molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1101/PM7_reference

V(IV)O3N3 (CAGSAE)

1,101

0

2

O=C1C[NH]2[V]3(O1)([O])(OC(=O)C2)N1C=CC=C[C]1C1=CC=C[CH]N31

3.1.0

O=C1C[NH+]2CC(=O)O[V]23([O-])(O1)N1[CH-]C=CC=C1[C-]1C=CC=CN13

2024.03.5

C1C(=O)O[V]23([NH]1CC(=O)O2)(N4C=CC=C[C]4C5=CC=C[CH]N53)[O]

20240905

[ "UHF", "XYZ", "PM7" ]

V(IV)O3N3 (CAGSAE) H=-206.6 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 ]

[ 23, 8, 8, 8, 8, 8, 7, 7, 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 ]

[ "V", "O", "O", "O", "O", "O", "N", "N", "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" ]

[ 0.03689999878406525, 0.025699999183416367, -0.05649999901652336, 1.5914000272750854, -0.016499999910593033, 0.011900000274181366, -0.3626999855041504, 1.8545000553131104, -0.06629999727010727, -0.34290000796318054, -0.3937000036239624, -1.848099946975708, -1.5513999462127686, 3.7262001037597656, 0.016699999570846558, -1.544100046157837, -0.6679999828338623, -3.6981000900268555, -2.3933000564575195, 0.22169999778270721, -0.3244999945163727, -0.5288000106811523, 0.06360000371932983, 2.0322000980377197, -0.49570000171661377, -2.0155999660491943, 0.4050999879837036, -0.4018999934196472, 1.1360000371932983, 2.8498001098632812, -0.921999990940094, 1.1505999565124512, 4.140999794006348, -1.5942000150680542, 0.007499999832361937, 4.614500045776367, -1.708899974822998, -1.1039999723434448, 3.812700033187866, -1.1476999521255493, -1.0882999897003174, 2.503200054168701, -1.1339000463485718, -2.206899881362915, 1.6253000497817993, -1.6851999759674072, -3.4830000400543213, 1.9419000148773193, -1.5329999923706055, -4.526100158691406, 1.0602999925613403, -0.8321999907493591, -4.3317999839782715, -0.14720000326633453, -0.3294999897480011, -3.066499948501587, -0.4336000084877014, -1.4833999872207642, 2.5306999683380127, -0.1136000007390976, -2.743000030517578, 1.6654000282287598, -0.3328000009059906, -2.7235000133514404, -0.4510999917984009, -1.6055999994277954, -1.469499945640564, -0.5027999877929688, -2.5083000659942627, 0.1356000006198883, 2.0081000328063965, 2.4340999126434326, -0.8086000084877014, 2.0246999263763428, 4.770999908447266, -2.013400077819824, 0.012000000104308128, 5.620699882507324, -2.206700086593628, -2.0023999214172363, 4.162799835205078, -2.206700086593628, -3.6126999855041504, 2.8847999572753906, -1.94350004196167, -5.510000228881836, 1.2865999937057495, -0.6837999820709229, -5.154300212860107, -0.8359000086784363, 0.22789999842643738, -2.864300012588501, -1.3660000562667847, -2.8647000789642334, -0.2547000050544739, 0.46140000224113464, -3.208699941635132, 1.9918999671936035, -1.2913000583648682, -3.4714999198913574, 1.9105000495910645, 0.4729999899864197, -3.5495998859405518, 0.04170000180602074, -2.164400100708008, -3.0490000247955322, -1.5017999410629272, -1.4215999841690063 ]

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

-864.4144

null

PW91D

kJ/mol

null

-863.28472

kJ/mol

MOPAC_1102/PM7_reference

V(IV)O5(2-) (AJUJEU)

1,102

-2

2

[O][V-2]12(OC(=O)CC(=O)O1)OC(=O)CC(=O)O2.O

3.1.0

O.O=C1CC(=O)O[V]2([O-])(O1)OC(=O)CC(=O)O2

2024.03.5

C1C(=O)O[V]2([O])(OC1=O)OC(=O)CC(=O)O2.O

20240905

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

V(IV)O5(2-) (AJUJEU) H=-551.0 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 ]

[ 23, 8, 8, 8, 8, 8, 1, 1, 1, 8, 6, 6, 6, 8, 1, 8, 1, 1, 8, 6, 6, 6, 8 ]

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

[ 0, 0, 0, 2.018399953842163, 0, 0, 0.3734999895095825, 0, -1.9541000127792358, -0.3961000144481659, 1.5037000179290771, 0.349700003862381, 2.697999954223633, -2.281399965286255, -1.3312000036239624, 1.1523000001907349, 0.9520999789237976, -3.792099952697754, 1.5126999616622925, 2.53439998626709, -1.3244999647140503, 2.888200044631958, 2.0885000228881836, -2.370300054550171, 1.9325000047683716, -1.8417999744415283, -1.7309000492095947, -1.6608999967575073, -0.9430999755859375, -0.3249000012874603, -2.4075000286102295, -1.8181999921798706, 0.23109999299049377, -2.2302000522613525, -2.0125999450683594, 1.7400000095367432, -0.7867000102996826, -1.8799999952316284, 2.2314000129699707, -0.0714000016450882, -0.9814000129699707, 1.669600009918213, 2.81820011138916, -1.7343000173568726, -0.5371999740600586, -0.4081000089645386, -2.584700107574463, 3.158400058746338, -2.839200019836426, -1.2481000423431396, 2.2553999423980713, -2.6278998851776123, -3.0006000995635986, 2.0304999351501465, -3.2750000953674316, -2.4583001136779785, -0.349700003862381, 2.7130000591278076, 0.9334999918937683, -0.546500027179718, 2.091200113296509, 1.6734999418258667, -1.7300000190734863, 1.1405999660491943, 0.8216999769210815, -2.5727999210357666, 3.8413000106811523, 1.2421000003814697, -0.18019999563694 ]

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

-2,305.384

null

PW91D

kJ/mol

null

-2,317.18288

kJ/mol

MOPAC_1103/PM7_reference

V(IV)O6(2-) (AOXVAN10)

1,103

-2

2

[O]C(=O)C(=O)O[V-2]1([O])OC(=O)C(=O)O1.O

3.1.0

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

2024.03.5

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

20240905

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

V(IV)O6(2-) (AOXVAN10) H=-541.4 HR=PW91D

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

[ 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 1.9541000127792358, 0, 0, 0.2842000126838684, 0, -1.9187999963760376, -0.46720001101493835, 1.4460999965667725, 0.44429999589920044, -1.1815999746322632, -4.689899921417236, -1.113800048828125, -0.7990999817848206, -1.243299961090088, 0.9409999847412109, -0.6456000208854675, -2.6726999282836914, 2.604300022125244, -3.675299882888794, -2.1375999450683594, 1.97160005569458, -2.8215999603271484, -3.4783999919891357, 0.40700000524520874, 1.8233000040054321, 0.3165999948978424, -3.4983999729156494, 3.7283999919891357, 0.3296000063419342, -1.305999994277954, -0.9524000287055969, -3.7802000045776367, -0.8978999853134155, -2.009200096130371, -4.798799991607666, -0.6241999864578247, -1.311900019645691, -2.20770001411438, 1.711400032043457, -2.7788000106811523, -2.649399995803833, 1.3170000314712524, 1.5012999773025513, 0.16850000619888306, -2.340399980545044, 2.537600040435791, 0.1720999926328659, -1.1442999839782715 ]

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

-2,265.2176

null

PW91D

kJ/mol

null

-2,148.057232

kJ/mol

MOPAC_1104/PM7_reference

V(IV)O6(2-) (BOBWEU)

1,104

-2

2

c1ccc2c(c1)O[V-2]13(O2)(Oc2c(O3)cccc2)Oc2c(O1)cccc2

3.1.0

c1ccc2c(c1)O[V]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3

2024.03.5

C1=CC2=C(C=C1)O[V]34(O2)(OC5=C(C=CC=C5)O3)OC6=C(C=CC=C6)O4

20240905

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

V(IV)O6(2-) (BOBWEU) H=-275.3 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 ]

[ 23, 8, 8, 8, 8, 8, 8, 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 ]

[ "V", "O", "O", "O", "O", "O", "O", "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" ]

[ 0, 0, 0, 1.9401999711990356, 0, 0, 0.1835000067949295, 0, -1.9332000017166138, -0.03240000084042549, -1.9355000257492065, 0.1467999964952469, -1.926900029182434, -0.16339999437332153, -0.1632000058889389, -0.012900000438094139, 0.16750000417232513, 1.9332000017166138, -0.15410000085830688, 1.9358999729156494, 0.01850000023841858, 2.4286000728607178, -0.015699999406933784, -1.2157000303268433, 1.4402999877929688, -0.007899999618530273, -2.3029000759124756, 1.8657000064849854, -0.014999999664723873, -3.617799997329712, 3.254300117492676, -0.030799999833106995, -3.8893001079559326, 4.180200099945068, -0.03970000147819519, -2.870500087738037, 3.777899980545044, -0.03240000084042549, -1.5139000415802002, -1.2476999759674072, -2.411799907684326, 0.03460000082850456, -2.3125, -1.4154000282287598, -0.1469999998807907, -3.6240999698638916, -1.8289999961853027, -0.28130000829696655, -3.9147000312805176, -3.2132999897003174, -0.23770000040531158, -2.91729998588562, -4.146500110626221, -0.06620000302791595, -1.5641000270843506, -3.756500005722046, 0.0723000019788742, -0.12489999830722809, 1.4151999950408936, 2.316200017929077, -0.21279999613761902, 2.4100000858306885, 1.2381000518798828, -0.3407999873161316, 3.7502999305725098, 1.5494999885559082, -0.38370001316070557, 4.13700008392334, 2.9100000858306885, -0.29989999532699585, 3.205199956893921, 3.9198999404907227, -0.16859999299049377, 1.8253999948501587, 3.6350998878479004, 1.1476000547409058, -0.00860000029206276, -4.421599864959717, 3.575700044631958, -0.036400001496076584, -4.921899795532227, 5.23859977722168, -0.05260000005364418, -3.0922999382019043, 4.510000228881836, -0.040300000458955765, -0.7229999899864197, -4.411900043487549, -1.1059000492095947, -0.4156000018119812, -4.944799900054932, -3.5251998901367188, -0.3422999978065491, -3.153700113296509, -5.201399803161621, -0.03370000049471855, -0.7896999716758728, -4.494500160217285, 0.20399999618530273, -0.40790000557899475, 4.487500190734863, 0.7662000060081482, -0.48399999737739563, 5.188600063323975, 3.141700029373169, -0.33390000462532043, 3.515000104904175, 4.955399990081787, -0.10379999876022339, 1.1028000116348267, 4.43209981918335 ]

