999422073364, 3.5236001014709473, 2.2948999404907227, -0.3319000005722046, 2.480299949645996, -1.1405999660491943, 0.7731000185012817, -2.390399932861328, -0.8870999813079834, 2.123500108718872, -2.759700059890747, -1.9426000118255615, 2.9941000938415527, -2.967099905014038, -3.2641000747680664, 2.558000087738037, -2.8336000442504883, -3.520400047302246, 1.2325999736785889, -2.496999979019165, -2.4786999225616455, 0.33480000495910645, -2.2843000888824463, 0.18469999730587006, -1.288699984550476, -2.635999917984009, 1.4672000408172607, -1.8711999654769897, -2.4368999004364014, 1.7145999670028687, -3.1649999618530273, -2.859800100326538, 0.7329000234603882, -3.900700092315674, -3.5306999683380127, -0.4885999858379364, -3.3010001182556152, -3.8194000720977783, -0.765999972820282, -2.004499912261963, -3.403599977493286, 0.3939000070095062, -3.2160000801086426, -0.195700004696846, 2.835200071334839, -2.458199977874756, -0.1437000036239624, 0.4049000144004822, -2.2909998893737793, 2.336699962615967, 3.2112998962402344, -4.036900043487549, 1.745300054550171, -1.895400047302246, -1.0038000345230103, 2.7623000144958496, 2.991499900817871, -3.2471001148223877, 4.088399887084961, -3.34089994430542, -1.107300043106079, 0.5012000203132629, 2.4158999919891357, -0.8738999962806702, 4.550000190734863, -1.951799988746643, -2.5436999797821045, -1.2899999618530273, 2.028700113296509, 0.7008000016212463, 2.6949000358581543, -2.7390999794006348, 1.0651999711990356, 1.9250999689102173, 0.14800000190734863, 2.4470999240875244, -2.863100051879883, -2.3238000869750977, 2.3001999855041504, -0.40549999475479126, -1.7382999658584595, 4.028600215911865, -3.2402000427246094, 0.2176000028848648, 3.200500011444092, -0.4375999867916107, -4.082499980926514, 3.2490999698638916, -2.9948999881744385, 1.333400011062622, 2.552799940109253, 1.9048999547958374, -4.5472002029418945, 0.8822000026702881, -2.3965001106262207, -0.46000000834465027, 1.1670000553131104, 3.3415000438690186, -2.696199893951416, -0.6947000026702881, -2.0081000328063965, 3.725800037384033, 1.493899941444397, 1.691100001335144, 2.2574000358581543, -1.27839994430542, -1.969099998474121, 4.502900123596191, 3.783799886703491, 1.2161999940872192, 2.69320011138916, -3.6070001125335693, -2.6770999431610107, 3.9570000171661377, 4.871500015258789, -0.9488000273704529, 0.9314000010490417, -4.918799877166748, -3.836899995803833, 2.7284998893737793, 3.5982000827789307, -2.692199945449829, -1.242799997329712, -3.8487000465393066, -4.381999969482422, 1.9622999429702759, 1.2903000116348267, -2.2490999698638916, -1.707800030708313, -1.5367000102996826, -3.6661999225616455, -0.3427000045776367, -2.5552000999450684, 0.23899999260902405, -0.3188999891281128, -2.0329999923706055, 1.5757999420166016 ]
[ 1, 3, 1, 1, 2, 1, 1, 66, 1, 1, 9, 1, 2, 12, 1, 2, 18, 1, 3, 30, 1, 3, 24, 1, 4, 5, 2, 4, 67, 1, 4, 40, 1, 5, 6, 1, 5, 42, 1, 6, 44, 1, 6, 66, 1, 7, 8, 1, 7, 46, 1, 7, 11, 2, 8, 48, 1, 8, 9, 1, 9, 50, 1, 9, 10, 1, 10, 52, 1, 10, 11, 1, 11, 54, 1, 12, 17, 2, 12, 13, 1, 13, 14, 2, 13, 56, 1, 14, 15, 1, 14, 58, 1, 15, 16, 2, 15, 60, 1, 16, 62, 1, 16, 17, 1, 17, 64, 1, 18, 19, 2, 18, 23, 1, 19, 37, 1, 19, 20, 1, 20, 39, 1, 20, 21, 2, 21, 22, 1, 21, 41, 1, 22, 23, 2, 22, 43, 1, 23, 45, 1, 24, 25, 2, 24, 29, 1, 25, 26, 1, 25, 47, 1, 26, 49, 1, 26, 27, 2, 27, 51, 1, 27, 28, 1, 28, 53, 1, 28, 29, 2, 29, 55, 1, 30, 35, 2, 30, 31, 1, 31, 32, 2, 31, 57, 1, 32, 33, 1, 32, 59, 1, 33, 61, 1, 33, 34, 2, 34, 63, 1, 34, 35, 1, 35, 65, 1, 38, 67, 1, 66, 36, 1, 66, 67, 1 ]
258.5712
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
231.057216
kJ/mol
MOPAC_765/PM7_reference
Lu(III)(Cp)2NO (JENNEV)
765
0
1
C1CCCO1.Cc1ccc(n1[Lu](C1C=CC=C1)C1C=CC=C1)C
3.1.0
C1CCOC1.Cc1ccc(C)n1[Lu](C1C=CC=C1)C1C=CC=C1
2024.03.5
CC1=CC=C(C)N1[Lu](C2C=CC=C2)C3C=CC=C3.C1CCOC1
20240905
[ "PULAY", "PM7" ]
Lu(III)(Cp)2NO (JENNEV) H=-38.9 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 ]
[ 71, 8, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]
[ "Lu", "O", "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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C" ]
[ 0, 0, 0, 2.2497000694274902, 0, 0, -0.8267999887466431, 0, -1.9551000595092773, 0.5569000244140625, -2.6501998901367188, -0.3898000121116638, -0.7709000110626221, -2.4054999351501465, -0.7501999735832214, 0.3668999969959259, 2.2325000762939453, 1.2848999500274658, -1.017199993133545, 1.8633999824523926, 1.3157000541687012, -1.1477999687194824, 0.739799976348877, 2.1972999572753906, 0.1451999992132187, 0.4399999976158142, 2.7130000591278076, 1.0720000267028809, 1.3522000312805176, 2.1486001014709473, 0.3619000017642975, 0.5430999994277954, -2.479300022125244, 0.3100999891757965, 1.951200008392334, -2.4089999198913574, -0.9492999911308289, 2.2988998889923096, -1.8555999994277954, -1.643399953842163, 1.0990999937057495, -1.601099967956543, 1.364799976348877, -0.3483000099658966, -3.119999885559082, -3.0576999187469482, 0.8791000247001648, -1.2014000415802002, 3.177799940109253, -0.8895000219345093, 0.6491000056266785, 4.5954999923706055, -0.32690000534057617, 0.48649999499320984, 4.441699981689453, 0.7645999789237976, -0.5758000016212463, 2.9695000648498535, 1.169100046157837, -0.46050000190734863, -2.563999891281128, -1.8844000101089478, 0.515999972820282, -0.8794999718666077, -2.086199998855591, 2.5973000526428223, 1.5211000442504883, -2.829699993133545, 1.638700008392334, 1.3339999914169312, -3.0434999465942383, -1.0268000364303589, -1.218500018119812, -2.537400007247925, -1.7329000234603882, 0.7617999911308289, 3.1092000007629395, 0.7935000061988831, -1.8295999765396118, 2.46560001373291, 0.9273999929428101, -2.0810999870300293, 0.3228999972343445, 2.5436999797821045, 0.35920000076293945, -0.2612999975681305, 3.499500036239624, 2.1094000339508057, 1.436400055885315, 2.420099973678589, 1.0401999950408936, 2.634999990463257, -2.795099973678589, -1.3345999717712402, 3.292099952697754, -1.7231999635696411, 1.7488000392913818, 0.11999999731779099, -4.04610013961792, 0.9053000211715698, -1.3150999546051025, -3.398200035095215, 2.2193000316619873, -0.571399986743927, -2.462899923324585, -3.3320999145507812, -0.18860000371932983, -1.2559000253677368, -3.728100061416626, 1.430899977684021, -1.8918999433517456, -3.261699914932251, 1.225000023841858, -0.1754000037908554, 2.8513998985290527, -0.9495000243186951, 1.7038999795913696, 3.0404999256134033, -1.861799955368042, 0.14149999618530273, 4.9695000648498535, 0.08810000121593475, 1.4412000179290771, 5.311100006103516, -1.1096999645233154, 0.17980000376701355, 4.67080020904541, 0.38089999556541443, -1.5871000289916992, 5.11299991607666, 1.6240999698638916, -0.39890000224113464, 2.5085999965667725, 1.4579999446868896, -1.4214999675750732, 2.794100046157837, 1.968000054359436, 0.28630000352859497, -1.4833999872207642, -1.9555000066757202, 0.4296000003814697, -0.574400007724762, -2.144200086593628, 1.5602999925613403, 0.6632999777793884, -2.5232999324798584, 1.0634000301361084 ]
[ 1, 3, 1, 1, 47, 1, 1, 7, 1, 2, 20, 1, 2, 17, 1, 3, 11, 1, 3, 14, 1, 4, 24, 1, 4, 5, 2, 4, 49, 1, 5, 25, 1, 5, 47, 1, 6, 26, 1, 6, 7, 1, 6, 10, 2, 7, 27, 1, 7, 8, 1, 8, 28, 1, 8, 9, 2, 9, 10, 1, 9, 29, 1, 10, 30, 1, 11, 15, 1, 11, 12, 2, 12, 31, 1, 12, 13, 1, 13, 32, 1, 13, 14, 2, 14, 16, 1, 15, 33, 1, 15, 34, 1, 15, 35, 1, 16, 37, 1, 16, 36, 1, 16, 38, 1, 17, 40, 1, 17, 18, 1, 17, 39, 1, 18, 19, 1, 18, 42, 1, 18, 41, 1, 19, 43, 1, 19, 20, 1, 19, 44, 1, 20, 45, 1, 20, 46, 1, 22, 48, 1, 23, 49, 1, 47, 21, 1, 47, 48, 1, 48, 49, 2 ]
-162.7576
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-144.762216
kJ/mol
MOPAC_766/PM7_reference
Lu(III)(Cp)2OCl (FATGIQ10)
766
0
1
C1CCCO1.Cl[Lu](C1C=CC=C1)C1C=CC=C1
3.1.0
C1CCOC1.Cl[Lu](C1C=CC=C1)C1C=CC=C1
2024.03.5
C1CCOC1.C1=CC(C=C1)[Lu](C2C=CC=C2)Cl
20240905
[ "PULAY", "PM7" ]
Lu(III)(Cp)2OCl (FATGIQ10) H=-111.5 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, 28, 29, 30, 31, 32, 33, 34, 35 ]
[ 71, 17, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Lu", "Cl", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.483099937438965, 0, 0, -0.13740000128746033, 0, -2.1266000270843506, 0.4016999900341034, -2.5218000411987305, 0.4474000036716461, -0.9743000268936157, 0.28540000319480896, -4.336100101470947, 0.5238000154495239, -0.031599998474121094, -4.4309000968933105, 1.0282000303268433, 0.008500000461935997, -2.984499931335449, -0.1111999973654747, -1.9348000288009644, 1.6502000093460083, -1.4701000452041626, -1.551200032234192, 1.4035999774932861, -1.78410005569458, -1.8825000524520874, 0.04639999940991402, -0.6258999705314636, -2.490299940109253, -0.5376999974250793, -1.8341000080108643, 1.7950999736785889, 0.2703999876976013, -0.8517000079154968, 2.406399965286255, -0.574999988079071, 0.34299999475479126, 2.571199893951416, 0.18279999494552612, 0.11089999973773956, 2.063499927520752, 1.5016000270843506, -1.2415000200271606, 1.5949000120162964, 1.5602999925613403, 1.3621000051498413, -3.009700059890747, 0.3499000072479248, 0.37950000166893005, -1.9490000009536743, 2.6133999824523926, -2.180000066757202, -1.2278000116348267, 2.1512999534606934, -2.7672998905181885, -1.8479000329971313, -0.3919999897480011, -0.583299994468689, -2.964099884033203, -1.5032000541687012, -2.8801000118255615, 1.6763999462127686, 0.038600001484155655, -1.0282000303268433, 2.7994000911712646, -1.561400055885315, 1.2347999811172485, 3.0906999111175537, -0.13770000636577606, 0.7815999984741211, 2.1760001182556152, 2.3427000045776367, -1.770300030708313, 1.3063000440597534, 2.4570000171661377, -1.7134000062942505, -1.1266000270843506, -2.788800001144409, -2.0590999126434326, 0.6195999979972839, -2.4228999614715576, -1.5672999620437622, -0.2838999927043915, -5.07450008392334, -1.1691999435424805, 1.357100009918213, -4.533599853515625, 0.6956999897956848, -1.0269999504089355, -4.8831000328063965, 1.0591000318527222, 0.6980000138282776, -5.066699981689453, 1.629699945449829, -0.8773999810218811, -2.697200059890747, 1.5765999555587769, 0.9383999705314636, -2.729300022125244, -1.3495999574661255, -0.08489999920129776, -2.899899959564209 ]
[ 1, 2, 1, 1, 16, 1, 1, 8, 1, 3, 7, 1, 3, 35, 1, 4, 11, 2, 4, 17, 1, 4, 8, 1, 5, 29, 1, 5, 30, 1, 5, 6, 1, 5, 35, 1, 6, 32, 1, 6, 31, 1, 6, 7, 1, 7, 34, 1, 7, 33, 1, 8, 9, 1, 8, 18, 1, 9, 10, 2, 9, 19, 1, 10, 11, 1, 10, 20, 1, 11, 21, 1, 12, 13, 2, 12, 22, 1, 12, 16, 1, 13, 23, 1, 13, 14, 1, 14, 24, 1, 14, 15, 2, 15, 16, 1, 15, 25, 1, 16, 26, 1, 27, 35, 1, 28, 35, 1 ]
-466.516
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-238.768328
kJ/mol
MOPAC_767/PM7_reference
Lu(III)(Cp)3O (DEYYOV)
767
0
1
C1CCCO1.C1=CC(C=C1)[Lu](C1C=CC=C1)C1C=CC=C1