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

-1,151.8552

null

PW91D

kJ/mol

null

-1,033.703224

kJ/mol

MOPAC_1105/PM7_reference

V(IV)O6(2-) (BOBWOE)

1,105

-2

2

[O][V-2]12(Oc3c(O2)cccc3)Oc2c(O1)cccc2

3.1.0

[O-][V]12(Oc3ccccc3O1)Oc1ccccc1O2

2024.03.5

C1=CC=C2C(=C1)O[V]3([O])(OC4=C(C=CC=C4)O3)O2

20240905

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

V(IV)O6(2-) (BOBWOE) H=-244.4 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 ]

[ 23, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9902000427246094, 0, 0, 0.25189998745918274, 1.9710999727249146, 0, -1.7092000246047974, 0.26409998536109924, 0.9763000011444092, -0.024299999698996544, -1.732100009918213, 0.9779999852180481, -0.4027999937534332, -0.36039999127388, -1.4895999431610107, 2.48009991645813, 1.198199987411499, -0.04520000144839287, 1.5009000301361084, 2.308199882507324, -0.046799998730421066, 1.9510999917984009, 3.616300106048584, -0.10300000011920929, 3.343600034713745, 3.867500066757202, -0.16050000488758087, 4.253499984741211, 2.8369998931884766, -0.1582999974489212, 3.8331000804901123, 1.4854999780654907, -0.0989999994635582, -1.9364999532699585, -0.6690000295639038, 1.8451000452041626, -0.9850999712944031, -1.8020000457763672, 1.8437999486923218, -1.1777000427246094, -2.855799913406372, 2.7202000617980957, -2.2853000164031982, -2.827199935913086, 3.6029999256134033, -3.1659998893737793, -1.771399974822998, 3.608299970626831, -3.001699924468994, -0.6735000014305115, 2.7286999225616455, 1.246500015258789, 4.430099964141846, -0.10840000212192535, 3.6761999130249023, 4.895100116729736, -0.20730000734329224, 5.3140997886657715, 3.041100025177002, -0.20499999821186066, 4.554999828338623, 0.6875, -0.1005999967455864, -0.49410000443458557, -3.6870999336242676, 2.7265000343322754, -2.424499988555908, -3.6610000133514404, 4.277299880981445, -4.006999969482422, -1.7611000537872314, 4.287600040435791, -3.6963999271392822, 0.14820000529289246, 2.740999937057495 ]

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

-1,022.5696

null

PW91D

kJ/mol

null

-854.598736

kJ/mol

MOPAC_1106/PM7_reference

V(IV)S4O(2-) (CAVWAX)

1,106

-2

2

[O][V-2]12(SCCS2)SCCS1

3.1.0

[O-][V]12(SCCS1)SCCS2

2024.03.5

C1CS[V]2([O])(S1)SCCS2

20240905

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

V(IV)S4O(2-) (CAVWAX) H=-110.6 HR=PW91D

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

[ 23, 8, 16, 6, 6, 16, 16, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.580399990081787, 0, 0, -0.5960000157356262, 0, -2.2151999473571777, 0.3880999982357025, -1.589900016784668, -2.281599998474121, -0.2833999991416931, -2.6989998817443848, -1.486299991607666, -0.8208000063896179, -2.1308000087738037, 0.20280000567436218, -0.828499972820282, 2.1268999576568604, -0.22450000047683716, -0.33649998903274536, 2.6940999031066895, 1.479099988937378, 0.3555000126361847, 1.592900037765503, 2.267199993133545, -0.616100013256073, -0.006899999920278788, 2.2065000534057617, 0.44920000433921814, -1.8502000570297241, -3.3513998985290527, 1.4325000047683716, -1.4118000268936157, -1.9364999532699585, 0.3984000086784363, -3.552799940109253, -1.3473999500274658, -1.190000057220459, -3.0638999938964844, -1.9977999925613403, 0.323199987411499, 3.5676000118255615, 1.3575999736785889, -1.2604999542236328, 3.0271999835968018, 1.9804999828338623, 0.4196999967098236, 1.8529000282287598, 3.336899995803833, 1.3997000455856323, 1.4270000457763672, 1.9143999814987183 ]

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

-462.7504

null

PW91D

kJ/mol

null

-533.263352

kJ/mol

MOPAC_1107/PM7_reference

V(IV)S5 (CUSPOV)

1,107

0

2

C1CS[V]23(S1)SCC[S]3S2

3.1.0

C1CS[V]23(S1)SCC[S+]2S3

2024.03.5

C1CS[V]23(S1)SCC[S]2S3

20240905

[ "UHF", "PM7" ]

V(IV)S5 (CUSPOV) H=-28.8 HR=PW91D

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

[ 23, 16, 16, 16, 16, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.159899950027466, 0, 0, 0.006599999964237213, 0, -2.396899938583374, -0.28279998898506165, -0.9373999834060669, 1.8726999759674072, -0.25189998745918274, 2.0739998817443848, 0.3075999915599823, -1.5218000411987305, -0.9081000089645386, -1.3136999607086182, 1.7216999530792236, -1.5942000150680542, -0.9146999716758728, 1.3392000198364258, -1.2908999919891357, -2.3534998893737793, -1.8838000297546387, 0.05889999866485596, 1.7281999588012695, -1.8912999629974365, 1.3818999528884888, 0.9483000040054321, -2.1152000427246094, 0.27799999713897705, 2.803100109100342, -2.714200019836426, -0.611299991607666, 1.4019999504089355, -2.232300043106079, 2.1956000328063965, 1.6404999494552612, -2.6617000102996826, 1.3870999813079834, 0.13950000703334808, 0.9812999963760376, -2.274399995803833, -0.39399999380111694, 2.663599967956543, -2.1981000900268555, -0.8779000043869019, 2.1998000144958496, -0.8877999782562256, -2.936199903488159, 1.016800045967102, -2.2077999114990234, -2.8924999237060547 ]

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

-120.4992

null

PW91D

kJ/mol

null

-241.596712

kJ/mol

MOPAC_1108/PM7_reference

V(V)2O8N4 (CEKHUV)

1,108

0

1

O=C(C(=O)O[V](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)([O])[O])O[V](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)([O])[O]

3.1.0

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

2024.03.5

C1=C[CH]N(C=C1)[V](N2C=CC=C[CH]2)([O])([O])OC(=O)C(=O)O[V](N3C=CC=C[CH]3)(N4C=CC=C[CH]4)([O])[O]

20240905

[ "PULAY", "PM7" ]

V(V)2O8N4 (CEKHUV) H=-352.9 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 ]

[ 23, 8, 8, 7, 6, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 23, 8, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8, 8, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8935999870300293, 0, 0, 4.229599952697754, 2.2460999488830566, 0, 0.3912999927997589, -2.2160000801086426, 0.24619999527931213, 3.172300100326538, 0.05130000039935112, -0.1615999937057495, -0.9534000158309937, -0.24199999868869781, -1.2382999658584595, -0.5706999897956848, 0.18150000274181366, 1.4456000328063965, 0.26989999413490295, 2.188199996948242, -0.34209999442100525, -0.7257000207901001, -2.9375, -0.01899999938905239, 1.566100001335144, -4.2600998878479, 0.7281000018119812, -0.7401999831199646, -4.334099769592285, 0.06440000236034393, 1.514299988746643, -2.863800048828125, 0.6266999840736389, 0.4251999855041504, -5.001299858093262, 0.4377000033855438, -0.6588000059127808, 2.7813000679016113, -1.1330000162124634, 1.1088000535964966, 2.968400001525879, 0.38690000772476196, 1.055899977684021, 4.362599849700928, 0.33799999952316284, 0.10239999741315842, 4.973700046539307, -0.47909998893737793, -0.7692000269889832, 4.182400226593018, -1.2135000228881836, -1.6353000402450562, -2.373300075531006, -0.3107999861240387, 2.492000102996826, -4.745200157165527, 1.0302000045776367, -1.651900053024292, -4.881700038909912, -0.16050000488758087, 2.4014999866485596, -2.238800048828125, 0.8519999980926514, 0.4399999976158142, -6.089600086212158, 0.505299985408783, -1.336300015449524, 2.121999979019165, -1.7131999731063843, 1.8355000019073486, 2.4467999935150146, 1.0338000059127808, 1.7474000453948975, 4.9552001953125, 0.9302999973297119, 0.044199999421834946, 6.059899806976318, -0.534600019454956, -1.516800045967102, 4.618500232696533, -1.8703999519348145, 3.918299913406372, -0.8855000138282776, -0.00009999999747378752, 1.9700000286102295, 1.9848999977111816, -3.3027000427246094, 3.129699945449829, 1.6791000366210938, -1.8339999914169312, 3.595900058746338, 1.4505000114440918, -0.652899980545044, 2.773699998855591, 4.072700023651123, -2.987299919128418, 2.109299898147583, 4.9166998863220215, -3.815700054168701, 2.3124001026153564, 6.3003997802734375, -3.77620005607605, 3.2267000675201416, 6.823400020599365, -2.863100051879883, 3.9217000007629395, 5.955399990081787, -2.0267999172210693, 3.674799919128418, 4.5792999267578125, -2.1184000968933105, 4.214200019836426, 3.853100061416626, -1.4778000116348267, 4.649499893188477, 6.326600074768066, -1.3082000017166138, 3.3970999717712402, 7.898799896240234, -2.809000015258789, 1.760599970817566, 6.94920015335083, -4.4517998695373535, 1.389299988746643, 4.4654998779296875, -4.530300140380859, 2.699700117111206, 1.7632999420166016, -4.6682000160217285, 0.47749999165534973, 2.5044000148773193, -3.244499921798706, 1.4674999713897705, -0.1736000031232834, -3.0406999588012695, 2.3940000534057617, -1.1503000259399414, -2.8633999824523926, 2.0845999717712402, -2.503499984741211, -3.0118000507354736, 0.7825000286102295, -2.8631999492645264, -3.3643999099731445, -0.16519999504089355, -1.868899941444397, -3.5636000633239746, 0.20360000431537628, -0.5220000147819519, -3.3875999450683594, -0.5339000225067139, 0.2944999933242798, -3.5362000465393066, -1.1919000148773193, -2.1068999767303467, -3.8285000324249268, 0.5178999900817871, -3.9130001068115234, -3.483799934387207, 2.850600004196167, -3.2581000328063965, -2.8559999465942383, 3.4154999256134033, -0.823199987411499, -2.6029999256134033 ]

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

-1,476.5336

null

PW91D

kJ/mol

null

-1,418.409472

kJ/mol

MOPAC_1109/PM7_reference

V(V)Br4O(-) (BEVXIJ)

1,109

-1

1

[O][V-](Br)(Br)(Br)Br

3.1.0

[O-][V](Br)(Br)(Br)Br

2024.03.5

[O][V](Br)(Br)(Br)Br

20240905

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

V(V)Br4O(-) (BEVXIJ) H=-211.6 HR=PW91D

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

[ 23, 8, 35, 35, 35, 35 ]

[ "V", "O", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.563099980354309, 0, 0, -0.6464999914169312, 0, -2.402600049972534, -0.616100013256073, -2.412400007247925, 0.0071000000461936, -0.614799976348877, 0.0010999999940395355, 2.410099983215332, -0.6000000238418579, 2.414400100708008, 0.0027000000700354576 ]

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

-885.3344

null

PW91D

kJ/mol

null

-909.103704

kJ/mol

MOPAC_1110/PM7_reference

V(V)O4N2(-) (BALLIJ)

1,110

-1

1

[O][V-]12([O])(OC3=CC=CC4=CC=CN1[C]34)OC1=C3N2C=CC=C3[CH]C=C1

3.1.0

[O-][V]12([O-])(OC3=CC=CC4=CC=CN1[C-]43)OC1=C3C(=CC=CN32)[CH-]C=C1

2024.03.5

C1=CC2=CC=CN3[C]2C(=C1)O[V]34(N5C=CC=C6[CH]C=CC(=C65)O4)([O])[O]

20240905

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

V(V)O4N2(-) (BALLIJ) H=-190.2 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 ]

[ 23, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5839999914169312, 0, 0, -0.31150001287460327, 0, -2.10509991645813, -2.212399959564209, 0.7214999794960022, -0.34529998898506165, -3.154400110244751, 1.0515999794006348, 0.5275999903678894, -4.530099868774414, 1.121999979019165, 0.15919999778270721, -4.9004998207092285, 0.847100019454956, -1.1324000358581543, -4.1940999031066895, 0.18279999494552612, -3.438800096511841, -3.164799928665161, -0.17589999735355377, -4.293900012969971, -1.837399959564209, -0.25270000100135803, -3.8780999183654785, -1.4958000183105469, 0.03400000184774399, -2.54229998588562, -3.909899950027466, 0.48339998722076416, -2.089600086212158, -2.573499917984009, 0.4275999963283539, -1.6324000358581543, -0.6510999798774719, -1.3823000192642212, 0.41760000586509705, -0.43070000410079956, 1.096500039100647, 1.7699999809265137, 0.19200000166893005, 2.2781999111175537, -0.5648000240325928, -0.07360000163316727, 2.3066999912261963, 1.8319000005722046, 0.5224000215530396, 2.855799913406372, -1.7116999626159668, 0.2696000039577484, 3.006200075149536, 0.5918999910354614, -0.02239999920129776, 3.0385000705718994, 3.0336999893188477, 0.9430000185966492, 4.216800212860107, -1.7750999927520752, 0.6651999950408936, 4.3628997802734375, 0.6233999729156494, 0.3617999851703644, 4.377900123596191, 3.022700071334839, 1.0080000162124634, 4.959799766540527, -0.6240000128746033, 0.7020000219345093, 5.045899868011475, 1.8579000234603882, -2.834700107574463, 1.2685999870300293, 1.5570000410079956, -5.258900165557861, 1.3955999612808228, 0.9138000011444092, -5.9375, 0.8967000246047974, -1.4478000402450562, -5.213200092315674, 0.2305999994277954, -3.7904000282287598, -3.398699998855591, -0.4090000092983246, -5.333099842071533, -1.0506000518798828, -0.5467000007629395, -4.55810022354126, 0.4632999897003174, 2.2411000728607178, -2.6214001178741455, -0.27160000801086426, 2.532099962234497, 3.955199956893921, 1.2027000188827515, 4.638299942016602, -2.7395999431610107, 0.39660000801086426, 4.916299819946289, 3.9702999591827393, 1.3188999891281128, 5.999300003051758, -0.6370000243186951, 0.9997000098228455, 6.082799911499023, 1.882200002670288 ]

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

-795.7968

null

PW91D

kJ/mol

null

-719.560136

kJ/mol

MOPAC_1111/PM7_reference

V(V)O6(3-) (AOXOVA)

1,111

-3

1

[O][V-3](OC(=O)C(=O)[O])(OC(=O)C(=O)[O])[O]

3.1.0

O=C([O-])C(=O)O[V]([O-])([O-])OC(=O)C(=O)[O-]

2024.03.5

C(=O)(C(=O)O[V]([O])([O])OC(=O)C(=O)[O])[O]

20240905

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

V(V)O6(3-) (AOXOVA) H=-409.0 HR=PW91D

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

[ 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6 ]

[ "V", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C" ]

[ 0, 0, 0, 1.5987000465393066, 0, 0, -0.8004000186920166, 0, -1.3841999769210815, -0.490200012922287, -1.6390000581741333, 0.8460000157356262, -0.6776999831199646, -3.5536000728607178, 3.3826000690460205, -2.515399932861328, 3.499500036239624, 2.444999933242798, -0.48170000314712524, 1.6377999782562256, 0.8510000109672546, -0.4828000068664551, 3.5961999893188477, 3.3566999435424805, -0.17669999599456787, -3.754499912261963, 0.3303000032901764, -0.31869998574256897, 3.7528998851776123, 0.2687000036239624, -2.599400043487549, -3.5666000843048096, 2.2513999938964844, -0.6262000203132629, -2.9066998958587646, 1.0888999700546265, -0.6503999829292297, 2.9035000801086426, 1.0842000246047974, -1.3894000053405762, -3.360300064086914, 2.391400098800659, -1.2893999814987183, 3.350399971008301, 2.4535999298095703 ]

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

-1,711.256

null

PW91D

kJ/mol

null

-1,783.015784

kJ/mol

MOPAC_1112/PM7_reference

V(V)S6O (BIRYOO10)

1,112

0

1

CCOC12S[S]3[V]42([S](S1)C4([S])OCC)([O])C3([S])OCC

3.1.0

CCOC12S[S+]3C([S-])(OCC)[V]314([O-])[S+](S2)C4([S-])OCC

2024.03.5

CCOC1([S])[S]2SC3(OCC)S[S]4C(OCC)([S])[V]1324[O]

20240905

[ "PULAY", "RELSCF=100", "PM7" ]

V(V)S6O (BIRYOO10) H=-209.8 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 ]

[ 23, 16, 16, 16, 16, 16, 16, 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 ]

[ "V", "S", "S", "S", "S", "S", "S", "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" ]

[ 0, 0, 0, 2.38100004196167, 0, 0, 0.4997999966144562, 0, -2.4237000942230225, 0.18700000643730164, 2.370699882507324, -0.20430000126361847, -1.4622000455856323, 0.23899999260902405, -1.6995999813079834, -1.823699951171875, 0.19059999287128448, 1.5582000017166138, 1.1038999557495117, 0.4821000099182129, 1.9717999696731567, -0.22210000455379486, -1.569200038909912, 0.043800000101327896, 2.1305999755859375, -2.032099962234497, -1.5575000047683716, -2.500499963760376, 2.282399892807007, -0.5773000121116638, -0.17059999704360962, -1.5887999534606934, 2.83489990234375, 1.659600019454956, -0.8274000287055969, -1.2613999843597412, -1.2818000316619873, 1.7724000215530396, -0.6891000270843506, -0.37540000677108765, -0.45750001072883606, 2.205699920654297, 1.2480000257492065, -3.0989999771118164, -1.9688999652862549, 2.213200092315674, -4.270500183105469, -2.0829999446868896, -2.686000108718872, 3.4704999923706055, 0.23720000684261322, -4.197700023651123, 3.6022000312805176, 0.2572999894618988, -1.2301000356674194, -2.58240008354187, 2.8850998878479004, -0.5286999940872192, -3.755000114440918, 3.5480000972747803, 0.47769999504089355, -3.267400026321411, -1.1929999589920044, 0.7746999859809875, -2.8385000228881836, -2.928999900817871, 1.6764999628067017, -5.192200183868408, -2.335099935531616, 2.9756999015808105, -4.092700004577637, -2.852099895477295, 2.7437000274658203, -4.437399864196777, -1.1337000131607056, -2.180000066757202, 4.313399791717529, -0.26579999923706055, -2.258500099182129, 3.310699939727783, 1.2443000078201294, -4.612199783325195, 3.7086000442504883, -0.7541000247001648, -4.505099773406982, 4.478300094604492, 0.8418999910354614, -4.672800064086914, 2.7181999683380127, 0.7092999815940857, -1.5644999742507935, -2.814500093460083, 1.8562999963760376, -2.0657999515533447, -2.1742000579833984, 3.4790000915527344, 0.3594000041484833, -4.060500144958496, 2.9737000465393066, -0.1867000013589859, -3.504499912261963, 4.5609002113342285, -1.1973999738693237, -4.621500015258789, 3.615299940109253 ]

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

-877.8032

null

PW91D

kJ/mol

null

-793.989312

kJ/mol

MOPAC_1113/PM7_reference

VC10 (COGXOL)

1,113

0

2

[CH2][C](C1[C](C)C[V]21C[C](C2[C](C)[CH2])C)C

3.1.0

[CH2-][C-](C)C1[C-](C)C[V]12C[C-](C)C2[C-]([CH2-])C

2024.03.5

C[C]([CH2])C1[C](C)C[V]12C[C](C)C2[C](C)[CH2]

20240905

[ "UHF", "PM7" ]

VC10 (COGXOL) H=28.7 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 ]

[ 23, 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, 6 ]

[ "V", "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", "C" ]