3.1.0
C1=CC([Lu](C2C=CC=C2)C2C=CC=C2)C=C1.C1CCOC1
2024.03.5
C1CCOC1.C1=CC(C=C1)[Lu](C2C=CC=C2)C3C=CC=C3
20240905
[ "PULAY", "GNORM=2", "PM7" ]
Lu(III)(Cp)3O (DEYYOV) H=-33.1 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, 40, 41, 42, 43, 44 ]
[ 71, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]
[ "Lu", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]
[ 0, 0, 0, 2.2251999378204346, 0, 0, -1.0441999435424805, 0, -2.380199909210205, 0.33070001006126404, 0.2232999950647354, -2.670300006866455, 1.0541000366210938, -0.9517999887466431, -2.312000036239624, -0.957099974155426, -2.286099910736084, 0.9373000264167786, 0.38960000872612, -2.280600070953369, 1.373900055885315, 0.5504000186920166, -1.2039999961853027, 2.309299945831299, -0.7127000093460083, -0.579800009727478, 2.4718000888824463, -1.6435999870300293, -1.2036999464035034, 1.5822999477386475, -1.4780000448226929, 1.8982000350952148, 1.0013999938964844, -1.3580000400543213, 2.1489999294281006, -0.4068000018596649, -0.014700000174343586, 2.5571999549865723, -0.6632999777793884, 0.6959999799728394, 2.535399913787842, 0.5715000033378601, -0.21240000426769257, 2.1503000259399414, 1.5989999771118164, 3.0583999156951904, -1.1335999965667725, 0.33009999990463257, 4.458899974822998, -0.888700008392334, -0.24539999663829803, 4.291900157928467, 0.3366999924182892, -1.148300051689148, 3.049499988555908, 1.030500054359436, -0.5867000222206116, 0.3483000099658966, -2.944700002670288, -1.598099946975708, -2.1073999404907227, -1.8524999618530273, -1.698099970817566, -1.8652000427246094, 0.6306999921798706, -2.691200017929077, 0.7297999858856201, 1.0753999948501587, -3.192500114440918, 2.095900058746338, -1.1301000118255615, -2.516400098800659, -1.4257999658584595, -3.055500030517578, 0.3409000039100647, 1.1141999959945679, -3.049999952316284, 1.1721999645233154, 1.4193999767303467, -1.023900032043457, 2.9202001094818115, -0.9632999897003174, 0.155799999833107, 3.2227001190185547, -2.7125000953674316, -1.047700047492981, 1.5773999691009521, -2.4052999019622803, 1.7279000282287598, 1.529099941253662, -2.184999942779541, 2.2286999225616455, -1.0983999967575073, 0.3513999879360199, 2.944499969482422, -1.6003999710083008, 1.680400013923645, 2.936000108718872, 0.7414000034332275, -0.0010999999940395355, 2.1682000160217285, 2.656100034713745, 3.03629994392395, -1.2057000398635864, 1.4337999820709229, 2.559499979019165, -2.0120999813079834, -0.12309999763965607, 5.191199779510498, -0.6998999714851379, 0.5618000030517578, 4.8267998695373535, -1.767899990081787, -0.8044999837875366, 4.1417999267578125, 0.04349999874830246, -2.204699993133545, 5.174799919128418, 1.000499963760376, -1.1268999576568604, 3.2764999866485596, 1.7375999689102173, 0.2361000031232834, 2.430500030517578, 1.5236999988555908, -1.3588000535964966, 0.1306000053882599, -1.913699984550476, -1.826200008392334, -1.1742000579833984, -1.3241000175476074, -1.8402999639511108 ]
[ 1, 44, 1, 1, 12, 1, 1, 10, 1, 2, 19, 1, 2, 16, 1, 3, 22, 1, 3, 4, 2, 3, 44, 1, 4, 23, 1, 4, 5, 1, 5, 24, 1, 5, 43, 2, 6, 25, 1, 6, 7, 2, 6, 10, 1, 7, 26, 1, 7, 8, 1, 8, 9, 2, 8, 27, 1, 9, 10, 1, 9, 28, 1, 10, 29, 1, 11, 12, 1, 11, 30, 1, 11, 15, 2, 12, 31, 1, 12, 13, 1, 13, 32, 1, 13, 14, 2, 14, 33, 1, 14, 15, 1, 15, 34, 1, 16, 17, 1, 16, 36, 1, 16, 35, 1, 17, 18, 1, 17, 38, 1, 17, 37, 1, 18, 39, 1, 18, 40, 1, 18, 19, 1, 19, 42, 1, 19, 41, 1, 20, 43, 1, 43, 44, 1, 44, 21, 1 ]
-138.4904
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-19.869816
kJ/mol
MOPAC_768/PM7_reference
Lu(III)(Cp)C3(-) (CUTGUT)
768
-1
1
C[Lu-]C1(C)[C](C)C(=C([C]1C)C)C.CC
3.1.0
CC.C[Lu]C1(C)[C-](C)C(C)=C(C)[C-]1C
2024.03.5
CC.CC1=C(C)[C](C)C(C)([C]1C)[Lu]C
20240905
[ "PULAY", "CHARGE=-1", "PM7" ]
Lu(III)(Cp)C3(-) (CUTGUT) H=-40.8 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 ]
[ 71, 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, 6, 6 ]
[ "Lu", "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", "C", "C" ]
[ 0, 0, 0, 3.6807000637054443, 0, 0, 3.031899929046631, 0, -1.3823000192642212, -1.7813999652862549, -1.2568999528884888, -1.146399974822998, -1.9003000259399414, -1.4947999715805054, 0.2655999958515167, -0.7763000130653381, -2.2855000495910645, 0.6693000197410583, 1.2541999816894531, -3.3666999340057373, -0.5091999769210815, -0.11010000109672546, -1.9564000368118286, -3.004199981689453, -2.7049999237060547, -0.46059998869895935, -1.9948999881744385, -2.9695000648498535, -0.9789999723434448, 1.1605000495910645, -0.4681999981403351, -2.7551000118255615, 2.043299913406372, 0.6417999863624573, 2.1303000450134277, 0.5454000234603882, 1.885699987411499, -3.160900115966797, 0.36809998750686646, 0.9829999804496765, -4.438700199127197, -0.5002999901771545, 1.8539999723434448, -3.1642000675201416, -1.4086999893188477, -0.5916000008583069, -1.1785000562667847, -3.6159000396728516, 0.9765999913215637, -1.7897000312805176, -3.0536999702453613, -0.33730000257492065, -2.944999933242798, -3.443000078201294, -3.413100004196167, 0.11860000342130661, -1.382099986076355, -2.150099992752075, 0.25929999351501465, -2.6201999187469482, -3.2778000831604004, -1.138100028038025, -2.654599905014038, -2.5564000606536865, -0.6535999774932861, 2.13070011138916, -3.716099977493286, -1.7747999429702759, 1.3393000364303589, -3.475800037384033, -0.10540000349283218, 0.7193999886512756, -1.111299991607666, -2.2597999572753906, 2.786900043487549, 0.5773000121116638, -2.5332000255584717, 2.3124001026153564, -0.6251000165939331, -3.8475000858306885, 2.1057000160217285, 3.9412999153137207, 1.020300030708313, 0.31130000948905945, 3.012700080871582, -0.39890000224113464, 0.7724000215530396, 4.585700035095215, -0.6216999888420105, 0.006899999920278788, 3.787600040435791, 0.04050000011920929, -2.17930006980896, 2.418299913406372, -0.899399995803833, -1.5469000339508057, 2.3668999671936035, 0.8651000261306763, -1.5276999473571777, 1.6541999578475952, 1.923200011253357, 0.8115000128746033, 0.42089998722076416, 2.527100086212158, -0.4251999855041504, -0.09950000047683716, 2.194200038909912, 1.3202999830245972, 0.021199999377131462, -2.5439000129699707, -0.4860000014305115, -0.5963000059127808, -1.912500023841858, -1.6030999422073364 ]
[ 1, 12, 1, 2, 3, 1, 2, 30, 1, 2, 28, 1, 2, 29, 1, 3, 31, 1, 3, 32, 1, 3, 33, 1, 4, 9, 1, 4, 38, 1, 4, 5, 1, 5, 1, 1, 5, 6, 1, 5, 10, 1, 6, 37, 1, 6, 11, 1, 7, 15, 1, 7, 14, 1, 7, 37, 1, 7, 13, 1, 8, 16, 1, 8, 18, 1, 8, 17, 1, 8, 38, 1, 9, 21, 1, 9, 20, 1, 9, 19, 1, 10, 24, 1, 10, 23, 1, 10, 22, 1, 11, 27, 1, 11, 26, 1, 11, 25, 1, 12, 35, 1, 12, 34, 1, 12, 36, 1, 37, 38, 2 ]
-170.7072
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-291.859171
kJ/mol
MOPAC_769/PM7_reference
Lu(III)(H2O)9(3+) (BUVVUJ)
769
3
1
O.O.O.O.O.O.O.O.O.[Lu+3]
3.1.0
O.O.O.O.O.O.O.O.O.[Lu]
2024.03.5
O.O.O.O.O.O.O.O.O.[Lu]
20240905
[ "CHARGE=3", "PM7" ]
Lu(III)(H2O)9(3+) (BUVVUJ) H=34.0 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 ]
[ 71, 8, 1, 8, 1, 1, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Lu", "O", "H", "O", "H", "H", "O", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.2772998809814453, 0, 0, 2.8915998935699463, 0, 0.7741000056266785, 0.722100019454956, 2.012200117111206, 0.8521000146865845, 0.1624000072479248, 2.7718000411987305, 1.1497000455856323, 1.5759999752044678, 2.466900110244751, 0.6420999765396118, -1.6993000507354736, -0.708899974822998, -1.3127000331878662, -1.749899983406067, 0.7203999757766724, 1.2660000324249268, 0.7635999917984009, 0.19760000705718994, -2.1559998989105225, -1.0681999921798706, 1.7510000467300415, -1.0353000164031982, 0.717199981212616, -0.2476000040769577, 2.172300100326538, 0.802299976348877, -2.012500047683716, -0.7807000279426575, -1.0865000486373901, -1.7517000436782837, 0.9775000214576721, 2.8722000122070312, 0.2815000116825104, -0.7391999959945679, -2.4261999130249023, -1.2872999906539917, -0.9488999843597412, -1.492799997329712, -1.176200032234192, -2.1663999557495117, -1.729099988937378, 1.044700026512146, 2.2007999420166016, -2.5048999786376953, 1.2454999685287476, 0.8892999887466431, 1.184000015258789, -0.5202000141143799, -2.6919000148773193, 0.7121000289916992, 0.9341999888420105, -2.810499906539917, -1.7977999448776245, 1.6049000024795532, -1.694200038909912, -0.7384999990463257, 2.643399953842163, -1.2963999509811401, 1.0109000205993652, 0.5099999904632568, 2.7395999431610107, 1.0199999809265137, -1.020300030708313, 2.7070000171661377, 1.7426999807357788, -2.3024001121520996, -0.6577000021934509, 0.35019999742507935, -2.8742001056671143, -0.953000009059906, -1.7926000356674194, -1.5503000020980835, 1.6538000106811523, -0.66839998960495, -2.5557000637054443, 1.378600001335144 ]
[ 2, 14, 1, 2, 3, 1, 4, 6, 1, 4, 5, 1, 7, 16, 1, 7, 15, 1, 8, 18, 1, 8, 17, 1, 9, 20, 1, 9, 19, 1, 10, 21, 1, 10, 22, 1, 11, 24, 1, 11, 23, 1, 12, 26, 1, 12, 25, 1, 13, 28, 1, 13, 27, 1 ]
142.256
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
18.907496
kJ/mol
MOPAC_770/PM7_reference
Lu(III)C3N3 (CILCUV)
770
0
1
CN(Cc1ccccc1[Lu]12(c3ccccc3C[N]2(C)C)c2ccccc2C[N]1(C)C)C
3.1.0
CN(C)Cc1ccccc1[Lu]12(c3ccccc3C[N+]1(C)C)c1ccccc1C[N+]2(C)C
2024.03.5
CN(C)CC1=CC=CC=C1[Lu]23(C4=C(C[N]2(C)C)C=CC=C4)C5=CC=CC=C5C[N]3(C)C
20240905
[ "PULAY", "PM7" ]
Lu(III)C3N3 (CILCUV) H=100.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 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 ]
[ 71, 7, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]
[ "Lu", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]
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421.3288
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
482.66624
kJ/mol
MOPAC_771/PM7_reference
Lu(III)C4(-) (FAZDIT)
771
-1
1
CC([Lu-](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C
3.1.0
CC(C)(C)[Lu](C(C)(C)C)(C(C)(C)C)C(C)(C)C
2024.03.5
CC(C)(C)[Lu](C(C)(C)C)(C(C)(C)C)C(C)(C)C
20240905
[ "CHARGE=-1", "KING", "PM7" ]
Lu(III)C4(-) (FAZDIT) H=-59.8 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 ]
[ 71, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Lu", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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[ 1, 6, 1, 1, 14, 1, 1, 2, 1, 1, 10, 1, 2, 4, 1, 2, 3, 1, 2, 5, 1, 3, 18, 1, 3, 19, 1, 3, 20, 1, 4, 21, 1, 4, 23, 1, 4, 22, 1, 5, 26, 1, 5, 25, 1, 5, 24, 1, 6, 9, 1, 6, 8, 1, 6, 7, 1, 7, 29, 1, 7, 27, 1, 7, 28, 1, 8, 31, 1, 8, 30, 1, 8, 32, 1, 9, 34, 1, 9, 35, 1, 9, 33, 1, 10, 13, 1, 10, 11, 1, 10, 12, 1, 11, 38, 1, 11, 36, 1, 11, 37, 1, 12, 39, 1, 12, 41, 1, 12, 40, 1, 13, 43, 1, 13, 42, 1, 13, 44, 1, 14, 17, 1, 14, 15, 1, 14, 16, 1, 15, 45, 1, 15, 47, 1, 15, 46, 1, 16, 48, 1, 16, 49, 1, 16, 50, 1, 17, 52, 1, 17, 53, 1, 17, 51, 1 ]