[ 0, 0, 0, 2.267899990081787, 0, 0, -1.336300015449524, 0, -1.7206000089645386, 0.05550000071525574, 1.4378999471664429, 1.6966999769210815, 0.012500000186264515, 2.1219000816345215, 0.48410001397132874, 2.3166000843048096, -1.728600025177002, 1.8079999685287476, -0.7930999994277954, 1.9758000373840332, 2.825500011444092, 0.2345999926328659, -1.9005000591278076, -1.2247999906539917, -0.21410000324249268, -0.8532999753952026, -2.018899917602539, -2.158099889755249, 0.023600000888109207, -0.5374000072479248, -1.9574999809265137, -0.6601999998092651, 0.6603999733924866, 0.489300012588501, -0.5691999793052673, -3.3245999813079834, -3.358599901199341, 0.9372000098228455, -0.6209999918937683, 2.237600088119507, 1.0363999605178833, -0.36059999465942383, 2.9719998836517334, -0.5922999978065491, -0.5770000219345093, 0.6491000056266785, -0.14270000159740448, 3.0371999740600586, -0.6204000115394592, 2.9955999851226807, 0.3515999913215637, 0.7551000118255615, 2.060800075531006, -0.3529999852180481, 3.1723999977111816, -2.1138999462127686, 1.2371000051498413, 2.654900074005127, -1.5716999769210815, 2.8429999351501465, 1.5465999841690063, -2.5134999752044678, 1.8209999799728394, -0.1451999992132187, 2.4491000175476074, 3.579900026321411, -1.3631000518798828, 1.1800999641418457, 3.32450008392334, -1.5154000520706177, 2.729300022125244, 2.485300064086914, 1.1124000549316406, -2.4804999828338623, -1.492400050163269, -0.35249999165534973, -2.4075000286102295, -0.44760000705718994, -1.6735999584197998, 0.6453999876976013, -2.543100118637085, -1.3042000532150269, -1.5600999593734741, 0.8276000022888184, -2.6364998817443848, -0.5378999710083008, 1.499899983406067, 1.4768999814987183, -1.0478999614715576, -3.3745999336242676, -0.11339999735355377, -0.9578999876976013, -4.160399913787842, 0.63919997215271, 0.5067999958992004, -3.489799976348877, -3.0943000316619873, 1.9212000370025635, -1.0331000089645386, -3.8245999813079834, 1.1087000370025635, 0.3578999936580658, -4.118599891662598, 0.4893999993801117, -1.280400037765503, 1.7822999954223633, -0.4415000081062317, 1.2246999740600586, 0.7889999747276306, 0.23639999330043793, 2.0160999298095703 ]

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

120.0808

null

PW91D

kJ/mol

null

82.554504

kJ/mol

MOPAC_1114/PM7_reference

VC10(+) (BOBHIJ)

1,114

1

[O][C][V+]1([C][O])([C][O])([C][O])C2C(=C(C1C(=C2C)C)C)C

3.1.0

CC1=C(C)C2C(C)=C(C)C1[V]2([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC1=C(C)C2C(=C(C)C1[V]2([C][O])([C][O])([C][O])[C][O])C

20240905

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

VC10(+) (BOBHIJ) H=-20.4 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 ]

[ 23, 6, 8, 6, 8, 8, 8, 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 ]

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

[ 0, 0, 0, 1.9708000421524048, 0, 0, 3.1198999881744385, 0, 0, -1.079300045967102, -1.7056000232696533, 1.0233999490737915, 0.3880999982357025, 0.120899997651577, 3.072499990463257, 0.23589999973773956, 1.4329999685287476, -2.7390999794006348, -2.4172000885009766, 1.9141000509262085, 0.3955000042915344, 0.2906999886035919, 0.23770000040531158, 1.9323999881744385, 0.22660000622272491, 1.034999966621399, -1.6598000526428223, -1.4423999786376953, 1.31659996509552, 0.2770000100135803, -1.958299994468689, -1.1684000492095947, 0.04960000142455101, -1.4799000024795532, -0.9358999729156494, -1.2857999801635742, -0.20329999923706055, -1.4713000059127808, -1.7034000158309937, 0.6567000150680542, -2.055000066757202, -0.7397000193595886, 0.2685999870300293, -2.0618999004364014, 0.644599974155426, -1.5735000371932983, -2.1203999519348145, 2.370300054550171, -3.411799907684326, -0.9811999797821045, 0.33079999685287476, 0.07090000063180923, -1.5952999591827393, -3.166300058364868, 1.8865000009536743, -2.7987000942230225, -1.1410000324249268, -2.204900026321411, -0.640999972820282, -2.064500093460083, 0.8842999935150146, -2.6289000511169434, 1.3645999431610107, -0.7631000280380249, -2.3113999366760254, 3.0936999320983887, -2.2507998943328857, -1.3875999450683594, 2.8371999263763428, -2.1442999839782715, -3.0683999061584473, 2.2890000343322754, -3.6203999519348145, -0.5706999897956848, 1.3321000337600708, -3.9179999828338623, -0.3240000009536743, -0.3955000042915344, -3.9347000122070312, -1.9592000246047974, 0.2800000011920929, -0.15629999339580536, -2.625999927520752, -3.5083999633789062, 1.1210999488830566, -1.4017000198364258, -3.436800003051758, -0.5460000038146973, -0.9225999712944031, -3.7855000495910645, 2.588200092315674, -2.9683001041412354, -0.3077999949455261, 2.455899953842163, -2.310699939727783, -1.9485000371932983, 1.6109999418258667, -3.8052000999450684, -1.5206999778747559 ]

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

-85.3536

null

PW91D

kJ/mol

null

-98.49136

kJ/mol

MOPAC_1115/PM7_reference

VC11O (BEYRIG)

1,115

0

2

[CH2]O[V]12(C3C=CC1[CH]3)C1C=CC2[CH]1

3.1.0

[CH2-]O[V]12(C3C=CC1[CH-]3)C1C=CC2[CH-]1

2024.03.5

[CH2]O[V]12(C3C=CC1[CH]3)C4C=CC2[CH]4

20240905

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

VC11O (BEYRIG) H=1.5 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 ]

[ 23, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 1.7143000364303589, 0, 0, -1.1167000532150269, 0, -1.9605000019073486, 3.0208001136779785, -0.03849999979138374, 0.0012000000569969416, 0.2538999915122986, 1.7919000387191772, -1.4012999534606934, -0.98089998960495, 1.920799970626831, -0.6654999852180481, -1.8497999906539917, 0.8500000238418579, -1.0769000053405762, -1.0736000537872314, -1.6908999681472778, 1.0434000492095947, -1.8544000387191772, -0.5148000121116638, 1.2627999782562256, -1.0332000255584717, 0.4415999948978424, 1.9575999975204468, 0.2215999960899353, -0.20000000298023224, 2.267199993133545, 0.20270000398159027, -1.5090999603271484, 1.7015000581741333, -1.5152000188827515, -0.8418999910354614, -2.511699914932251, 0.8985999822616577, 0.2808000147342682, -2.9286000728607178, 1.0505000352859497, 2.5232999324798584, -1.4220000505447388, -1.2770999670028687, 2.7850000858306885, -0.0868000015616417, -2.9065001010894775, 0.7807999849319458, -0.8604000210762024, -1.4292000532150269, -2.6233999729156494, 0.6237999796867371, -2.9121999740600586, -0.41130000352859497, 1.0671000480651855, -1.3731000423431396, 1.3827999830245972, 2.367000102996826, 0.9919999837875366, 0.2069000005722046, 2.9082999229431152, 0.9498000144958496, -2.27810001373291, 1.8413000106811523, 3.531100034713745, 0.7649000287055969, 0.48170000314712524, 3.48580002784729, -0.8694000244140625, -0.47859999537467957, 0.1785999983549118, 0.6068000197410583, -2.1905999183654785 ]

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

6.276

null

PW91D

kJ/mol

null

1.468584

kJ/mol

MOPAC_1116/PM7_reference

VC12(+) (CCPZRB)

1,116

1

[O][C][V+](C1C=CC=C1)(C1C=CC=C1)[C][O]

3.1.0

[O-][C-2][V]([C-2][O-])(C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[V]([C][O])([C][O])C2C=CC=C2

20240905

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

VC12(+) (CCPZRB) H=88.2 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 ]

[ 23, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.0485000610351562, 0, 0, 0.2619999945163727, 0, -2.030400037765503, 3.1912999153137207, -0.04270000010728836, 0.031199999153614044, -0.210999995470047, 2.125499963760376, -0.7391999959945679, 0.7150999903678894, 2.1143999099731445, 0.36820000410079956, -0.00039999998989515007, 1.6787999868392944, 1.5383000373840332, -1.3621000051498413, 1.427899956703186, 1.1574000120162964, -1.4947999715805054, 1.698199987411499, -0.24570000171661377, -1.4884999990463257, -1.7023999691009521, -0.25290000438690186, -1.3579000234603882, -1.436900019645691, 1.1512999534606934, 0.00430000014603138, -1.6842999458312988, 1.532099962234497, 0.7225000262260437, -2.1126999855041504, 0.3612000048160553, -0.2029000073671341, -2.122999906539917, -0.7472000122070312, -2.4289000034332275, -1.7802000045776367, -0.794700026512146, -2.184799909591675, -1.2847000360488892, 1.8422000408172607, 0.37139999866485596, -1.743499994277954, 2.5546998977661133, 1.686400055885315, -2.6201000213623047, 0.3714999854564667, -0.03759999945759773, -2.641900062561035, -1.690600037574768, -0.0471000000834465, 2.6454999446868896, -1.6820000410079956, 1.677899956703186, 2.623800039291382, 0.3801000118255615, 0.3671000003814697, 1.7355999946594238, 2.5606000423431396, -2.1886000633239746, 1.271299958229065, 1.8476999998092651, -2.4356000423431396, 1.7747999429702759, -0.7865999937057495, 0.3046000003814697, -0.0203000009059906, -3.1735000610351562 ]

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

369.0288

null

PW91D

kJ/mol

null

458.00156

kJ/mol

MOPAC_1117/PM7_reference

VC8S (CUDNIY)

1,117

0

1

[O][C][V](C1[CH]C=C[CH]1)([S](C)C)([C][O])[C][O]

3.1.0

C[S+](C)[V]([C-2][O-])([C-2][O-])([C-2][O-])C1[CH-]C=C[CH-]1

2024.03.5

C[S](C)[V]([C][O])([C][O])([C][O])C1[CH]C=C[CH]1

20240905

[ "PM7" ]

VC8S (CUDNIY) H=-109.0 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 ]

[ 23, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8 ]

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

[ 0, 0, 0, 2.137399911880493, 0, 0, -0.9046000242233276, 1.651900053024292, 0, -1.940500020980835, -0.5789999961853027, -0.7242000102996826, 0.2328999936580658, 0.35499998927116394, -1.8294999599456787, 0.23469999432563782, 0.35510000586509705, 1.829699993133545, -0.9898999929428101, -1.6022000312805176, -1.1614999771118164, -0.4399000108242035, -2.225399971008301, 0.00139999995008111, -0.9872000217437744, -1.6016000509262085, 1.1653000116348267, -1.9386999607086182, -0.5787000060081482, 0.7293999791145325, 3.3705999851226807, 0.006599999964237213, -1.3823000192642212, 3.369999885559082, 0.0066999997943639755, 1.3830000162124634, -2.7109999656677246, -0.14659999310970306, -1.3494999408721924, -0.9246000051498413, -1.989400029182434, -2.171299934387207, 0.20589999854564667, -3.0943000316619873, 0.0012000000569969416, -0.9218999743461609, -1.988700032234192, 2.174999952316284, -2.7072999477386475, -0.1467999964952469, 1.357200026512146, 2.848099946975708, 0.03880000114440918, -2.3452999591827393, 3.979099988937378, -0.9017999768257141, -1.356600046157837, 4.026700019836426, 0.879800021648407, -1.319100022315979, 2.8469998836517334, 0.06040000170469284, 2.344899892807007, 4.040800094604492, 0.8676999807357788, 1.3086999654769897, 3.962899923324585, -0.9124000072479248, 1.37090003490448, 0.24089999496936798, 0.476500004529953, -2.9907000064849854, -1.7175999879837036, 2.48580002784729, -0.0010999999940395355, 0.23919999599456787, 0.4749999940395355, 2.9909000396728516 ]

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

-456.056

null

PW91D

kJ/mol

null

-497.377184

kJ/mol

MOPAC_1118/PM7_reference

VCp2Cl (DCPVCL)

1,118

0

1

Cl[V]12(C3C=CC1[CH]3)C1C=CC2[CH]1

3.1.0

Cl[V]12(C3C=CC1[CH-]3)C1C=CC2[CH-]1

2024.03.5

C1=CC2[CH]C1[V]23(C4C=CC3[CH]4)Cl

20240905

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

VCp2Cl (DCPVCL) H=4.3 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, 17, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1 ]

[ "V", "Cl", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1493000984191895, 0, 0, -1.648300051689148, 0, -1.561900019645691, -0.37940001487731934, -0.1469999998807907, -2.2237000465393066, 0.3824999928474426, 1.0484000444412231, -1.9945000410079956, -1.8528000116348267, -0.6007999777793884, 1.2117999792099, -1.0621999502182007, -1.7640999555587769, 0.9254999756813049, 0.20759999752044678, -1.6116000413894653, 1.594099998474121, -2.503200054168701, -0.6500999927520752, -1.6897000074386597, -0.11209999769926071, -0.9429000020027161, -2.908099889755249, 1.3171000480651855, 1.3077000379562378, -2.4800000190734863, -2.9100000858306885, -0.49050000309944153, 1.0104000568389893, -1.419100046157837, -2.6742000579833984, 0.4611000120639801, 0.9616000056266785, -2.3833999633789062, 1.6948000192642212, -1.6548999547958374, 1.2752000093460083, -0.8956000208854675, -0.38929998874664307, 1.9112999439239502, -1.1440999507904053, -1.0467000007629395, 0.30889999866485596, 1.9765000343322754, 0.2167000025510788, -0.33570000529289246, 2.2416999340057373, -2.5153000354766846, 1.7448999881744385, -0.43849998712539673, -0.1298999935388565, 2.928299903869629, -0.8762999773025513, -1.3916000127792358, 1.2237999439239502, 2.4403998851776123, 0.9776999950408936, 0.02850000001490116, 2.921799898147583 ]

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

17.9912

null

PW91D

kJ/mol

null

-4.987328

kJ/mol

MOPAC_1119/PM7_reference

Vanadium(III) EDTA

1,119

-1

1

O=C1C[N]23[V-]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[V]24(O1)(OC(=O)C3)OC(=O)C5

2024.03.5

C1C[N]23CC(=O)O[V]245([N]1(CC(=O)O4)CC(=O)O5)OC(=O)C3

20240905

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

Vanadium(III) EDTA H=-401.6 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 ]

[ 23, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2657999992370605, 0, 0, 0.40400001406669617, 0, -2.229599952697754, 0.36059999465942383, -0.35519999265670776, 1.770900011062622, 0.08940000087022781, -1.8575999736785889, -0.36980000138282776, 0.38019999861717224, 1.8573999404907227, -0.020600000396370888, -0.5479000210762024, 1.0303000211715698, -2.706199884414673, 1.830899953842163, 0.36169999837875366, -2.428999900817871, 2.7177999019622803, -0.3594000041484833, -1.3687000274658203, -1.8272000551223755, 0.9628000259399414, -1.811900019645691, -2.8643999099731445, 1.4427000284194946, -2.22189998626709, 0.121799997985363, -2.3617000579833984, -1.5537999868392944, 0.21960000693798065, -3.5492000579833984, -1.808500051498413, 2.1905999183654785, 0.09679999947547913, -3.446500062942505, 3.7825000286102295, -0.09130000323057175, -1.5400999784469604, 1.4569000005722046, -0.9642999768257141, 2.1203999519348145, 1.6754000186920166, -1.4463000297546387, 3.2130000591278076, 1.5513999462127686, 2.3610999584198, 0.1573999971151352, 1.8216999769210815, 3.5478999614715576, 0.10260000079870224, 1.954200029373169, 1.4663000106811523, -2.31820011138916, 2.632200002670288, -1.4637999534606934, -1.511299967765808, 2.70740008354187, 1.3494999408721924, 0.4205999970436096, 0.07270000129938126, -1.3508000373840332, -2.7386999130249023, 2.563499927520752, -1.0327999591827393, 1.019700050354004, -1.6776000261306763, 0.3564999997615814, -0.6694999933242798, 2.921299934387207, 1.3895000219345093, 1.5128999948501587, 3.6185998916625977, 1.695099949836731, -0.10329999774694443, 0.7545999884605408, -1.6959999799728394, -3.5387001037597656, -0.9621999859809875, -1.392899990081787, -3.1482999324798584, 2.5030999183654785, -2.0608999729156494, 0.5874000191688538, 3.5620999336242676, -0.919700026512146, 1.482800006866455, -0.1340000033378601, 2.0592000484466553, -2.572499990463257, -0.8264999985694885, 0.9138000011444092, -3.7706000804901123 ]

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

-1,680.2944

null

PW91D

kJ/mol

null

-1,729.213728

kJ/mol

MOPAC_1120/PM7_reference

W(Cp)2C (BATKIQ)

1,120

0

1

C1=C[CH]C([CH]1)[W](=Cc1ccccc1)C1C=CC=C1

3.1.0

C1=CC([W](=Cc2ccccc2)C2[CH-]C=C[CH-]2)C=C1

2024.03.5

C1=CC=C(C=C1)C=[W](C2C=CC=C2)C3[CH]C=C[CH]3

20240905

[ "PM7" ]

W(Cp)2C (BATKIQ) H=126.0 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 ]

[ 74, 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, 6 ]

[ "W", "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", "C" ]

[ 0, 0, 0, 1.893399953842163, 0, 0, 2.7263998985290527, 0, 1.1855000257492065, 0.010200000368058681, -0.6620000004768372, 2.4619998931884766, 3.9349000453948975, -1.2035000324249268, 2.9072000980377197, 4.372200012207031, 0.002300000051036477, 3.453200101852417, 3.999000072479248, 1.2063000202178955, 2.8580000400543213, 3.1830999851226807, 1.2074999809265137, 1.7307000160217285, -1.1523000001907349, -1.1353000402450562, 1.7761000394821167, -1.9002000093460083, 0.0364999994635582, 1.34660005569458, -1.1419999599456787, 1.2199000120162964, 1.7240999937057495, 0.017400000244379044, 0.7670999765396118, 2.42930006980896, 0.24969999492168427, -0.7700999975204468, -2.431299924850464, -0.9710000157356262, -1.215499997138977, -1.8306000232696533, -1.7532999515533447, -0.027499999850988388, -1.524899959564209, -0.9613000154495239, 1.139299988746643, -1.8828999996185303, 0.25519999861717224, 0.6570000052452087, -2.4637999534606934, 2.4361000061035156, 0.00039999998989515007, -0.9387000203132629, 2.7916998863220215, -2.1465001106262207, 1.3423000574111938, 4.234300136566162, -2.1445999145507812, 3.3629000186920166, 5.00600004196167, 0.0034000000450760126, 4.33519983291626, 4.348899841308594, 2.148200035095215, 3.2746999263763428, 2.901099920272827, 2.1449999809265137, 1.2584999799728394, 0.741100013256073, -1.2741999626159668, 2.961400032043457, -1.5003000497817993, -2.148200035095215, 1.7415000200271606, -2.9263999462127686, 0.03400000184774399, 1.041200041770935, -1.481600046157837, 2.233099937438965, 1.6449999809265137, 0.7544999718666077, 1.3935999870300293, 2.9010000228881836, 1.016800045967102, -1.4062999486923218, -2.8322999477386475, -1.3238999843597412, -2.2260000705718994, -1.78410005569458, -2.8041000366210938, -0.018799999728798866, -1.3173999786376953, -1.305899977684021, 2.1538000106811523, -1.8825000524520874, 1.0247000455856323, 1.2694000005722046, -2.895699977874756, 3.120699882507324, -1.2069000005722046, 1.7786999940872192 ]

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

527.184

null

PW91D

kJ/mol

null

458.955512

kJ/mol

MOPAC_1121/PM7_reference

W(Cp)C3Cl (BACFAM)

1,121

0

5

[W]C1[CH][CH]C=C1.[O][C]Cl.[C]=O.[C]=O

3.1.0

[C-2]=O.[C-2]=O.[O-][C-2]Cl.[W]C1C=C[CH-][CH-]1

2024.03.5

[C]=O.[C]=O.C1=CC([CH][CH]1)[W].[C]([O])Cl

20240905

[ "UHF", "QUINTET", "PM7" ]