-250.2032
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-150.360408
kJ/mol
MOPAC_772/PM7_reference
Lu(III)N5OI(+) (ESECIO)
772
1
1
CC([O+][Lu](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)N1[CH]C=CC=C1)C.[I]
3.1.0
CC(C)O[Lu](N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1.I
2024.03.5
CC(C)O[Lu](N1C=CC=C[CH]1)(N2C=CC=C[CH]2)(N3C=CC=C[CH]3)(N4C=CC=C[CH]4)N5C=CC=C[CH]5.[I]
20240905
[ "PULAY", "CHARGE=1", "PM7" ]
Lu(III)N5OI(+) (ESECIO) H=86.4 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, 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 ]
[ 8, 71, 53, 7, 7, 7, 7, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]
[ "O", "Lu", "I", "N", "N", "N", "N", "N", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H" ]
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[ 1, 59, 1, 1, 2, 1, 2, 8, 1, 2, 7, 1, 2, 4, 1, 2, 6, 1, 2, 5, 1, 4, 9, 1, 4, 17, 1, 5, 19, 1, 5, 27, 1, 6, 37, 1, 6, 29, 1, 7, 39, 1, 7, 47, 1, 8, 49, 1, 8, 57, 1, 9, 10, 1, 9, 11, 1, 11, 12, 1, 11, 13, 2, 13, 15, 1, 13, 14, 1, 15, 17, 2, 15, 16, 1, 17, 18, 1, 19, 20, 1, 19, 21, 1, 21, 22, 1, 21, 23, 2, 23, 25, 1, 23, 24, 1, 25, 27, 2, 25, 26, 1, 27, 28, 1, 29, 30, 1, 29, 31, 1, 31, 33, 2, 31, 32, 1, 33, 35, 1, 33, 34, 1, 35, 37, 2, 35, 36, 1, 37, 38, 1, 39, 40, 1, 39, 41, 1, 41, 42, 1, 41, 43, 2, 43, 45, 1, 43, 44, 1, 45, 47, 2, 45, 46, 1, 47, 48, 1, 49, 51, 1, 49, 50, 1, 51, 52, 1, 51, 53, 2, 53, 54, 1, 53, 55, 1, 55, 56, 1, 55, 57, 2, 57, 58, 1, 59, 65, 1, 59, 60, 1, 59, 61, 1, 61, 64, 1, 61, 63, 1, 61, 62, 1, 65, 67, 1, 65, 66, 1, 65, 68, 1 ]
361.4976
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
391.89436
kJ/mol
MOPAC_773/PM7_reference
Lu(III)N6(3-) (PUKRUI)
773
-3
1
S=C=N[Lu-3](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S
3.1.0
S=C=N[Lu](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S
2024.03.5
C(=N[Lu](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S)=S
20240905
[ "CHARGE=-3", "PULAY", "PM7" ]
Lu(III)N6(3-) (PUKRUI) H=4.0 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]
[ 71, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16 ]
[ "Lu", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S" ]
[ 0, 0, 0, 2.1401000022888184, 0, 0, 3.3159000873565674, 0, 0.003100000089034438, 4.961100101470947, -0.00019999999494757503, 0.007199999876320362, -0.0005000000237487257, 1.6166000366210938, 1.4021999835968018, 0.0007999999797903001, 2.5053999423980713, 2.1719000339508057, 0.0027000000700354576, 3.7492001056671143, 3.2488999366760254, -2.140000104904175, -0.014299999922513962, 0.010599999688565731, -3.315700054168701, -0.022600000724196434, 0.016899999231100082, -4.960899829864502, -0.03440000116825104, 0.02590000070631504, 0.003800000064074993, -1.6092000007629395, -1.4108999967575073, 0.01119999960064888, -2.488300085067749, -2.191699981689453, 0.019600000232458115, -3.7200000286102295, -3.2825000286102295, 0.006300000008195639, -1.405400037765503, 1.6140999794006348, 0.007300000172108412, -2.176500082015991, 2.501800060272217, 0.008999999612569809, -3.2548999786376953, 3.7444000244140625, -0.010200000368058681, 1.4047000408172607, -1.614400029182434, -0.020099999383091927, 2.176300048828125, -2.501499891281128, -0.03269999846816063, 3.2558000087738037, -3.743000030517578 ]
[ 1, 17, 1, 1, 11, 1, 1, 2, 1, 1, 8, 1, 1, 5, 1, 1, 14, 1, 2, 3, 2, 3, 4, 2, 5, 6, 2, 6, 7, 2, 8, 9, 2, 9, 10, 2, 11, 12, 2, 12, 13, 2, 14, 15, 2, 15, 16, 2, 17, 18, 2, 18, 19, 2 ]
16.736
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
106.658528
kJ/mol
MOPAC_774/PM7_reference
Lu(III)O4Cl3 (EWIQIK)
774
0
1
COCCOC.COCCOC.Cl[Lu]Cl.[Cl]
3.1.0
COCCOC.COCCOC.Cl[Lu]Cl.[Cl-]
2024.03.5
COCCOC.COCCOC.[Cl].Cl[Lu]Cl
20240905
[ "PULAY", "PM7" ]
Lu(III)O4Cl3 (EWIQIK) H=-397.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]
[ 71, 17, 17, 8, 6, 1, 1, 1, 8, 6, 1, 1, 6, 1, 1, 8, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 8, 6, 1, 1, 1, 17 ]
[ "Lu", "Cl", "Cl", "O", "C", "H", "H", "H", "O", "C", "H", "H", "C", "H", "H", "O", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H", "O", "C", "H", "H", "H", "Cl" ]
[ 0, 0, 0, 2.5048999786376953, 0, 0, 0.16899999976158142, 0, -2.471299886703491, 0.12489999830722809, 2.087899923324585, -0.46709999442100525, 1.5937999486923218, -2.013400077819824, 2.1431000232696533, 1.847499966621399, -1.024399995803833, 2.5557000637054443, 2.4893999099731445, -2.419800043106079, 1.6481000185012817, 1.1957999467849731, -2.6754000186920166, 2.922499895095825, 0.5638999938964844, -1.7682000398635864, 1.177899956703186, 0.26030001044273376, -2.9607999324798584, 0.429500013589859, 0.4189000129699707, -3.8619000911712646, 1.0613000392913818, 0.9474999904632568, -2.9858999252319336, -0.44940000772476196, -1.2070000171661377, -2.8276000022888184, 0.02459999918937683, -1.5202000141143799, -3.672800064086914, -0.6269999742507935, -1.8787000179290771, -2.7362000942230225, 0.9063000082969666, -1.2877000570297241, -1.5994000434875488, -0.7038999795913696, -2.4751999378204346, -1.535099983215332, -1.506700038909912, -2.4986000061035156, -0.5163000226020813, -1.9284000396728516, -3.3617000579833984, -1.6763999462127686, -0.8737999796867371, -2.3847999572753906, -2.27020001411438, -2.3185999393463135, -0.8776999711990356, 2.895900011062622, -1.093500018119812, -1.4368000030517578, 2.211899995803833, -1.7551000118255615, -0.3797000050544739, 3.6672000885009766, -1.6990000009536743, -1.5592000484466553, 3.301800012588501, -0.33399999141693115, 0.9873999953269958, 2.8269999027252197, 0.40209999680519104, 0.8985000252723694, 3.9195001125335693, 0.22040000557899475, 2.0185000896453857, 2.5011000633239746, 0.12039999663829803, 0.6205999851226807, 2.4702999591827393, 1.8451999425888062, 1.4569000005722046, 2.691499948501587, 2.5415000915527344, -0.31459999084472656, 2.9844000339508057, 2.1552000045776367, 0.38119998574256897, 1.0514999628067017, 1.8890000581741333, -0.1356000006198883, 0.6783999800682068, 3.174099922180176, -0.36899998784065247, -0.3950999975204468, 3.102099895477295, -1.0733000040054321, 1.218500018119812, 3.380000114440918, 0.6360999941825867, 0.8615000247955322, 3.9342000484466553, -2.3048999309539795, 0.625, 0.8393999934196472 ]
[ 1, 3, 1, 1, 2, 1, 4, 21, 1, 4, 25, 1, 5, 9, 1, 5, 7, 1, 5, 6, 1, 5, 8, 1, 9, 10, 1, 10, 12, 1, 10, 13, 1, 10, 11, 1, 13, 16, 1, 13, 14, 1, 13, 15, 1, 16, 17, 1, 17, 20, 1, 17, 18, 1, 17, 19, 1, 21, 22, 1, 21, 23, 1, 21, 24, 1, 25, 27, 1, 25, 26, 1, 25, 28, 1, 28, 31, 1, 28, 30, 1, 28, 29, 1, 31, 32, 1, 32, 33, 1, 32, 34, 1, 32, 35, 1 ]
-1,662.3032
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,635.864504
kJ/mol
MOPAC_775/PM7_reference
Lu(III)O4I2(+) (ESECEK)
775
1
1
CC(O)C.CC(O)C.CC(O)C.CC(O)C.I[Lu+]I
3.1.0
CC(C)O.CC(C)O.CC(C)O.CC(C)O.I[Lu]I
2024.03.5
CC(C)O.CC(C)O.CC(C)O.CC(C)O.I[Lu]I
20240905
[ "PULAY", "CHARGE=1", "PM7" ]
Lu(III)O4I2(+) (ESECEK) H=-246.5 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 ]
[ 71, 53, 53, 8, 1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8 ]
[ "Lu", "I", "I", "O", "H", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H", "O", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H", "O", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H", "O" ]
[ 0, 0, 0, 3.074399948120117, 0, 0, -1.7797000408172607, 0, -2.5178000926971436, 0.08940000087022781, 2.122299909591675, -0.47290000319480896, -0.7889000177383423, 2.6191000938415527, -0.44929999113082886, -0.2304999977350235, 1.8379000425338745, 2.154099941253662, 1.0753999948501587, 2.933500051498413, -1.1823999881744385, 1.9910999536514282, 2.8227999210357666, -0.5537999868392944, 0.5824999809265137, 4.373499870300293, -1.1986000537872314, 0.4147000014781952, 4.763299942016602, -0.18649999797344208, -0.34290000796318054, 4.496399879455566, -1.7785999774932861, 1.3329999446868896, 5.035299777984619, -1.6698999404907227, 1.239300012588501, 2.3552000522613525, -2.5736000537872314, 1.5124000310897827, 1.2939000129699707, -2.5736000537872314, 2.0457000732421875, 2.8794000148773193, -3.121999979019165, 0.32249999046325684, 2.45169997215271, -3.1749000549316406, -2.1902999877929688, 1.3560999631881714, 1.9984999895095825, -2.643399953842163, 0.35089999437332153, 1.8143999576568604, -2.295799970626831, 1.7759000062942505, 3.4583001136779785, -1.7618999481201172, 1.083299994468689, 4.123000144958496, -3.3485000133514404, 1.7932000160217285, 3.7894999980926514, -1.8948999643325806, 2.78439998626709, 3.636199951171875, -2.734299898147583, 2.4052999019622803, 1.0419000387191772, -2.7904000282287598, 2.035399913787842, 0.008700000122189522, -2.1331000328063965, 3.3239998817443848, 1.0530999898910522, -3.766900062561035, 2.69350004196167, 1.3193000555038452, 0.5249999761581421, -1.865399956703186, -1.003100037574768, 0.8564000129699707, -1.8385000228881836, -1.958799958229065, 0.4406999945640564, -3.2597999572753906, -0.6019999980926514, 0.42800000309944153, -3.204699993133545, 0.5113000273704529, 1.6790000200271606, -3.975800037384033, -1.1133999824523926, 2.602299928665161, -3.4911999702453613, -0.7599999904632568, 1.7245999574661255, -4.012499809265137, -2.2118000984191895, 1.7102999687194824, -5.020199775695801, -0.7595999836921692, -0.8579999804496765, -3.8025999069213867, -1.1763999462127686, -1.7217999696731567, -3.1912999153137207, -0.8901000022888184, -1.044600009918213, -4.83620023727417, -0.8424999713897705, -0.8456000089645386, -3.81820011138916, -2.279099941253662, -1.006500005722046, -1.4522000551223755, 1.2563999891281128, -1.7309999465942383, -2.0611000061035156, 0.9193000197410583, -0.7200999855995178, -1.7421000003814697, 2.6552000045776367, -1.3265000581741333, -0.9853000044822693, 3.2128000259399414, -1.1658999919891357, -3.16729998588562, 2.953200101852417, -2.232599973678589, -3.323899984359741, 2.7402000427246094, -1.0228999853134155, -3.4066998958587646, 4.022299766540527, -0.5914999842643738, -3.9126999378204346, 2.3868000507354736, 0.7678999900817871, -1.5369999408721924, 2.8673999309539795, 1.0652999877929688, -0.477400004863739, 2.833899974822998, 1.38100004196167, -2.0776000022888184, 2.128999948501587, 1.0786999464035034, -1.9086999893188477, 3.8636999130249023, -0.788100004196167, 1.1407999992370605, 1.6924999952316284 ]
[ 1, 3, 1, 1, 2, 1, 4, 7, 1, 4, 5, 1, 6, 51, 1, 7, 13, 1, 7, 9, 1, 7, 8, 1, 9, 11, 1, 9, 12, 1, 9, 10, 1, 13, 16, 1, 13, 15, 1, 13, 14, 1, 17, 23, 1, 17, 51, 1, 17, 18, 1, 17, 19, 1, 19, 22, 1, 19, 21, 1, 19, 20, 1, 23, 24, 1, 23, 25, 1, 23, 26, 1, 27, 28, 1, 27, 29, 1, 29, 35, 1, 29, 31, 1, 29, 30, 1, 31, 33, 1, 31, 32, 1, 31, 34, 1, 35, 38, 1, 35, 36, 1, 35, 37, 1, 39, 40, 1, 39, 41, 1, 41, 47, 1, 41, 43, 1, 41, 42, 1, 43, 46, 1, 43, 44, 1, 43, 45, 1, 47, 49, 1, 47, 48, 1, 47, 50, 1 ]
-1,031.356
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,145.491336
kJ/mol
MOPAC_776/PM7_reference
Lu(III)O6 (LUTMHP)a
776
0
1
C[C]1C=C(C)O[Lu]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C
3.1.0
CC1=C[C-](C)O[Lu]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3
2024.03.5
CC1=C[C](C)O[Lu]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C
20240905
[ "PULAY", "PM7" ]
Lu(III)O6 (LUTMHP)a H=-414.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]
[ 71, 8, 8, 1, 1, 6, 6, 6, 6, 6, 1, 8, 8, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 8, 8, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Lu", "O", "O", "H", "H", "C", "C", "C", "C", "C", "H", "O", "O", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "O", "O", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.1222000122070312, 0, 0, 0.5087000131607056, 0, -2.061199903488159, 3.6524999141693115, -1.3210999965667725, 1.440500020980835, 2.341099977493286, -2.5172998905181885, 1.503999948501587, 3.0485999584198, -2.004199981689453, 0.8234999775886536, 2.256500005722046, -1.2484999895095825, -0.2079000025987625, 1.7093000411987305, -1.8901000022888184, -1.3391000032424927, 0.7408999800682068, -1.2486000061035156, -2.1407999992370605, -0.07259999960660934, -2.005500078201294, -3.1545000076293945, 3.7032999992370605, -2.7588000297546387, 0.3650999963283539, -1.4644999504089355, 1.447700023651123, -0.5169000029563904, 0.13920000195503235, 1.4450000524520874, 1.549399971961975, 0.5407000184059143, -2.7263998985290527, -3.71370005607605, -0.8733000159263611, -2.5566999912261963, -2.625, -0.5665000081062317, -1.320099949836731, -3.860599994659424, -0.9254000186920166, 2.637399911880493, -2.4791998863220215, -0.6517000198364258, 2.271899938583374, -1.0461000204086304, 0.43479999899864197, 2.8238000869750977, -0.33399999141693115, 0.8528000116348267, 2.2713000774383545, 0.8952999711036682, 2.171999931335449, 2.6366000175476074, 1.5188000202178955, -0.23399999737739563, 2.065000057220459, -3.127700090408325, -0.7717999815940857, 3.710200071334839, -2.6635000705718994, -1.9488999843597412, 2.357599973678589, -2.773200035095215, -1.4625999927520752, -1.4464999437332153, -0.5221999883651733, 0.14640000462532043, -1.447100043296814, 1.5450999736785889, 2.9711999893188477, 2.0573999881744385, 1.0166000127792358, -2.358599901199341, -1.027899980545044, 0.27880001068115234, -0.8497999906539917, -1.0289000272750854, 2.2174999713897705, -3.669300079345703, -0.6385999917984009, -0.3481000065803528, -2.148200035095215, -0.9419999718666077, 1.6714999675750732, -0.564300000667572, -0.6406999826431274, 3.642400026321411, 2.1979000568389893, 2.363100051879883, 2.58489990234375, 2.393399953842163, 3.70770001411438, 1.4097000360488892, -3.7585999965667725, -1.0433000326156616, -1.3681000471115112, -3.7047998905181885, 0.4648999869823456, -0.43380001187324524, -4.526299953460693, -0.9718999862670898, 0.2540000081062317, 0.4032999873161316, -1.0441999435424805, 3.978800058364868, -1.357800006866455, -0.9768999814987183, 4.324699878692627, -0.49230000376701355, 0.462799996137619, 3.69950008392334, 1.9574999809265137, -2.930000066757202, -1.53410005569458, 1.0223000049591064, 3.617000102996826, -0.7886999845504761, -2.9844000339508057, -0.7005000114440918, 2.3222999572753906 ]
[ 1, 3, 1, 1, 25, 1, 1, 12, 1, 1, 2, 1, 1, 26, 1, 1, 13, 1, 2, 7, 1, 3, 9, 1, 4, 6, 1, 5, 6, 1, 6, 11, 1, 7, 8, 1, 7, 6, 1, 8, 9, 2, 8, 41, 1, 9, 10, 1, 10, 16, 1, 10, 14, 1, 10, 15, 1, 12, 18, 1, 13, 20, 1, 17, 22, 1, 17, 24, 1, 17, 23, 1, 17, 18, 1, 18, 19, 2, 19, 42, 1, 19, 20, 1, 20, 21, 1, 21, 27, 1, 21, 34, 1, 21, 33, 1, 25, 28, 1, 26, 29, 1, 28, 30, 1, 28, 31, 1, 29, 31, 2, 29, 32, 1, 30, 35, 1, 30, 36, 1, 30, 37, 1, 31, 43, 1, 32, 40, 1, 32, 38, 1, 32, 39, 1 ]
-1,733.4312
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,993.537928
kJ/mol
MOPAC_777/PM7_reference
Lu(III)O8(-) (OGEYEE)
777
-1
1
OCC(=O)O[Lu-](OC(=O)CO)OC(=O)CO.OCC(=O)[O]
3.1.0
O=C(CO)O[Lu](OC(=O)CO)OC(=O)CO.O=C([O-])CO
2024.03.5
C(C(=O)[O])O.C(C(=O)O[Lu](OC(=O)CO)OC(=O)CO)O
20240905
[ "CHARGE=-1", "PULAY", "PM7" ]
Lu(III)O8(-) (OGEYEE) H=-755.1 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 ]
[ 71, 8, 8, 6, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 8, 6, 8, 8, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 8, 8 ]
[ "Lu", "O", "O", "C", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "O", "C", "O", "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "O", "O" ]
[ 0, 0, 0, 2.3369998931884766, 0, 0, -3.1666998863220215, 0, -0.5375999808311462, 1.3882999420166016, -0.27390000224113464, 2.1298000812530518, 1.9213999509811401, -1.069700002670288, -2.3726999759674072, 0.6204000115394592, -1.9359999895095825, -0.808899998664856, -1.0973999500274658, -0.11349999904632568, -2.0299999713897705, 0.7967000007629395, -1.4155000448226929, -1.947700023651123, -0.48649999499320984, -1.1550999879837036, -2.7736001014709473, 2.715100049972534, -0.034299999475479126, 1.3739999532699585, 2.7053000926971436, -0.7857000231742859, -0.5246000289916992, -2.1149001121520996, -0.241799995303154, -1.8845000267028809, -0.2493000030517578, -0.7335000038146973, -3.769700050354004, -1.1227999925613403, -2.056999921798706, -2.811199903488159, 3.100100040435791, 0.9850000143051147, 1.593000054359436, 3.444200038909912, -0.8353999853134155, 1.5712000131607056, -2.4628000259399414, -0.39149999618530273, 0.414000004529953, -1.645400047302246, -1.3617000579833984, 0.3163999915122986, -2.475600004196167, 0.32339999079704285, 1.7822999954223633, -1.1333999633789062, 0.7800999879837036, 1.8532999753952026, 0.8615999817848206, 2.0460000038146973, 0.7893000245094299, 0.1923999935388565, 2.329200029373169, -0.2410999983549118, -1.0348999500274658, 2.0824999809265137, -0.35899999737739563, 0.9937999844551086, 2.551300048828125, -1.5468000173568726, 1.068600058555603, 1.1792999505996704, -1.9158999919891357, 1.9464999437332153, 0.9336000084877014, -2.325000047683716, 0.4032000005245209, 3.0764000415802, -2.3183000087738037, 1.9847999811172485, 2.989000082015991, -1.3555999994277954, -0.710099995136261, 0.6642000079154968, 2.7730000019073486, -3.119999885559082, 1.2259000539779663, 1.7527999877929688, -2.7153000831604004, -0.37560001015663147, 2.600600004196167, 0.6639000177383423, -1.2057000398635864, 1.6506999731063843, 1.0830999612808228, 0.4023999869823456, 3.1236000061035156 ]
[ 1, 6, 1, 1, 18, 1, 1, 32, 1, 2, 11, 1, 2, 10, 1, 3, 17, 2, 4, 10, 1, 4, 32, 1, 4, 33, 2, 5, 8, 2, 6, 8, 1, 7, 9, 1, 7, 12, 1, 8, 9, 1, 9, 13, 1, 9, 14, 1, 10, 16, 1, 10, 15, 1, 17, 18, 1, 17, 19, 1, 19, 30, 1, 19, 20, 1, 19, 31, 1, 20, 29, 1, 21, 22, 1, 22, 24, 1, 22, 23, 2, 24, 27, 1, 24, 25, 1, 24, 28, 1, 25, 26, 1 ]
-3,159.3384
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-3,383.333024
kJ/mol
MOPAC_778/PM7_reference
LuN3O6 (BAGBUH)
778
0
1
c1ccc(nc1)c1cccc(n1)c1ccccn1.[O]N1O[Lu]23(O1)(ON(O2)[O])O[C](C)C=C(O3)C
3.1.0
CC1=C[C-](C)O[Lu]23(O1)(ON([O-])O2)ON([O-])O3.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
2024.03.5
CC1=C[C](C)O[Lu]23(O1)(ON([O])O2)ON([O])O3.C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3
20240905
[ "PULAY", "PM7" ]
LuN3O6 (BAGBUH) H=-229.0 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 ]
[ 71, 8, 8, 7, 7, 8, 8, 8, 8, 7, 7, 7, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 6, 1, 6, 6, 1, 1, 1, 8, 8 ]
[ "Lu", "O", "O", "N", "N", "O", "O", "O", "O", "N", "N", "N", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "C", "H", "C", "H", "C", "H", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "H", "C", "C", "H", "C", "C", "H", "H", "H", "O", "O" ]
[ 0, 0, 0, 2.134399890899658, 0, 0, 0.34139999747276306, 0, -2.111799955368042, -1.965999960899353, -1.166200041770935, -0.8341000080108643, -1.6233999729156494, 0.21580000221729279, 1.5856000185012817, -1.3356000185012817, 1.5465999841690063, -0.7321000099182129, 0.014600000344216824, -1.7143000364303589, 1.3702000379562378, 0.5097000002861023, -2.1038999557495117, -0.7099999785423279, 1.982699990272522, -2.4697000980377197, 0.8508999943733215, 0.7063999772071838, 1.3264000415802002, 2.0069000720977783, -0.28839999437332153, 2.1482999324798584, -1.1686999797821045, 0.8687999844551086, -2.116300106048584, 0.49720001220703125, -2.885999917984009, -0.3199000060558319, -0.2655999958515167, -3.6807000637054443, 0.5526000261306763, -1.0022000074386597, -4.395899772644043, 1.2065999507904053, -0.507099986076355, -3.481600046157837, 0.5985999703407288, -2.3893001079559326, -4.057499885559082, 1.3042999505996704, -2.993799924850464, -2.5460000038146973, -0.23569999635219574, -2.9811999797821045, -2.359999895095825, -0.20800000429153442, -4.053400039672852, -1.8079999685287476, -1.1272000074386597, -2.1726999282836914, -1.1166000366210938, -1.878600001335144, -2.598099946975708, -2.7888998985290527, -0.36309999227523804, 1.2165000438690186, -3.6101999282836914, -1.0127999782562256, 2.1440999507904053, -4.552999973297119, -1.4567999839782715, 1.829800009727478, -3.1589999198913574, -1.0958000421524048, 3.462899923324585, -3.787600040435791, -1.572700023651123, 4.219799995422363, -1.8948999643325806, -0.6194000244140625, 3.817699909210205, -1.50409996509552, -0.737500011920929, 4.827000141143799, -1.1231000423431396, 0.00419999985024333, 2.8280999660491943, 0.32429999113082886, 0.33820000290870667, 2.870300054550171, 1.2348999977111816, -0.41370001435279846, 3.61680006980896, 0.8899000287055969, -1.2063000202178955, 4.27810001373291, 2.5978000164031982, -0.15219999849796295, 3.445499897003174, 3.3341000080108643, -0.7383999824523926, 4.000800132751465, 3.0020999908447266, 0.8416000008583069, 2.5664000511169434, 4.054800033569336, 1.07260000705719, 2.415600061416626, 2.024399995803833, 1.5635000467300415, 1.851099967956543, 2.286799907684326, 2.3970000743865967, 1.1728999614715576, 4.418099880218506, -0.2524999976158142, -0.4668000042438507, 4.494800090789795, -0.23559999465942383, 0.628600001335144, 4.993599891662598, 0.5900999903678894, -0.8733999729156494, 4.8790998458862305, -1.1883000135421753, -0.8159999847412109, 2.9762001037597656, -0.17759999632835388, -0.9150999784469604, 2.6695001125335693, -0.3082999885082245, -2.2736001014709473, 3.4874000549316406, -0.4722000062465668, -2.9702999591827393, 1.3674999475479126, -0.2669000029563904, -2.7822000980377197, 1.1229000091552734, -0.5397999882698059, -4.250100135803223, 0.07249999791383743, -0.3659999966621399, -4.518400192260742, 1.3775999546051025, -1.580899953842163, -4.492800235748291, 1.7418999671936035, 0.12129999697208405, -4.873899936676025, 0.7584999799728394, 2.0490000247955322, -0.4706999957561493, -0.3224000036716461, 2.7743000984191895, -2.2126998901367188 ]