W(Cp)C3Cl (BACFAM) H=-113.9 HR=PW91D

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

[ 74, 17, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 3.120300054550171, 0, 0, -0.9240000247955322, 0, -1.902400016784668, -1.089400053024292, -1.6341999769210815, 2.1826000213623047, 2.060699939727783, 1.9915000200271606, -1.2753000259399414, -0.7192999720573425, 1.615399956703186, 1.1610000133514404, 1.7085000276565552, 1.0469000339508057, -0.6699000000953674, -1.8631000518798828, -2.41129994392395, 1.309499979019165, -1.1405999660491943, -2.7126998901367188, 0.1460999995470047, 0.18299999833106995, -2.0915000438690186, 0.20360000431537628, 0.22100000083446503, -1.3645000457763672, 1.5865000486373901, -1.3717999458312988, -1.3199000358581543, 3.162100076675415, -2.8577001094818115, -2.7562999725341797, 1.5176000595092773, -1.467900037765503, -3.3415000438690186, -0.6513000130653381, 1.048200011253357, -2.6108999252319336, -0.18469999730587006, 1.11080002784729, -1.3651000261306763, 2.2011001110076904, -1.4364999532699585, -0.038100000470876694, -2.916800022125244, -1.1195000410079956, 2.455699920654297, 1.8136999607086182 ]

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

-476.5576

null

PW91D

kJ/mol

null

-460.788104

kJ/mol

MOPAC_1122/PM7_reference

W(IV)2Cl4O6 (BAKFAU)

1,122

0

1

CO[W](OC)(OC)(OC)(Cl)Cl.CO[W](OC)(Cl)Cl

3.1.0

CO[W](Cl)(Cl)(OC)(OC)OC.CO[W](Cl)(Cl)OC

2024.03.5

CO[W](OC)(Cl)Cl.CO[W](OC)(OC)(OC)(Cl)Cl

20240905

[ "UHF", "PM7" ]

W(IV)2Cl4O6 (BAKFAU) H=-432.0 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 ]

[ 74, 74, 8, 8, 17, 8, 6, 6, 6, 8, 17, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 2.6005001068115234, 0, 0, 1.3588000535964966, 0, -1.7404999732971191, -1.249899983406067, -1.023800015449524, -1.0528000593185425, 1.792099952697754, 1.7431000471115112, 1.746000051498413, -1.5785000324249268, 0.7529000043869019, 0.8019000291824341, 1.4682999849319458, 0.20160000026226044, -3.104099988937378, -1.0856000185012817, -1.9895000457763672, -2.046799898147583, -1.9220000505447388, 1.6820000410079956, 1.7750999927520752, 1.361199975013733, -1.738700032234192, -0.045099999755620956, 4.045300006866455, -1.3650000095367432, -1.4185999631881714, 3.642699956893921, -0.6847000122070312, 1.451799988746643, 3.65939998626709, 1.451200008392334, -0.6614000201225281, 1.4793000221252441, -3.115299940109253, -0.025800000876188278, 3.533900022506714, -0.9801999926567078, 2.8078999519348145, 3.740499973297119, 2.839900016784668, -0.5928999781608582, -1.518399953842163, -2.918800115585327, -1.6533000469207764, -0.019300000742077827, -2.111299991607666, -2.291300058364868, -1.6575000286102295, -1.6353000402450562, -2.915299892425537, -1.8732000589370728, 2.680000066757202, 1.3164000511169434, -1.2307000160217285, 1.5944000482559204, 2.625999927520752, -2.948899984359741, 1.4325000047683716, 2.074899911880493, 3.1287999153137207, -0.10379999876022339, 3.33489990234375, 2.878499984741211, -1.8557000160217285, 2.914299964904785, 4.556700229644775, -1.2039999961853027, 3.140199899673462, 4.462699890136719, 3.1287999153137207, -1.3681000471115112, 2.7460999488830566, 3.265700101852417, -0.7936000227928162, 4.100200176239014, 3.1120998859405518, 0.40880000591278076, 2.093100070953369, 1.0918999910354614, -3.266700029373169, 1.9364999532699585, -0.6894000172615051, -3.543100118637085, 0.4584999978542328, 0.36320000886917114, -3.5007998943328857, 2.2451999187469482, -3.37719988822937, 0.7179999947547913, 1.7803000211715698, -3.4507999420166016, -1.0268000364303589, 0.5048999786376953, -3.528700113296509, 0.26420000195503235, 0.04659999907016754, 2.283799886703491, -0.9521999955177307, 0.10170000046491623, -1.0032999515533447, 2.268899917602539 ]

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

-1,807.488

null

PW91D

kJ/mol

null

-2,017.830232

kJ/mol

MOPAC_1123/PM7_reference

WC6 (BMCBCW)

1,123

0

1

C[C][W]([C][O])([C][O])([C][O])([C][O])Br

3.1.0

C[C-2][W](Br)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C[C][W]([C][O])([C][O])([C][O])([C][O])Br

20240905

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

WC6 (BMCBCW) H=-130.7 HR=PW91D

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

[ 74, 35, 6, 6, 8, 6, 8, 6, 8, 6, 8, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.681299924850464, 0, 0, 0.16380000114440918, 0, -2.1087000370025635, -1.9644999504089355, 0.004999999888241291, 0.005499999970197678, 0.20960000157356262, 0.011300000362098217, -3.250999927520752, 0.16099999845027924, -2.108099937438965, 0.0024999999441206455, 0.19949999451637268, -3.2506000995635986, 0.015599999576807022, 0.18039999902248383, 0.0010999999940395355, 2.106100082397461, 0.23180000483989716, 0.002199999988079071, 3.248199939727783, 0.17260000109672546, 2.1077001094818115, 0.0008999999845400453, 0.2371000051498413, 3.248800039291382, 0.025100000202655792, -3.803100109100342, 0.4284999966621399, -0.9174000024795532, -3.795099973678589, 0.6049000024795532, 0.8431000113487244, -3.801300048828125, -1.0081000328063965, 0.11559999734163284, -3.3777999877929688, 0.007600000128149986, 0.011900000274181366 ]

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

-546.8488

null

PW91D

kJ/mol

null

-634.704432

kJ/mol

MOPAC_1124/PM7_reference

WF4SN (CAGBER)

1,124

0

1

C[C][N][W]([S])(F)(F)(F)F

3.1.0

C[C-2][N-][W](F)(F)(F)(F)[S-]

2024.03.5

C[C][N][W](F)(F)(F)(F)[S]

20240905

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

WF4SN (CAGBER) H=-257.1 HR=PW91D

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

[ 74, 16, 9, 9, 7, 6, 6, 9, 9, 1, 1, 1 ]

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

[ 0, 0, 0, 2.028700113296509, 0, 0, -0.5414999723434448, 0, -1.8406000137329102, -0.5370000004768372, -1.8422000408172607, -0.0013000000035390258, -2.343100070953369, -0.0007999999797903001, 0.0031999999191612005, -3.49429988861084, -0.010599999688565731, 0.013899999670684338, -4.924300193786621, -0.02070000022649765, 0.025200000032782555, -0.5370000004768372, 1.8417999744415283, 0.0008999999845400453, -0.5394999980926514, -0.002099999925121665, 1.8414000272750854, -5.355599880218506, 0.7627999782562256, -0.6352999806404114, -5.340400218963623, -0.9922000169754028, -0.3203999996185303, -5.337399959564209, 0.15800000727176666, 1.0419000387191772 ]

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

-1,075.7064

null

PW91D

kJ/mol

null

-1,074.564168

kJ/mol

MOPAC_1125/PM7_reference

Xenon tetrafluoride

1,125

0

1

[F].[F].[F].[F].[Xe]

3.1.0

[F-].[F-].[F-].[F-].[Xe]

2024.03.5

[F].[F].[F].[F].[Xe]

20240905

[ "SYMMETRY", "PM7" ]

Xenon tetrafluoride H=-40 HR=GUESS

[ 1, 2, 3, 4, 5 ]

[ 54, 9, 9, 9, 9 ]

[ "Xe", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.930400013923645, 0, 0, -1.930400013923645, 0, -0.011800000444054604, -0.01209999993443489, 0.810699999332428, 1.7518999576568604, 0.010999999940395355, -0.8116999864578247, -1.7513999938964844 ]

[]

-167.36

null

GUESS

kJ/mol

null

-164.100664

kJ/mol

MOPAC_1126/PM7_reference

Y(Cp)2CN (CIGZEX)

1,126

0

1

C[N]1(C)Cc2c([Y]1(C1C=CC=C1)C1C=CC=C1)cccc2

3.1.0

C[N+]1(C)Cc2ccccc2[Y]1(C1C=CC=C1)C1C=CC=C1

2024.03.5

C[N]1(C)CC2=CC=CC=C2[Y]1(C3C=CC=C3)C4C=CC=C4

20240905

[ "PM7" ]

Y(Cp)2CN (CIGZEX) H=8.1 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 ]

[ 39, 7, 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, 6 ]

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

[ 0, 0, 0, 2.579200029373169, 0, 0, 0.9574999809265137, 0, -2.4291999340057373, 0.6004999876022339, 2.7091000080108643, 2.2469000816345215, 2.9925999641418457, -0.321399986743927, -3.6649999618530273, 2.321899890899658, 0.0494999997317791, -4.831200122833252, 0.9717000126838684, 0.3946000039577484, -4.7870001792907715, 0.2842999994754791, 0.3727000057697296, -3.5678000450134277, 3.010999917984009, -0.8004000186920166, -1.2001999616622925, 3.062700033187866, 1.401900053024292, -0.12060000002384186, 3.111999988555908, -0.6164000034332275, 1.2431999444961548, -0.5396999716758728, 1.9153000116348267, 2.359800100326538, -1.3385000228881836, 2.099299907684326, 1.1708999872207642, -0.6496999859809875, 3.0738000869750977, 0.366100013256073, 0.5296000242233276, 3.428100109100342, 1.0181000232696533, 0.4634999930858612, -2.6124000549316406, 2.396899938583374, -0.7746999859809875, -1.9911999702453613, 2.248699903488159, -1.2634999752044678, -2.2667999267578125, 0.9189000129699707, -0.2879999876022339, -3.125, 0.2985000014305115, 0.7634000182151794, -3.3150999546051025, 1.1927000284194946, 4.043700218200684, -0.5878999829292297, -3.7118000984191895, 2.856100082397461, 0.06909999996423721, -5.778200149536133, 0.45719999074935913, 0.6802999973297119, -5.699900150299072, -0.765500009059906, 0.647599995136261, -3.541100025177002, 2.7504000663757324, -1.871000051498413, -1.010200023651123, 4.112599849700928, -0.7591000199317932, -1.3301000595092773, 4.158400058746338, 1.4936000108718872, -0.10559999942779541, 2.705899953842163, 1.8345999717712402, -1.0753999948501587, 2.6510000228881836, 2.012399911880493, 0.7067999839782715, 4.2067999839782715, -0.7257999777793884, 1.251099944114685, 2.6682000160217285, -1.624400019645691, 1.378100037574768, 2.829200029373169, -0.0027000000700354576, 2.116300106048584, 1.381600022315979, 2.801500082015991, 2.9672999382019043, -0.821399986743927, 1.3162000179290771, 3.197499990463257, -2.3694000244140625, 1.843500018119812, 1.080899953842163, -1.0169999599456787, 3.4798998832702637, -0.5504999756813049, 1.2497999668121338, 4.139699935913086, 0.6816999912261963, 1.0742000341415405, -2.6064000129699707, 3.2715001106262207, -1.3098000288009644, -1.4478000402450562, 2.9960999488830566, -2.2751998901367188, -2.1563000679016113, 0.6025000214576721, -0.3887999951839447, -3.564500093460083, -0.669700026512146, 1.6289000511169434, -3.9172000885009766, 1.0333000421524048, 2.2964999675750732, -0.3467000126838684, -2.4540998935699463 ]