[ 1, 3, 1, 1, 6, 1, 1, 8, 1, 1, 51, 1, 1, 2, 1, 1, 7, 1, 2, 43, 1, 3, 46, 1, 4, 20, 2, 4, 13, 1, 5, 22, 2, 5, 29, 1, 6, 11, 1, 7, 12, 1, 8, 12, 1, 9, 12, 1, 10, 37, 2, 10, 30, 1, 11, 52, 1, 11, 51, 1, 13, 14, 2, 13, 22, 1, 14, 16, 1, 14, 15, 1, 16, 17, 1, 16, 18, 2, 18, 19, 1, 18, 20, 1, 20, 21, 1, 22, 23, 1, 23, 24, 1, 23, 25, 2, 25, 27, 1, 25, 26, 1, 27, 29, 2, 27, 28, 1, 29, 30, 1, 30, 31, 2, 31, 33, 1, 31, 32, 1, 33, 35, 2, 33, 34, 1, 35, 37, 1, 35, 36, 1, 37, 38, 1, 39, 41, 1, 39, 42, 1, 39, 40, 1, 43, 44, 1, 43, 39, 1, 44, 45, 1, 44, 46, 2, 46, 47, 1, 47, 50, 1, 47, 48, 1, 47, 49, 1 ]
-958.136
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,153.436752
kJ/mol
MOPAC_779/PM7_reference
Lutetium, atom
779
0
2
[Lu]
3.1.0
[Lu]
2024.03.5
[Lu]
20240905
[ "OPEN(3,9)", "MECI", "PM7" ]
Lutetium, atom HR=CRC H=102.1
[ 1 ]
[ 71 ]
[ "Lu" ]
[ 0, 0, 0 ]
[]
427.1864
null
CRC
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
339.376792
kJ/mol
MOPAC_780/PM7_reference
Lutetium, cation
780
1
1
[Lu+]
3.1.0
[Lu]
2024.03.5
[Lu]
20240905
[ "OPEN(2,9)", "MECI", "CHARGE=1", "PM7" ]
Lutetium, cation HR=CRC H=223.8
[ 1 ]
[ 71 ]
[ "Lu" ]
[ 0, 0, 0 ]
[]
936.3792
null
CRC
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
943.127992
kJ/mol
MOPAC_781/PM7_reference
Magnesium, atom
781
0
1
[Mg]
3.1.0
[MgH4-2]
2024.03.5
[Mg]
20240905
[ "OPEN(2,4)", "PM7" ]
Magnesium, atom H=35.00 HR=CRC
[ 1 ]
[ 12 ]
[ "Mg" ]
[ 0, 0, 0 ]
[]
146.44
null
CRC
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
115.281752
kJ/mol
MOPAC_782/PM7_reference
Mn(CO)2CpS (CPCSMN)
782
0
1
[O][C][Mn]1([C][O])C2C=CC1[CH]2.O=S=O
3.1.0
O=[S+2]=O.[O-][C-2][Mn]1([C-2][O-])C2C=CC1[CH-]2
2024.03.5
C1=CC2[CH]C1[Mn]2([C][O])[C][O].O=S=O
20240905
[ "PM7" ]
Mn(CO)2CpS (CPCSMN) H=-125.0 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]
[ 25, 6, 16, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 6, 6 ]
[ "Mn", "C", "S", "C", "C", "C", "C", "O", "O", "O", "O", "H", "H", "H", "H", "H", "C", "C" ]
[ 0, 0, 0, 1.844599962234497, 0, 0, -0.10580000281333923, 0, -2.245500087738037, -0.9469000101089478, -0.28610000014305115, 1.9680999517440796, -0.04670000076293945, -1.3853000402450562, 1.7139999866485596, -0.498199999332428, -2.0769999027252197, 0.5162000060081482, -1.7037999629974365, -1.4119000434875488, 0.056299999356269836, -0.0340999998152256, 2.986599922180176, 0.1972000002861023, 2.9932000637054443, -0.007899999618530273, 0.06239999830722809, -1.0813000202178955, -0.8145999908447266, -2.911900043487549, 0.8019999861717224, 0.817300021648407, -2.9960999488830566, -2.8478000164031982, 0.33809998631477356, 0.9038000106811523, -0.9280999898910522, 0.3700000047683716, 2.827399969100952, 0.7738000154495239, -1.6949000358581543, 2.3496999740600586, -0.09319999814033508, -2.999300003051758, 0.12680000066757202, -2.3371999263763428, -1.7519999742507935, -0.7595000267028809, -0.01640000008046627, 1.8407000303268433, 0.09229999780654907, -1.9767999649047852, -0.3010999858379364, 0.9312999844551086 ]
[ 1, 2, 1, 1, 17, 1, 1, 6, 1, 1, 4, 1, 2, 9, 1, 3, 11, 2, 3, 10, 2, 4, 18, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 14, 1, 6, 7, 1, 6, 15, 1, 7, 16, 1, 7, 18, 2, 8, 17, 1, 12, 18, 1 ]
-523
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-353.50616
kJ/mol
MOPAC_783/PM7_reference
Mn(CO)2SCp (VALXAI)
783
0
1
[O][C][Mn](C1C=CC=C1)[C][O].CSC
3.1.0
CSC.[O-][C-2][Mn]([C-2][O-])C1C=CC=C1
2024.03.5
CSC.C1=CC(C=C1)[Mn]([C][O])[C][O]
20240905
[ "PM7" ]
Mn(CO)2SCp (VALXAI) H=-76.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]
[ 25, 16, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8, 8 ]
[ "Mn", "S", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "H", "C", "H", "H", "H", "O", "O" ]
[ 0, 0, 0, 2.316499948501587, 0, 0, 0.03709999844431877, 0, -1.8312000036239624, 0.03530000150203705, -1.8306000232696533, 0.045899998396635056, -1.8559999465942383, 1.17739999294281, 0.09690000116825104, -2.5922999382019043, 1.330299973487854, -0.6818000078201294, -1.8912999629974365, 0.15230000019073486, 1.1122000217437744, -2.6577000617980957, -0.6019999980926514, 1.2331000566482544, -0.777899980545044, 0.38350000977516174, 2.027100086212158, -0.5920000076293945, -0.15860000252723694, 2.9409000873565674, -0.0771000012755394, 1.5599000453948975, 1.5707000494003296, 0.7329999804496765, 2.050600051879883, 2.0927999019622803, -0.7196999788284302, 2.049299955368042, 0.37209999561309814, -0.4832000136375427, 2.960099935531616, -0.15449999272823334, 2.9423000812530518, -0.22830000519752502, 1.7196999788284302, 4.035399913787842, -0.14489999413490295, 1.7217999696731567, 2.6933000087738037, -1.236199975013733, 2.0755999088287354, 2.548799991607666, 0.48840001225471497, 2.444999933242798, 2.937299966812134, 1.7146999835968018, -0.27639999985694885, 2.724900007247925, 2.0211000442504883, -1.3086999654769897, 2.509200096130371, 2.4672000408172607, 0.39100000262260437, 4.025899887084961, 1.7335000038146973, -0.1492999941110611, 0.039799999445676804, 0.004600000102072954, -2.985599994659424, 0.0357000008225441, -2.9846999645233154, 0.07829999923706055 ]
[ 1, 3, 1, 1, 4, 1, 1, 7, 1, 2, 19, 1, 2, 15, 1, 3, 23, 1, 4, 24, 1, 5, 6, 1, 5, 13, 2, 5, 7, 1, 7, 8, 1, 7, 9, 1, 9, 11, 2, 9, 10, 1, 11, 13, 1, 11, 12, 1, 13, 14, 1, 15, 16, 1, 15, 17, 1, 15, 18, 1, 19, 20, 1, 19, 22, 1, 19, 21, 1 ]
-320.9128
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-178.732112
kJ/mol
MOPAC_784/PM7_reference
Mn(CO)3C5 (HEXMNC)
784
0
1
[O][C][Mn](C1[CH]C[CH]C=C1)([C][O])[C][O]
3.1.0
[O-][C-2][Mn]([C-2][O-])([C-2][O-])C1C=C[CH-]C[CH-]1
2024.03.5
C1[CH]C=CC([CH]1)[Mn]([C][O])([C][O])[C][O]
20240905
[ "PM7" ]
Mn(CO)3C5 (HEXMNC) H=-95.5 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]
[ 25, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8, 8, 6, 6, 6, 1, 1, 8, 6 ]
[ "Mn", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "O", "O", "C", "C", "C", "H", "H", "O", "C" ]
[ 0, 0, 0, 2.1737000942230225, 0, 0, 1.7594000101089478, 0, 1.355299949645996, 1.4129999876022339, -1.3325999975204468, 2.009000062942505, -1.0927000045776367, 0.5329999923706055, 1.3806999921798706, 0.04410000145435333, 1.6845999956130981, -0.7425000071525574, 2.0327999591827393, -1.1097999811172485, -1.9182000160217285, 2.812999963760376, 0.8015999794006348, -0.4018999934196472, 1.9783999919891357, 0.8331000208854675, 2.0246999263763428, 2.3096001148223877, -1.9809000492095947, 2.1019999980926514, 1.010200023651123, -1.221500039100647, 3.0313000679016113, -1.7690000534057617, 0.8515999913215637, 2.2555999755859375, 0.05009999871253967, 2.737600088119507, -1.2079999446868896, 0.7591000199317932, -2.007499933242798, -0.33719998598098755, 0.4034999907016754, -1.9246000051498413, 1.031999945640564, -1.4248000383377075, -0.40529999136924744, -1.0938999652862549, 0.304500013589859, -2.7602999210357666, -1.0003000497817993, -0.3944999873638153, -2.532900094985962, 1.4600000381469727, -2.3231000900268555, -0.6520000100135803, -1.7704999446868896, 1.6902999877929688, -1.0407999753952026, -0.885699987411499 ]
[ 1, 16, 1, 1, 6, 1, 1, 14, 1, 1, 5, 1, 2, 20, 2, 2, 8, 1, 2, 3, 1, 3, 4, 1, 3, 9, 1, 4, 15, 1, 4, 10, 1, 4, 11, 1, 5, 12, 1, 6, 13, 1, 7, 20, 1, 14, 17, 1, 14, 20, 1, 14, 15, 1, 15, 18, 1, 16, 19, 1 ]
-399.572
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-231.483984
kJ/mol
MOPAC_785/PM7_reference
Mn(CO)3ClS2 (GEQLUJ)
785
0
1
[O][C][Mn]1(Cl)([C][O])([C][O])[S](C)CC[S]1C
3.1.0
C[S+]1CC[S+](C)[Mn]1(Cl)([C-2][O-])([C-2][O-])[C-2][O-]
2024.03.5
C[S]1CC[S](C)[Mn]1([C][O])([C][O])([C][O])Cl
20240905
[ "PM7" ]
Mn(CO)3ClS2 (GEQLUJ) H=-179.2 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, 17, 16, 16, 6, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]
[ "Mn", "Cl", "S", "S", "C", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O" ]
[ 0, 0, 0, 2.2790000438690186, 0, 0, 0.0012000000569969416, 0, -2.329400062561035, 0.23929999768733978, -2.315700054168701, -0.05270000174641609, -1.8349000215530396, 0.019600000232458115, 0.016200000420212746, 0.3944000005722046, -0.09529999643564224, 2.9807000160217285, 0.37299999594688416, 2.981300115585327, 0.015300000086426735, 1.5638999938964844, 0.6926000118255615, -3.005199909210205, 0.20980000495910645, -1.7871999740600586, -2.8297998905181885, 0.8629999756813049, -2.6482999324798584, -1.7759000062942505, -1.3912999629974365, -3.1654000282287598, -0.1590999960899353, 0.22450000047683716, -0.065700002014637, 1.8456000089645386, 0.20839999616146088, 1.8442000150680542, 0.009499999694526196, 2.4623000621795654, 0.1274999976158142, -2.7177999019622803, 1.5094000101089478, 0.7275999784469604, -4.097499847412109, 1.721500039100647, 1.7175999879837036, -2.639899969100952, -0.8008999824523926, -2.1559998989105225, -3.0943000316619873, 0.7893000245094299, -1.8178999423980713, -3.772900104522705, 1.9651999473571777, -2.4899001121520996, -1.7380000352859497, 0.7301999926567078, -3.7235000133514404, -1.9967000484466553, -1.9335999488830566, -3.045799970626831, 0.7878999710083008, -2.04259991645813, -2.8131000995635986, -0.9624000191688538, -1.2351000308990479, -4.240799903869629, -0.30329999327659607, -2.989300012588501, 0.03869999945163727, 0.025499999523162842 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 13, 1, 1, 5, 1, 1, 12, 1, 3, 8, 1, 3, 9, 1, 4, 10, 1, 4, 11, 1, 5, 24, 1, 6, 12, 1, 7, 13, 1, 8, 15, 1, 8, 14, 1, 8, 16, 1, 9, 18, 1, 9, 17, 1, 9, 10, 1, 10, 20, 1, 10, 19, 1, 11, 22, 1, 11, 23, 1, 11, 21, 1 ]
-749.7728
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-754.153448
kJ/mol
MOPAC_786/PM7_reference
Mn(CO)3N2I (YOMHEN)
786
0
1
[O][C][Mn]1(I)([C][O])([C][O])N2C=CC=C[C]2C2=CC=C[CH]N12
3.1.0
[O-][C-2][Mn]1(I)([C-2][O-])([C-2][O-])N2[CH-]C=CC=C2[C-]2C=CC=CN21
2024.03.5
C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Mn]2([C][O])([C][O])([C][O])I
20240905
[ "PM7" ]
Mn(CO)3N2I (YOMHEN) H=-83.2 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 ]
[ 53, 25, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "I", "Mn", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.4590001106262207, 0, 0, 2.379300117492676, 0, 1.909000039100647, 2.2743000984191895, -1.4500000476837158, 3.8743999004364014, 2.234600067138672, -0.34209999442100525, 4.7133002281188965, 2.2616000175476074, 0.9269999861717224, 4.144499778747559, 2.33240008354187, 1.073199987411499, 2.75600004196167, 2.3529999256134033, -2.3489999771118164, 1.5082999467849731, 2.321500062942505, -3.7046000957489014, 1.843400001525879, 2.3015999794006348, -4.654399871826172, 0.8284000158309937, 2.3101000785827637, -4.219099998474121, -0.492900013923645, 2.3503000736236572, -2.8519999980926514, -0.7822999954223633, 2.5283000469207764, -0.0632999986410141, -1.8502000570297241, 2.530400037765503, 1.8467999696731567, -0.12770000100135803, 4.303800106048584, -0.04259999841451645, 0.051600001752376556, 2.381999969482422, -1.8977999687194824, 0.19750000536441803, 2.624799966812134, -0.0674000009894371, -2.9983999729156494, 2.630199909210205, 2.9892001152038574, -0.24140000343322754, 5.456299781799316, -0.05079999938607216, 0.07850000262260437, 2.2451000213623047, -2.45740008354187, 4.2870001792907715, 2.1775999069213867, -0.4674000144004822, 5.794400215148926, 2.2209999561309814, 1.8181999921798706, 4.77239990234375, 2.336699962615967, 2.089200019836426, 2.330899953842163, 2.305000066757202, -4.011199951171875, 2.888200044631958, 2.2744998931884766, -5.717899799346924, 1.0648000240325928, 2.2820000648498535, -4.936500072479248, -1.3142999410629272, 2.3417999744415283, -2.53410005569458, -1.8366999626159668, 2.3420000076293945, -1.257200002670288, 2.492799997329712 ]
[ 1, 2, 1, 2, 13, 1, 2, 14, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 28, 1, 3, 7, 1, 4, 28, 2, 4, 20, 1, 4, 5, 1, 5, 6, 2, 5, 21, 1, 6, 7, 1, 6, 22, 1, 7, 23, 1, 8, 16, 1, 8, 9, 1, 8, 28, 1, 9, 10, 2, 9, 24, 1, 10, 11, 1, 10, 25, 1, 11, 26, 1, 11, 12, 2, 12, 27, 1, 12, 16, 1, 13, 17, 1, 14, 18, 1, 15, 19, 1 ]
-348.1088
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-366.464008
kJ/mol
MOPAC_787/PM7_reference
Mn(CO)4O (FACMNA)
787
0
1
[O][C][Mn](OC(=O)C(F)(F)F)([C][O])([C][O])([C][O])[C][O]
3.1.0
O=C(O[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-])C(F)(F)F
2024.03.5
[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])OC(=O)C(F)(F)F
20240905
[ "PM7" ]
Mn(CO)4O (FACMNA) H=-437.0 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]
[ 25, 6, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 9, 9, 9, 8 ]
[ "Mn", "C", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "F", "F", "F", "O" ]
[ 0, 0, 0, 1.8456000089645386, 0, 0, -1.9138000011444092, 0, -0.22589999437332153, -0.23759999871253967, -1.6883000135421753, -2.4971001148223877, -0.01209999993443489, -2.4993999004364014, 1.7249000072479248, -0.06859999895095825, 1.6978000402450562, 2.5160000324249268, 2.9953999519348145, -0.013299999758601189, -0.01590000092983246, -1.9459999799728394, -0.3919999897480011, 1.979099988937378, -0.17329999804496765, 1.5505000352859497, -1.0449999570846558, -0.14169999957084656, -1.0534000396728516, -1.5500999689102173, -0.04690000042319298, -1.5511000156402588, 1.0878000259399414, -0.08020000159740448, 1.042799949645996, 1.5794999599456787, -2.497499942779541, -0.21379999816417694, 0.9060999751091003, -4.042399883270264, -0.22190000116825104, 0.7979999780654907, -4.487299919128418, -0.43709999322891235, -0.43470001220703125, -4.581900119781494, 0.9304999709129333, 1.1811000108718872, -4.603300094604492, -1.1588000059127808, 1.5525000095367432, -0.2888000011444092, 2.4937000274658203, -1.6828999519348145 ]
[ 1, 10, 1, 1, 9, 1, 1, 3, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 3, 13, 1, 4, 10, 1, 5, 11, 1, 6, 12, 1, 8, 13, 2, 9, 18, 1, 13, 14, 1, 14, 15, 1, 14, 16, 1, 14, 17, 1 ]
-1,828.408
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,801.500696
kJ/mol
MOPAC_788/PM7_reference
Mn(CO)5C (CDFVMN)
788
0
1
[O][C][Mn](C(=CF)F)([C][O])([C][O])([C][O])[C][O]
3.1.0
[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])C(F)=CF
2024.03.5
C(=C(F)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O])F
20240905
[ "PM7" ]
Mn(CO)5C (CDFVMN) H=-252.2 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]
[ 25, 6, 6, 6, 6, 6, 9, 9, 8, 8, 8, 8, 8, 1, 6, 6 ]
[ "Mn", "C", "C", "C", "C", "C", "F", "F", "O", "O", "O", "O", "O", "H", "C", "C" ]
[ 0, 0, 0, 1.8447999954223633, 0, 0, -0.08470000326633453, 0, -1.8708000183105469, -2.00600004196167, -0.01850000023841858, -0.01720000058412552, -0.07289999723434448, 1.861299991607666, -0.011500000022351742, -2.9735000133514404, 0.6545000076293945, 0.6219000220298767, -2.355299949645996, -0.9466000199317932, -0.8985000252723694, -4.246399879455566, 0.3668999969959259, 0.3490000069141388, 2.9948999881744385, 0.006500000134110451, 0.006500000134110451, -0.13940000534057617, 0.007699999958276749, -3.0143001079559326, -0.1251000016927719, -0.011800000444054604, 3.0067999362945557, -0.12120000272989273, -3.015199899673462, 0.019200000911951065, -0.11720000207424164, 3.0069000720977783, -0.017799999564886093, -2.864799976348877, 1.437399983406067, 1.3650000095367432, -0.07699999958276749, -0.0066999997943639755, 1.8614000082015991, -0.07720000296831131, -1.8712999820709229, 0.006599999964237213 ]
[ 1, 3, 1, 1, 4, 1, 1, 5, 1, 1, 2, 1, 1, 16, 1, 1, 15, 1, 2, 9, 1, 3, 10, 1, 4, 7, 1, 4, 6, 2, 5, 13, 1, 6, 8, 1, 6, 14, 1, 11, 15, 1, 12, 16, 1 ]
-1,055.2048
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,052.271816
kJ/mol
MOPAC_789/PM7_reference
Mn(CO)C8 (BUTMNC)
789
0
2
[O][C][Mn](C([CH][CH2])[CH2])C([CH][CH2])[CH2]
3.1.0
[CH2-][CH-]C([CH2-])[Mn]([C-2][O-])C([CH2-])[CH-][CH2-]
2024.03.5
[CH2][CH]C([CH2])[Mn]([C][O])C([CH2])[CH][CH2]
20240905
[ "PM7" ]
Mn(CO)C8 (BUTMNC) H=11.9 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 ]
[ 6, 6, 25, 6, 1, 1, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "C", "C", "Mn", "C", "H", "H", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 3.5216000080108643, 0, 0, 1.6021000146865845, 0, -0.909500002861023, 0.5802000164985657, -0.6279000043869019, -2.67330002784729, 2.1498000621795654, 0.1088000014424324, 1.7524000406265259, 2.6461000442504883, 1.695199966430664, 1.0875999927520752, -0.996999979019165, 0.003000000026077032, 0.5730000138282776, 1.82260000705719, 0.011699999682605267, -3.0223000049591064, 2.1161999702453613, 1.3216999769210815, -2.4904000759124756, 3.231100082397461, -1.3100999593734741, -0.534500002861023, 1.1582000255584717, 1.9606000185012817, -1.6259000301361084, 2.0002999305725098, -1.961400032043457, -0.1678999960422516, 2.5796000957489014, -0.5206999778747559, -3.615499973297119, 3.0957999229431152, 1.7832000255584717, -2.6793999671936035, 3.9058001041412354, -1.7611000537872314, -1.2760000228881836, -0.3862000107765198, -0.12460000067949295, -2.7588999271392822, 0.4584999978542328, -1.7005000114440918, -2.846100091934204, 0.09830000251531601, 2.0455000400543213, -1.8798999786376953, 1.4660999774932861, 2.814500093460083, -1.016800045967102, 1.6672999858856201, -2.0541999340057373, 0.8690000176429749, 1.6476999521255493, -2.815999984741211, -0.7511000037193298, 4.415500164031982, 0.5446000099182129, -0.33570000529289246, 2.572200059890747, 0.6236000061035156, 0.885699987411499 ]
[ 1, 3, 1, 1, 7, 1, 2, 10, 1, 2, 22, 1, 2, 23, 1, 3, 9, 1, 3, 10, 1, 4, 8, 1, 4, 17, 1, 4, 16, 1, 5, 23, 1, 6, 23, 1, 8, 13, 1, 8, 9, 1, 9, 14, 1, 9, 11, 1, 10, 15, 1, 10, 12, 1, 11, 18, 1, 11, 19, 1, 12, 21, 1, 12, 20, 1 ]
49.7896
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
170.45616
kJ/mol
MOPAC_790/PM7_reference
Mn(III)EDTA(-) (EDTMNK01)
790
-1
5
O=C1C[N]23[Mn-]45(O1)(OC(=O)C3)OC(=O)C[N]5(CC2)CC(=O)O4
3.1.0
O=C1C[N+]23CC[N+]45CC(=O)O[Mn]24(O1)(OC(=O)C3)OC(=O)C5
2024.03.5
C1C[N]23CC(=O)O[Mn]245([N]1(CC(=O)O4)CC(=O)O5)OC(=O)C3
20240905
[ "CHARGE=-1", "UHF", "QUINTET", "PM7" ]
Mn(III)EDTA(-) (EDTMNK01) H=-388.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]
[ 25, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.9772000312805176, 0, 0, 3.6166000366210938, 0, 1.5259000062942505, 0.15060000121593475, -1.371500015258789, 1.2882000207901, -0.9581999778747559, -2.1993000507354736, 3.013400077819824, -0.737500011920929, -1.13919997215271, -1.2979999780654907, -2.4655001163482666, -1.0527000427246094, -2.6905999183654785, -0.22419999539852142, 1.3645999431610107, -1.2843999862670898, -0.26019999384880066, 3.577199935913086, -1.3955999612808228, 0.3431999981403351, 1.4012000560760498, 1.3604999780654907, -1.9635000228881836, 0.1785999983549118, 0.6047999858856201, -0.864799976348877, 1.644700050354004, 2.249500036239624, -2.1642000675201416, 1.4319000244140625, 1.4220000505447388, 1.5408999919891357, 0.9836000204086304, 2.1730000972747803, 2.4791998863220215, 0.22589999437332153, 1.1568000316619873, -2.2939999103546143, -1.0365999937057495, 1.4305000305175781, -0.9488000273704529, -1.5829999446868896, 1.9622000455856323, -2.753000020980835, 0.17319999635219574, -0.6694999933242798, -1.9248000383377075, -0.708299994468689, -1.6583000421524048, 0.6675000190734863, 2.6666998863220215, 0.5971999764442444, 0.018699999898672104, 2.552999973297119, -0.7996000051498413, -0.8409000039100647, 0.9359999895095825, 3.1103999614715576, -0.8456000089645386, 2.6659998893737793, 2.6802000999450684, -3.0406999588012695, 1.3616000413894653, 2.0952000617980957, -2.3477001190185547, 2.3008999824523926, 0.7513999938964844, 1.2755000591278076, 0.27900001406669617, 2.9881999492645264, 2.0671000480651855, 1.8375999927520752, 2.6278998851776123, -2.777600049972534, -1.8327000141143799, 0.8223999738693237, -2.980600118637085, -0.819599986076355, 2.268699884414673, -3.772200107574463, -0.23649999499320984, -0.554099977016449, -2.8594000339508057, 1.1892999410629272, -1.107200026512146, 1.7690999507904053, 2.7869999408721924, 0.45989999175071716, 0.3158000111579895, 3.5778000354766846, 1.1169999837875366 ]
[ 1, 6, 1, 1, 8, 1, 1, 2, 1, 1, 11, 1, 1, 4, 1, 1, 10, 1, 2, 15, 1, 3, 15, 2, 4, 17, 1, 5, 17, 2, 6, 19, 1, 7, 19, 2, 8, 21, 1, 9, 21, 2, 10, 20, 1, 10, 14, 1, 10, 12, 1, 11, 18, 1, 11, 13, 1, 11, 16, 1, 12, 13, 1, 12, 23, 1, 12, 22, 1, 13, 25, 1, 13, 24, 1, 14, 15, 1, 14, 27, 1, 14, 26, 1, 16, 28, 1, 16, 17, 1, 16, 29, 1, 18, 19, 1, 18, 31, 1, 18, 30, 1, 20, 21, 1, 20, 32, 1, 20, 33, 1 ]
-1,624.6472
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,541.419072
kJ/mol
MOPAC_791/PM7_reference
Mn(III)O6(-) (KAMMND)
791
-1
5
O=C1O[Mn-]2(OC(=O)C1)OC(=O)CC(=O)O2.O.O
3.1.0
O.O.O=C1CC(=O)O[Mn]2(O1)OC(=O)CC(=O)O2
2024.03.5
C1C(=O)O[Mn]2(OC1=O)OC(=O)CC(=O)O2.O.O
20240905
[ "CHARGE=-1", "UHF", "QUINTET", "PM7" ]
Mn(III)O6(-) (KAMMND) H=-543.1 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 ]