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

33.8904

null

PW91D

kJ/mol

null

184.547872

kJ/mol

MOPAC_1127/PM7_reference

Y(Cp)2O2Cl (AGUVUT)

1,127

0

1

Cl[Y](C1(C=Cc2c1cccc2)CC1CCCO1)C1(C=Cc2c1cccc2)CC1CCCO1

3.1.0

Cl[Y](C1(CC2CCCO2)C=Cc2ccccc21)C1(CC2CCCO2)C=Cc2ccccc21

2024.03.5

C1CC(CC2(C=CC3=C2C=CC=C3)[Y](C4(CC5CCCO5)C=CC6=CC=CC=C64)Cl)OC1

20240905

[ "PM7" ]

Y(Cp)2O2Cl (AGUVUT) H=-152.3 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, 59, 60, 61, 62 ]

[ 39, 17, 8, 8, 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, 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 ]

[ "Y", "Cl", "O", "O", "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", "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" ]

[ 0, 0, 0, 2.563699960708618, 0, 0, -0.13089999556541443, 0, -2.2527999877929688, -0.11190000176429749, 0.030799999833106995, 2.237299919128418, -1.2282999753952026, 2.3577001094818115, -0.941100001335144, -2.505000114440918, 2.227400064468384, -0.29510000348091125, -3.3666000366210938, 1.7829999923706055, -0.7569000124931335, -2.448499917984009, 2.7602999210357666, 0.9812999963760376, -3.2432000637054443, 2.8176000118255615, 1.6891000270843506, -1.1327999830245972, 3.2923998832702637, 1.1859999895095825, -0.544700026512146, 3.9453999996185303, 2.2727999687194824, -1.1378999948501587, 4.170000076293945, 3.153700113296509, 0.7868000268936157, 4.315199851989746, 2.1933000087738037, 1.2610000371932983, 4.829699993133545, 3.023699998855591, 1.5434999465942383, 4.0543999671936035, 1.0331000089645386, 2.5878000259399414, 4.357399940490723, 1.0084999799728394, 0.9787999987602234, 3.4351000785827637, -0.06700000166893005, 1.561400055885315, 3.2592999935150146, -0.9653000235557556, -0.3682999908924103, 3.053100109100342, -0.00860000029206276, -1.0125999450683594, 2.256500005722046, -2.406100034713745, -1.75409996509552, 2.8965001106262207, -2.9358999729156494, -0.023900000378489494, 2.6791000366210938, -2.6833999156951904, -1.141700029373169, 0.8215000033378601, -2.9131999015808105, -2.0743000507354736, 0.31040000915527344, -2.564500093460083, -0.8471999764442444, 0.6535000205039978, -4.401800155639648, -1.5146000385284424, -0.1023000031709671, -4.854400157928467, -1.0190999507904053, 1.5848000049591064, -4.966400146484375, 0.6256999969482422, 0.2020999938249588, -4.49429988861084, 1.2510000467300415, 0.980400025844574, -4.964300155639648, 0.7218999862670898, -0.6912999749183655, -5.134799957275391, 1.063599944114685, -0.07859999686479568, -3.06030011177063, 1.413100004196167, -1.111299991607666, -2.8770999908447266, 1.7750999927520752, 0.66839998960495, -2.6614999771118164, -1.858299970626831, -1.8839999437332153, 1.3538000583648682, -0.8866999745368958, -2.747999906539917, 0.7652999758720398, -0.09600000083446503, -3.2358999252319336, 1.2975000143051147, -1.1675000190734863, -2.8935999870300293, -0.6069999933242798, -0.6349999904632568, -3.498699903488159, -1.3020999431610107, -2.368499994277954, -2.178100109100342, -0.8858000040054321, -3.1029000282287598, -1.9936000108718872, -2.0687999725341797, -2.7822999954223633, -2.4886999130249023, -2.9793999195098877, -4.231400012969971, -1.2032999992370605, -2.039400100708008, -4.821300029754639, -1.0540000200271606, -2.938699960708618, -4.6620001792907715, -0.5892000198364258, -0.8379999995231628, -5.564799785614014, 0.015300000086426735, -0.859499990940094, -3.968100070953369, -0.7598000168800354, 0.3400000035762787, -4.308300018310547, -0.30390000343322754, 1.2640000581741333, -2.8083999156951904, -1.5526000261306763, 0.33880001306533813, -1.88919997215271, -1.4639999866485596, 2.772900104522705, -2.919600009918213, -1.5505000352859497, 3.1821000576019287, -1.2688000202178955, -2.1484999656677246, 3.3889000415802, -1.4098000526428223, -0.020999999716877937, 2.9221999645233154, -2.0292999744415283, 0.7109000086784363, 2.3461999893188477, -1.1263999938964844, 0.42410001158714294, 4.35230016708374, -1.9534000158309937, 1.034000039100647, 4.756100177764893, -1.0205999612808228, -0.43639999628067017, 5.036900043487549, 0.18140000104904175, 1.2314000129699707, 4.281899929046631, 0.8141000270843506, 1.0556999444961548, 5.167200088500977, -0.027400000020861626, 2.3197999000549316, 4.267099857330322, 0.8605999946594238, 0.7876999974250793, 2.993799924850464, 1.1545000076293945, 1.631600022315979, 2.3320000171661377, 1.6898000240325928, 0.07109999656677246, 3.1345999240875244 ]

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

-637.2232

null

PW91D

kJ/mol

null

-598.579776

kJ/mol

MOPAC_1128/PM7_reference

Y(Cp)3O (BACZOU)

1,128

0

1

C1CCCO1.C1=CC(C=C1)[Y](C1C=CC=C1)C1C=CC=C1

3.1.0

C1=CC([Y](C2C=CC=C2)C2C=CC=C2)C=C1.C1CCOC1

2024.03.5

C1CCOC1.C1=CC(C=C1)[Y](C2C=CC=C2)C3C=CC=C3

20240905

[ "PM7" ]

Y(Cp)3O (BACZOU) H=-56.4 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 ]

[ 39, 8, 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, 6, 1 ]

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

[ 0, 0, 0, 2.2214999198913574, 0, 0, 1.357100009918213, 0, -3.3958001136779785, 4.360499858856201, 0.6398000121116638, -0.8080000281333923, 4.204699993133545, -0.882099986076355, -1.0024000406265259, 2.944200038909912, -1.246500015258789, -0.24050000309944153, -0.07930000126361847, -1.6370999813079834, -2.698899984359741, 1.2129000425338745, -1.399399995803833, -3.158900022506714, 0.1550000011920929, 0.6266999840736389, -3.078900098800659, -0.7689999938011169, -0.3749000132083893, -2.6068999767303467, 0.8208000063896179, 3.59089994430542, 0.15960000455379486, -0.4417000114917755, 3.1359000205993652, -0.2020999938249588, -0.9879000186920166, 2.3801000118255615, 0.8992000222206116, -0.009499999694526196, 2.4500999450683594, 1.9606000185012817, 1.0877000093460083, 3.1672000885009766, 1.4980000257492065, 0.13449999690055847, -1.7757999897003174, 2.5655999183654785, 1.1927000284194946, -2.613100051879883, 2.226099967956543, 0.8084999918937683, -3.391700029373169, 1.093000054359436, -0.4878999888896942, -3.036600112915039, 0.7342000007629395, -0.9377999901771545, -1.99399995803833, 1.6227999925613403, 2.40120005607605, 1.4155999422073364, -1.4783999919891357, 2.846400022506714, 1.8969999551773071, 0.2433999925851822, 5.033100128173828, 0.8633999824523926, 0.0406000018119812, 4.8171000480651855, 1.1134999990463257, -1.6956000328063965, 4.113399982452393, -1.131700038909912, -2.078700065612793, 5.089799880981445, -1.4292000532150269, -0.6342999935150146, 3.1120998859405518, -1.629699945449829, 0.785099983215332, 2.2314000129699707, -1.8811999559402466, -0.8091999888420105, -0.5184000134468079, -2.5894999504089355, -2.49429988861084, 1.961899995803833, -2.133500099182129, -3.351900100708008, 2.2311999797821045, 0.4650000035762787, -3.7916998863220215, -1.8288999795913696, -0.25839999318122864, -2.5611000061035156, 1.4736000299453735, 4.192399978637695, -0.43209999799728394, -0.9559999704360962, 3.3376998901367188, -1.1166000366210938, -2.025700092315674, 2.1745998859405518, 1.041200041770935, -0.14710000157356262, 2.055000066757202, 2.9433999061584473, 1.9700000286102295, 3.402899980545044, 2.0497000217437744, 0.08349999785423279, -1.1196999549865723, 3.406899929046631, 2.1212000846862793, -2.7023000717163086, 2.7435998916625977, 1.409999966621399, -4.144199848175049, 0.6347000002861023, -1.0812000036239624, -3.480799913406372, -0.03530000150203705, -1.9575999975204468, -1.7259000539779663, 1.7860000133514404, 2.94950008392334, 1.1344000101089478, -0.5555999875068665, -0.08009999990463257, 1.6606999635696411, -3.2088000774383545 ]