[ 25, 8, 8, 8, 8, 8, 6, 6, 6, 8, 8, 8, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Mn", "O", "O", "O", "O", "O", "C", "C", "C", "O", "O", "O", "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.8370000123977661, 0, 0, -0.20069999992847443, 0, -1.846500039100647, 2.4972000122070312, -2.092099905014038, -0.5264999866485596, 0.9004999995231628, 1.3467999696731567, -3.221100091934204, -3.2441999912261963, -1.7336000204086304, -2.3392999172210693, 2.1359000205993652, -0.9919000267982483, -0.8616999983787537, 0.9154999852180481, 0.3944000005722046, -2.4674999713897705, 2.117000102996826, -0.5131000280380249, -2.309000015258789, -1.7862999439239502, 0.4814000129699707, -0.04690000042319298, 0.06499999761581421, -0.41179999709129333, 1.7933000326156616, -1.607100009918213, 2.325700044631958, -3.322700023651123, -2.4042000770568848, -0.4050999879837036, 0.7451000213623047, -0.8263999819755554, 0.37770000100135803, 2.4217000007629395, -3.100399971008301, -1.3001999855041504, 0.3149000108242035, -2.2683000564575195, -0.08110000193119049, 2.220900058746338, -0.5094000101089478, 1.2689000368118286, 3.1686999797821045, -3.2804999351501465, -1.628499984741211, -1.3797999620437622, -2.5367000102996826, -1.1365000009536743, -2.5838000774383545, -1.8753000497817993, 1.8624999523162842, -2.5272998809814453, -0.6832000017166138, 2.0550999641418457, -3.4061999320983887, 2.0524001121520996, -1.3655999898910522, -3.0129001140594482, 3.057800054550171, 0.020600000396370888, -2.5443999767303467, -2.4846999645233154, -0.9610999822616577, 2.8543999195098877, -2.985100030899048, 0.7089999914169312, 2.513000011444092 ]
[ 1, 3, 1, 1, 10, 1, 1, 2, 1, 1, 11, 1, 2, 7, 1, 3, 8, 1, 4, 7, 2, 5, 8, 2, 6, 19, 1, 6, 18, 1, 7, 9, 1, 8, 9, 1, 9, 22, 1, 9, 23, 1, 10, 13, 1, 11, 14, 1, 12, 21, 1, 12, 20, 1, 13, 15, 2, 13, 16, 1, 14, 16, 1, 14, 17, 2, 16, 25, 1, 16, 24, 1 ]
-2,272.3304
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-2,181.696592
kJ/mol
MOPAC_792/PM7_reference
Mn(III)S4N(-) (COWHOL)
792
-1
5
C1CS[Mn-]2([S](S1)CCS2)N1[CH]NC=C1
3.1.0
C1=CN([Mn]23SCCS[S+]2CCS3)[CH-]N1
2024.03.5
C1CS[Mn]2(N3C=CN[CH]3)SCC[S]2S1
20240905
[ "CHARGE=-1", "UHF", "PULAY", "QUINTET", "PM7" ]
Mn(III)S4N(-) (COWHOL) H=-19.9 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 ]
[ 25, 16, 6, 6, 16, 16, 6, 6, 16, 7, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Mn", "S", "C", "C", "S", "S", "C", "C", "S", "N", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.307800054550171, 0, 0, 2.8183000087738037, 0, 1.801800012588501, 1.7802000045776367, 0.6036999821662903, 2.7172999382019043, 0.06759999692440033, -0.04910000041127205, 2.305999994277954, -1.5364999771118164, 1.0634000301361084, 3.1324000358581543, -3.1445999145507812, 0.9745000004768372, 2.2439000606536865, -3.039299964904785, 1.4363000392913818, 0.8057000041007996, -2.279900074005127, 0.1800999939441681, -0.3458999991416931, 0.08079999685287476, -0.13570000231266022, -1.8734999895095825, 0.12960000336170197, -1.299299955368042, -2.56820011138916, 0.1444000005722046, -1.0111000537872314, -3.937000036239624, 0.1031000018119812, 0.3700000047683716, -4.085299968719482, 0.06419999897480011, 0.9162999987602234, -2.8020999431610107, 3.762500047683716, 0.5680000185966492, 1.8379000425338745, 3.0476999282836914, -1.0441999435424805, 2.0731000900268555, 1.954300045967102, 0.3301999866962433, 3.76990008354187, 1.7662999629974365, 1.7043999433517456, 2.663599967956543, -3.5253000259399414, -0.059300001710653305, 2.315999984741211, -3.837599992752075, 1.6197999715805054, 2.812000036239624, -2.4993999004364014, 2.3940000534057617, 0.7167999744415283, -4.046500205993652, 1.5978000164031982, 0.3792000114917755, 0.16040000319480896, -2.309000015258789, -2.186199903488159, 0.1680999994277954, -1.6739000082015991, -4.671500205993652, 0.10270000249147415, 0.8547999858856201, -5.035600185394287, 0.024000000208616257, 1.9556000232696533, -2.5185000896453857 ]
[ 1, 10, 1, 1, 9, 1, 1, 2, 1, 1, 5, 1, 2, 3, 1, 3, 15, 1, 3, 16, 1, 3, 4, 1, 4, 5, 1, 4, 18, 1, 4, 17, 1, 5, 6, 1, 6, 7, 1, 7, 8, 1, 7, 19, 1, 7, 20, 1, 8, 9, 1, 8, 22, 1, 8, 21, 1, 10, 14, 1, 10, 11, 1, 11, 12, 1, 11, 23, 1, 12, 24, 1, 12, 13, 1, 13, 25, 1, 13, 14, 2, 14, 26, 1 ]
-83.2616
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-285.604024
kJ/mol
MOPAC_793/PM7_reference
Mo(III)2Cl9(3-) (FAFSOU01)
793
-3
7
Cl[Mo-3](Cl)(Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)Cl
3.1.0
Cl[Mo](Cl)(Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)Cl
2024.03.5
Cl[Mo](Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)(Cl)Cl
20240905
[ "CHARGE=-3", "UHF", "SEPTET", "PM7" ]
Mo(III)2Cl9(3-) (FAFSOU01) H=-246.6 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]
[ 42, 17, 17, 17, 17, 17, 17, 42, 17, 17, 17 ]
[ "Mo", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Mo", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 2.438499927520752, 0, 0, 0.1485999971628189, 0, -2.4309000968933105, 0.16869999468326569, -2.4245998859405518, -0.13860000669956207, -2.555000066757202, 0.17249999940395355, 0.27410000562667847, -0.40459999442100525, 0.250900000333786, 2.5341999530792236, -0.4830000102519989, 2.5083999633789062, 0.38040000200271606, -2.3011999130249023, 1.95169997215271, 2.1254000663757324, -1.7223999500274658, 3.5831000804901123, 3.8385000228881836, -4.024700164794922, 3.5204999446868896, 1.4200999736785889, -3.9410998821258545, 1.0936000347137451, 3.7070999145507812 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 1, 6, 1, 7, 8, 1, 8, 10, 1, 8, 11, 1, 8, 9, 1 ]
-1,031.7744
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-958.299176
kJ/mol
MOPAC_794/PM7_reference
Mo(III)Br4S2(-) (CUVTUI)
794
-1
4
Br[Mo-]([S](C)C)([S](C)C)(Br)(Br)Br
3.1.0
C[S+](C)[Mo](Br)(Br)(Br)(Br)[S+](C)C
2024.03.5
C[S](C)[Mo]([S](C)C)(Br)(Br)(Br)Br
20240905
[ "CHARGE=-1", "UHF", "QUARTET", "PM7" ]
Mo(III)Br4S2(-) (CUVTUI) H=-159.4 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 ]
[ 42, 35, 35, 16, 6, 35, 35, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Mo", "Br", "Br", "S", "C", "Br", "Br", "S", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.523699998855591, 0, 0, -0.005499999970197678, 0, -2.53410005569458, -0.16940000653266907, 2.2790000438690186, -0.16769999265670776, -0.04340000078082085, 3.638000011444092, 1.0669000148773193, -2.5134999752044678, -0.32910001277923584, 0.012500000186264515, -0.02199999988079071, 0.32850000262260437, 2.502500057220459, 0.13199999928474426, -2.2836999893188477, 0.13369999825954437, -0.5311999917030334, 3.285099983215332, -1.6751999855041504, -1.2388999462127686, -3.4890999794006348, 0.4194999933242798, 1.5134999752044678, -3.473299980163574, -0.12049999833106995, 0.7699999809265137, 4.309800148010254, 0.7904000282287598, -0.9901000261306763, 4.176199913024902, 1.1233999729156494, 0.17730000615119934, 3.1902999877929688, 2.04229998588562, 0.3021000027656555, 3.1656999588012695, -2.3740999698638916, -1.4443000555038452, 2.889699935913086, -2.1319000720977783, -0.6653000116348267, 4.33489990234375, -1.4244999885559082, -0.8497999906539917, -4.489799976348877, 0.5946000218391418, -1.892300009727478, -3.4846999645233154, -0.45750001072883606, -1.8046000003814697, -3.150899887084961, 1.2940000295639038, 1.2958999872207642, -4.111400127410889, -0.9778000116348267, 1.6588000059127808, -4.069900035858154, 0.7803999781608582, 2.4226999282836914, -2.8966000080108643, -0.3240000009536743 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 1, 7, 1, 4, 9, 1, 4, 5, 1, 5, 12, 1, 5, 13, 1, 5, 14, 1, 8, 11, 1, 8, 10, 1, 9, 15, 1, 9, 16, 1, 9, 17, 1, 10, 19, 1, 10, 18, 1, 10, 20, 1, 11, 21, 1, 11, 23, 1, 11, 22, 1 ]
-666.9296
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-596.655136
kJ/mol
MOPAC_795/PM7_reference
Mo(III)I3O3 (FIRHUJ)
795
0
4
C1CCCO1.C1CCCO1.C1CCCO1.I[Mo](I)I
3.1.0
C1CCOC1.C1CCOC1.C1CCOC1.I[Mo](I)I
2024.03.5
C1CCOC1.C1CCOC1.C1CCOC1.[Mo](I)(I)I
20240905
[ "UHF", "QUARTET", "PM7" ]
Mo(III)I3O3 (FIRHUJ) H=-138.2 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, 38, 39, 40, 41, 42, 43 ]
[ 42, 53, 53, 8, 8, 6, 6, 6, 6, 6, 6, 53, 8, 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 ]
[ "Mo", "I", "I", "O", "O", "C", "C", "C", "C", "C", "C", "I", "O", "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, 2.713399887084961, 0, 0, -0.15029999613761902, 0, -2.8194000720977783, -2.3717000484466553, -0.4745999872684479, 0.17489999532699585, -0.3400000035762787, -2.2399001121520996, -0.10949999839067459, -3.1308999061584473, -1.2687000036239624, -0.75, -3.9895999431610107, -0.30480000376701355, -1.5713000297546387, -0.609499990940094, -3.0053000450134277, 1.090000033378601, -0.626800000667572, -4.467800140380859, 0.6546000242233276, 0.3833000063896179, -4.501399993896484, -0.5026999711990356, 0.3698999881744385, -3.07669997215271, -1.059000015258789, -0.10360000282526016, 0.04749999940395355, 2.814199924468994, -0.11559999734163284, 2.3036999702453613, 0.04540000110864639, -3.1045000553131104, 0.7297999858856201, 0.451200008392334, -4.020999908447266, 0.9961000084877014, -0.746999979019165, -0.10029999911785126, 3.0880000591278076, -1.1684999465942383, 0.4449000060558319, 3.085599899291992, 1.1296000480651855, -0.024700000882148743, 4.551700115203857, -0.7409999966621399, 0.7084000110626221, 4.497600078582764, 0.6065999865531921, -3.728300094604492, -1.962399959564209, -0.13429999351501465, -3.552799940109253, -0.12929999828338623, -2.571500062942505, 0.20270000398159027, -2.797100067138672, 1.8091000318527222, -1.6304999589920044, -4.783999919891357, 0.3221000134944916, 1.3898999691009521, -4.784900188446045, -0.14509999752044678, 1.3736000061035156, -2.642899990081787, -1.1902999877929688, -2.336899995803833, 1.51010000705719, 0.6080999970436096, -5.04449987411499, 1.2482000589370728, -0.4255000054836273, -1.0407999753952026, 2.8159000873565674, -1.6749000549316406, 1.3605999946594238, 2.5678999423980713, 1.4592000246047974, 0.5109999775886536, 5.16949987411499, -1.4808000326156616, 0.3440999984741211, 5.269899845123291, 1.3041000366210938, -2.3850998878479004, -1.8288999795913696, -1.3353999853134155, -5.000999927520752, -0.704800009727478, -1.7444000244140625, -1.5780999660491943, -2.6110999584198, 1.4413000345230103, -0.3422999978065491, -5.146500110626221, 1.4757000207901, 0.10679999738931656, -5.244800090789795, -1.2682000398635864, -0.22519999742507935, -2.984999895095825, -1.9853999614715576, -3.650399923324585, 0.546500027179718, 1.392699956893921, -3.6644999980926514, 1.8503999710083008, -1.3473000526428223, 0.7856000065803528, 2.7720000743865967, -1.7486000061035156, -0.33889999985694885, 3.052000045776367, 1.9075000286102295, -1.0291999578475952, 4.997000217437744, -0.6331999897956848, 1.7905000448226929, 4.684899806976318, 0.4799000024795532 ]
[ 1, 3, 1, 1, 2, 1, 1, 12, 1, 4, 6, 1, 4, 14, 1, 5, 11, 1, 5, 8, 1, 6, 7, 1, 6, 32, 1, 6, 20, 1, 7, 21, 1, 7, 33, 1, 7, 15, 1, 8, 9, 1, 8, 34, 1, 8, 22, 1, 9, 10, 1, 9, 23, 1, 9, 35, 1, 10, 36, 1, 10, 11, 1, 10, 24, 1, 11, 37, 1, 11, 25, 1, 13, 16, 1, 13, 17, 1, 14, 15, 1, 14, 26, 1, 14, 38, 1, 15, 39, 1, 15, 27, 1, 16, 40, 1, 16, 28, 1, 16, 18, 1, 17, 19, 1, 17, 29, 1, 17, 41, 1, 18, 30, 1, 18, 42, 1, 18, 19, 1, 19, 43, 1, 19, 31, 1 ]
-578.2288
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-688.556696
kJ/mol
MOPAC_796/PM7_reference
Mo(III)O6 (ACACMO)
796
0
4
C[C]1C=C(C)O[Mo]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C
3.1.0
CC1=C[C-](C)O[Mo]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3
2024.03.5
CC1=C[C](C)O[Mo]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C
20240905
[ "UHF", "QUARTET", "PM7" ]
Mo(III)O6 (ACACMO) H=-286.3 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]
[ 42, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]
[ "Mo", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "O", "C", "C", "O", "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, 2.1038999557495117, 0, 0, 0.40230000019073486, 0, -2.0624001026153564, -0.5180000066757202, 1.9040000438690186, -0.7250000238418579, 1.4422999620437622, 0.008700000122189522, -2.7723000049591064, 1.1957000494003296, 0.06889999657869339, -4.2530999183654785, -2.864799976348877, 2.00600004196167, -0.6574000120162964, -1.5950000286102295, 2.5188000202178955, -0.9423999786376953, -1.4316999912261963, 3.8886001110076904, -1.537500023841858, -3.0390000343322754, 0.7239000201225281, -0.1256999969482422, -4.411099910736084, 0.20090000331401825, 0.19220000505447388, -2.098099946975708, -0.0771000012755394, 0.11590000241994858, 0.1168999969959259, -2.019700050354004, 2.926800012588501, -0.4462999999523163, -0.7414000034332275, 3.004300117492676, -1.020799994468689, -0.22859999537467957, 4.294300079345703, -0.5077000260353088, 0.06509999930858612, 2.0394999980926514, 0.6344000101089478, -2.526099920272827, 1.7300000190734863, 1.253499984741211, -3.893899917602539, 1.6746000051498413, 0.617900013923645, -1.9075000286102295, 0.633400022983551, 4.99399995803833, 0.7124000191688538, -0.6812999844551086, 4.420000076293945, -0.18880000710487366, 0.7369999885559082, 4.901100158691406, -1.0599000453948975, -0.7351999878883362, 1.6586999893188477, 0.9629999995231628, -4.690899848937988, 0.11869999766349792, 0.10300000011920929, -4.478600025177002, 1.6154999732971191, -0.8113999962806702, -4.757500171661377, -1.9602999687194824, 3.965399980545044, -2.496500015258789, -1.8355000019073486, 4.657800197601318, -0.8658999800682068, -0.37130001187324524, 4.123899936676025, -1.7171000242233276, -5.0406999588012695, 0.17710000276565552, -0.7070000171661377, -4.90880012512207, 0.8352000117301941, 0.9373999834060669, -4.366099834442139, -0.8217999935150146, 0.5972999930381775, -1.427299976348877, 0.7875999808311462, 4.17579984664917, -1.8341000080108643, -0.8766000270843506, 4.646200180053711, -0.2533000111579895, -0.19249999523162842, 5.078700065612793, 1.6358000040054321, -4.120299816131592, 0.6674000024795532, 0.5180000066757202, -4.666999816894531, 1.933899998664856, 2.0917000770568848, -3.974600076675415, 2.3789000511169434, 3.5762999057769775, -0.0640999972820282, -2.9491000175476074, -3.734299898147583, 2.6159000396728516, -0.8535000085830688, 0.15219999849796295, -2.6328999996185303, 3.8150999546051025, 2.7435998916625977, -0.042500000447034836, -2.261899948120117, 2.9960999488830566, -0.06469999998807907, -0.8860999941825867, 4.401700019836426, -0.15539999306201935, -0.36340001225471497 ]
[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 12, 1, 1, 19, 1, 1, 16, 1, 2, 42, 1, 3, 5, 1, 4, 8, 1, 5, 6, 1, 5, 41, 1, 6, 25, 1, 6, 23, 1, 6, 24, 1, 7, 8, 2, 7, 39, 1, 7, 10, 1, 8, 9, 1, 9, 26, 1, 9, 28, 1, 9, 27, 1, 10, 12, 1, 10, 11, 1, 11, 29, 1, 11, 31, 1, 11, 30, 1, 13, 17, 1, 13, 14, 2, 13, 40, 1, 14, 16, 1, 14, 15, 1, 15, 32, 1, 15, 33, 1, 15, 34, 1, 17, 19, 1, 17, 18, 1, 18, 35, 1, 18, 36, 1, 18, 37, 1, 20, 43, 1, 21, 43, 1, 22, 43, 1, 38, 41, 1, 41, 42, 2, 42, 43, 1 ]
-1,197.8792
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-1,104.207808
kJ/mol
MOPAC_797/PM7_reference
Mo(NMe2)4, triplet
797
0
3
CN([Mo](N(C)C)(N(C)C)N(C)C)C
3.1.0
CN(C)[Mo](N(C)C)(N(C)C)N(C)C
2024.03.5
CN(C)[Mo](N(C)C)(N(C)C)N(C)C
20240905
[ "UHF", "TRIPLET", "PM7" ]
Mo(NMe2)4, triplet H=31.4 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]
[ 42, 7, 7, 7, 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, 1, 1, 1 ]
[ "Mo", "N", "N", "N", "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", "H", "H", "H" ]
[ 0, 0, 0, 2.064500093460083, 0, 0, -1.1303000450134277, 0, -1.728600025177002, -0.4781999886035919, 1.7766000032424927, 0.9404000043869019, -0.5333999991416931, -1.8436000347137451, 0.7645999789237976, 2.731100082397461, -1.2106000185012817, -0.5026999711990356, 2.728600025177002, 1.2359000444412231, -0.44190001487731934, -1.05239999294281, -1.1912000179290771, -2.587100028991699, -1.1753000020980835, 1.249500036239624, -2.5030999183654785, -1.9079999923706055, 2.1117000579833984, 1.0226000547409058, 0.24609999358654022, 2.0843000411987305, 2.183199882507324, 0.18440000712871552, -2.309799909591675, 1.9605000019073486, -1.9701999425888062, -2.1538000106811523, 0.8148000240325928, 2.954400062561035, -1.1759999990463257, -1.5808000564575195, 2.0859999656677246, -2.0917000770568848, -0.3215000033378601, 3.676100015640259, -1.3645999431610107, 0.04809999838471413, 2.939500093460083, 1.2625999450683594, -1.5224000215530396, 2.0869998931884766, 2.1054999828338623, -0.20069999992847443, 3.6796000003814697, 1.3581000566482544, 0.1062999963760376, -2.02020001411438, -1.3415000438690186, -3.0975000858306885, -0.8597999811172485, -2.0845000743865967, -1.9620000123977661, -0.25870001316070557, -1.1344000101089478, -3.3485000133514404, -2.1628000736236572, 1.3461999893188477, -2.9879000186920166, -1.0476000308990479, 2.1122000217437744, -1.8210999965667725, -0.3953999876976013, 1.3158999681472778, -3.2778000831604004, -2.443000078201294, 1.6749000549316406, 0.1574999988079071, -2.3958001136779785, 1.7440999746322632, 1.9391000270843506, -2.0295000076293945, 3.2086000442504883, 0.9754999876022339, 1.2551000118255615, 1.6303999423980713, 2.146899938583374, 0.3700999915599823, 3.177799940109253, 2.2746999263763428, -0.2563999891281128, 1.711400032043457, 3.0897998809814453, 0.263700008392334, -3.41129994392395, 1.934499979019165, -0.29980000853538513, -2.015899896621704, 2.905400037765503, 1.2106000185012817, -1.895900011062622, 1.9642000198364258, -2.4914000034332275, -1.6354999542236328, -0.013100000098347664, -2.452899932861328, -1.8530000448226929, 1.7581000328063965, -2.1161000728607178, -3.2399001121520996, 0.6764000058174133 ]
[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 6, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 4, 10, 1, 4, 11, 1, 5, 13, 1, 5, 12, 1, 6, 14, 1, 6, 15, 1, 6, 16, 1, 7, 17, 1, 7, 18, 1, 7, 19, 1, 8, 22, 1, 8, 20, 1, 8, 21, 1, 9, 25, 1, 9, 23, 1, 9, 24, 1, 10, 26, 1, 10, 28, 1, 10, 27, 1, 11, 29, 1, 11, 30, 1, 11, 31, 1, 12, 32, 1, 12, 34, 1, 12, 33, 1, 13, 35, 1, 13, 37, 1, 13, 36, 1 ]
131.3776
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
86.997912
kJ/mol
MOPAC_798/PM7_reference
Mo(V)Cl4O(-) (IWELOL)
798
-1
2
[O][Mo-](Cl)(Cl)(Cl)Cl
3.1.0
[O-][Mo](Cl)(Cl)(Cl)Cl
2024.03.5
[O][Mo](Cl)(Cl)(Cl)Cl
20240905
[ "CHARGE=-1", "PM7" ]
Mo(V)Cl4O(-) (IWELOL) H=-232.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6 ]
[ 42, 17, 17, 17, 17, 8 ]
[ "Mo", "Cl", "Cl", "Cl", "Cl", "O" ]
[ 0, 0, 0, 2.3664000034332275, 0, 0, 0.20829999446868896, 0, -2.356800079345703, 0.20270000398159027, -1.3214000463485718, 1.95169997215271, -1.972499966621399, -1.2503000497817993, -0.38989999890327454, -0.4771000146865845, 1.547700047492981, 0.47110000252723694 ]
[ 1, 3, 1, 1, 5, 1, 1, 2, 1, 1, 6, 1, 1, 4, 1 ]
-973.6168
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-970.842808
kJ/mol
MOPAC_799/PM7_reference
Mo(VI)C4O2 (ACESIK)
799
0
1
CO[Mo](OC)(C)(C)(C)C
3.1.0
CO[Mo](C)(C)(C)(C)OC
2024.03.5
CO[Mo](C)(C)(C)(C)OC
20240905
[ "PM7" ]
Mo(VI)C4O2 (ACESIK) H=-53.0 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 ]
[ 42, 6, 8, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 8, 6, 1, 1, 1, 1 ]
[ "Mo", "C", "O", "H", "C", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "H", "H", "C", "H", "H", "H", "O", "C", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.1642000675201416, 0, 0, -0.0828000009059906, 0, -1.8901000022888184, 2.2390999794006348, 0.8443999886512756, -0.7038999795913696, 0.6503000259399414, -1.6674000024795532, 1.2883000373840332, 1.2165000438690186, -2.311800003051758, 0.6254000067710876, -0.133200004696846, -2.242300033569336, 1.7577999830245972, -1.3931000232696533, -1.6416000127792358, -0.4122999906539917, -2.2070999145507812, -1.125, -0.9153000116348267, -1.7797000408172607, -2.242799997329712, 0.3944999873638153, -0.8065999746322632, -2.252000093460083, -1.0964000225067139, -0.7710000276565552, -0.01360000018030405, -3.086699962615967, -0.03849999979138374, -0.28279998898506165, -3.8617000579833984, -1.1755000352859497, 0.9911999702453613, -3.266900062561035, -1.579300045967102, -0.7559000253677368, -3.0485000610351562, 2.6326000690460205, -0.8852999806404114, -0.41269999742507935, 1.267300009727478, -1.219099998474121, 2.0573999881744385, -1.3659000396728516, 0.023800000548362732, 1.715000033378601, -2.1731998920440674, 0.6606000065803528, 1.363700032234192, -1.7644000053405762, -0.8982999920845032, 2.1052000522613525, -0.7452999949455261, 0.5178999900817871, 2.460400104522705, -0.07209999859333038, 1.8414000272750854, 0.44690001010894775, -0.8039000034332275, 2.9746999740600586, 0.7458999752998352, -1.198199987411499, 2.8903000354766846, 1.767699956893921, -0.10270000249147415, 3.8185999393463135, 0.6693000197410583, -1.6210999488830566, 3.0866000652313232, 0.02239999920129776, 2.584399938583374, 0.2689000070095062, 0.9635000228881836 ]
[ 1, 3, 1, 1, 8, 1, 1, 2, 1, 1, 22, 1, 1, 5, 1, 1, 18, 1, 2, 4, 1, 2, 16, 1, 2, 27, 1, 3, 12, 1, 5, 6, 1, 5, 7, 1, 5, 17, 1, 8, 11, 1, 8, 9, 1, 8, 10, 1, 12, 13, 1, 12, 14, 1, 12, 15, 1, 18, 19, 1, 18, 20, 1, 18, 21, 1, 22, 23, 1, 23, 26, 1, 23, 25, 1, 23, 24, 1 ]
-221.752
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-346.062824
kJ/mol
MOPAC_800/PM7_reference
Mo(VI)C5O (ACESEG)
800
0
1
CO[Mo](C)(C)(C)(C)C
3.1.0
CO[Mo](C)(C)(C)(C)C
2024.03.5
CO[Mo](C)(C)(C)(C)C
20240905
[ "PM7" ]
Mo(VI)C5O (ACESEG) H=4.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]
[ 42, 8, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]
[ "Mo", "O", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H" ]
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[ 1, 19, 1, 1, 11, 1, 1, 2, 1, 1, 23, 1, 1, 15, 1, 1, 7, 1, 2, 3, 1, 3, 5, 1, 3, 6, 1, 3, 4, 1, 7, 10, 1, 7, 8, 1, 7, 9, 1, 11, 12, 1, 11, 13, 1, 11, 14, 1, 15, 17, 1, 15, 16, 1, 15, 18, 1, 19, 22, 1, 19, 21, 1, 19, 20, 1, 23, 26, 1, 23, 24, 1, 23, 25, 1 ]
19.6648
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-128.674736
kJ/mol