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

-235.9776

null

PW91D

kJ/mol

null

-57.538368

kJ/mol

MOPAC_1129/PM7_reference

Y(III)(Cp)2O2(+) (PEZDAZ)

1,129

1

COCCC1=CC=CC1[Y+]C1C=CC=C1CCOC

3.1.0

COCCC1=CC=CC1[Y]C1C=CC=C1CCOC

2024.03.5

COCCC1=CC=CC1[Y]C2C=CC=C2CCOC

20240905

[ "CHARGE=1", "PM7" ]

Y(III)(Cp)2O2(+) (PEZDAZ) H=-13.5 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 ]

[ 39, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.262700080871582, 0, 0, -0.6725000143051147, 0, -2.160099983215332, 0.03539999946951866, -2.349600076675415, 1.3071999549865723, -1.1100000143051147, -2.996299982070923, 0.7077000141143799, -0.6862000226974487, -3.7230000495910645, -0.3919999897480011, 0.734000027179718, -3.585400104522705, -0.5152000188827515, 1.1845999956130981, -2.771899938583374, 0.511900007724762, 2.576200008392334, -2.3148000240325928, 0.7545999884605408, 2.999000072479248, -1.243299961090088, -0.23589999973773956, 2.89520001411438, 0.9126999974250793, 0.9146999716758728, -1.2655999660491943, 2.3454999923706055, 0.35740000009536743, -0.35089999437332153, 2.9911999702453613, 1.2720999717712402, 0.5720000267028809, 3.718400001525879, 0.5397999882698059, 0.26489999890327454, 3.5827999114990234, -0.852400004863739, -0.8495000004768372, 2.7690000534057617, -0.9764000177383423, -1.4958000183105469, 2.310699939727783, -2.232100009918213, -0.6729999780654907, 1.243299961090088, -2.933199882507324, -1.7233999967575073, -0.9223999977111816, -2.4971001148223877, 0.08889999985694885, -2.0810999870300293, 2.3415000438690186, -2.1019999980926514, -2.9595999717712402, 1.1092000007629395, -1.2903000116348267, -4.335400104522705, -1.0293999910354614, 1.3258999586105347, -4.064899921417236, -1.2661000490188599, 3.275399923324585, -3.185699939727783, 0.669700026512146, 2.7088000774383545, -1.9733999967575073, 1.8040000200271606, 2.682800054550171, -1.4535000324249268, -1.2803000211715698, 4.074900150299072, -0.9997000098228455, -0.1979999989271164, 2.222399950027466, 1.7943999767303467, 0.8992000222206116, 3.8808000087738037, 1.1830999851226807, 0.5117999911308289, 2.9760000705718994, 0.45170000195503235, 1.9053000211715698, -2.2685999870300293, 2.076900005340576, 0.6150000095367432, -0.43810001015663147, 2.953399896621704, 2.33870005607605, 1.361299991607666, 4.329899787902832, 0.9264000058174133, 0.8044000267982483, 4.063300132751465, -1.6411999464035034, -2.535099983215332, 1.9639999866485596, -2.0448999404907227, -1.628499984741211, 3.18179988861084, -2.9235000610351562, -1.0311000347137451, 0.9988999962806702, -3.948199987411499, 0.4171000123023987, 1.458400011062622, -2.9446001052856445, -2.6982998847961426, -0.46939998865127563, -2.285399913787842, -1.623900055885315, -1.1926000118255615, -3.5571999549865723, -1.504699945449829, -1.801900029182434, -1.857699990272522 ]

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

-56.484

null

PW91D

kJ/mol

null

201.681352

kJ/mol

MOPAC_1130/PM7_reference

Y(III)Cl3O2N2 (TIMNIM)

1,130

0

1

C[C][N][Y]([N][C]C)(Cl)Cl.[Cl].O.O

3.1.0

C[C-2][N-][Y](Cl)(Cl)[N-][C-2]C.O.O.[Cl-]

2024.03.5

C[C][N][Y]([N][C]C)(Cl)Cl.O.O.[Cl]

20240905

[ "PM7" ]

Y(III)Cl3O2N2 (TIMNIM) H=-294.4 HR=PW91D

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

[ 39, 17, 17, 8, 7, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.6809000968933105, 0, 0, -1.3087999820709229, 0, -2.329200029373169, 0.7591999769210815, 0.6780999898910522, 2.0701000690460205, 0.41510000824928284, -2.360100030899048, -0.7853000164031982, 0.508899986743927, -3.4639999866485596, -1.1064000129699707, 0.631600022315979, -4.834199905395508, -1.506500005722046, 0.761900007724762, 2.1459999084472656, -1.1856000423431396, 1.3431999683380127, 2.7644999027252197, -1.969499945640564, 2.053999900817871, 3.5429000854492188, -2.939199924468994, -2.134399890899658, 0.7925000190734863, 0.359499990940094, 1.680999994277954, -5.110400199890137, -1.7364000082015991, 0.032999999821186066, -5.05649995803833, -2.4142000675201416, 0.28189998865127563, -5.528800010681152, -0.7143999934196472, 1.502500057220459, 3.6131999492645264, -3.9000000953674316, 3.0446999073028564, 3.0947999954223633, -3.172800064086914, 2.244800090789795, 4.57859992980957, -2.596299886703491, 0.444599986076355, 0.03009999915957451, 2.747999906539917, 1.750100016593933, 0.6064000129699707, 2.0645999908447266, -2.616300106048584, 0.7416999936103821, -0.5087000131607056, -2.60260009765625, 0.16089999675750732, 0.9606999754905701, -1.1611000299453735, -1.5586999654769897, 1.8805999755859375 ]

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

-1,231.7696

null

PW91D

kJ/mol

null

-1,304.441496

kJ/mol

MOPAC_1131/PM7_reference

Y(III)N3 (FAMVEV)

1,131

0

1

CC1(C)CCCC(N1[Y](N1C(C)(C)CCCC1(C)C)N1C(C)(C)CCCC1(C)C)(C)C

3.1.0

CC1(C)CCCC(C)(C)N1[Y](N1C(C)(C)CCCC1(C)C)N1C(C)(C)CCCC1(C)C

2024.03.5

CC1(C)CCCC(C)(C)N1[Y](N2C(C)(C)CCCC2(C)C)N3C(C)(C)CCCC3(C)C

20240905

[ "PM7" ]

Y(III)N3 (FAMVEV) H=-110.7 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 ]

[ 39, 7, 7, 7, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

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4.6940999031066895, -2.2660000324249268, 2.4256999492645264, 3.836400032043457, -0.5629000067710876, 1.5638999938964844, 2.7825000286102295, -2.9551000595092773, -1.0910999774932861, 1.695099949836731, -2.5606000423431396, -1.3269000053405762, 0.7013000249862671, -3.70770001411438, -0.3052000105381012, 1.5636999607086182, -3.454699993133545, -1.978700041770935, 2.0852999687194824, -0.8611000180244446, -1.8056999444961548, 2.8705999851226807, -0.07670000195503235, -1.5333000421524048, 3.58240008354187, -0.39340001344680786, -2.1105000972747803, 1.926200032234192, -1.3842999935150146, -2.6754000186920166, 3.271399974822998, -0.5819000005722046, 2.8271000385284424, 1.8660000562667847, 0.044199999421834946, 2.6898999214172363, 0.9749000072479248, -0.2037999927997589, 3.7012999057769775, 2.3982999324798584, -1.6062999963760376, 3.0371999740600586, 1.5392999649047852, 0.9240999817848206, 1.2648999691009521, 3.1249001026153564, 1.5194000005722046, 1.0609999895095825, 2.2190001010894775, 1.0038000345230103, 0.3937000036239624, 3.7780001163482666, 1.395300030708313, 2.1082000732421875, 3.6308999061584473 ]

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

-463.1688

null

PW91D

kJ/mol

null

-714.16696

kJ/mol

MOPAC_1132/PM7_reference

Y(III)N4Br2 (EROZIU)

1,132

0

1

CC[N]1(CC)CCN2[Y]31(Br)(Br)N(CC[N]3(CC)CC)C(=C[C]2C)C

3.1.0

CC[N+]1(CC)CCN2C(C)=C[C-](C)N3CC[N+](CC)(CC)[Y]231(Br)Br

2024.03.5

CC[N]1(CC)CCN2C(=C[C](C)N3CC[N](CC)(CC)[Y]231(Br)Br)C

20240905

[ "PULAY", "PM7" ]

Y(III)N4Br2 (EROZIU) H=-177.5 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, 52, 53, 54, 55, 56, 57, 58, 59 ]

[ 39, 35, 35, 7, 7, 7, 7, 6, 6, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.6257998943328857, 0, 0, -1.8559999465942383, 0, -1.8595000505447388, -0.8604000210762024, 1.6015000343322754, 1.666599988937378, -0.5519999861717224, -1.621899962425232, 1.7754000425338745, 0.3400000035762787, -2.6770999431610107, -0.9251999855041504, 0.37310001254081726, 2.6789000034332275, -0.8589000105857849, -1.1775000095367432, 1.2839000225067139, 2.915299892425537, -1.3099000453948975, -0.010599999688565731, 3.4405999183654785, -1.6576999425888062, -0.012500000186264515, 4.479599952697754, -1.1110999584197998, -1.305899977684021, 2.934999942779541, -1.4709999561309814, 2.3903000354766846, 3.9168999195098877, -0.6711000204086304, 3.140500068664551, 3.939500093460083, -1.5640000104904175, 2.0114998817443848, 4.942800045013428, -2.4184999465942383, 2.8921000957489014, 3.680799961090088, -1.57669997215271, -2.410099983215332, 3.871799945831299, -2.214099884033203, -3.138700008392334, 3.3564000129699707, -2.1721999645233154, -2.022900104522705, 4.708700180053711, -0.7210999727249146, -2.9379000663757324, 4.312900066375732, -0.3806999921798706, -3.045799970626831, 1.455399990081787, -1.3499000072479248, -3.4672000408172607, 1.1038000583648682, -0.07880000025033951, -3.6403000354766846, 2.3498001098632812, 0.7224000096321106, -3.254300117492676, 0.39239999651908875, 1.6548000574111938, -2.740499973297119, 0.7343000173568726, 0.9634000062942505, -4.335899829864502, 0.3301999866962433, 1.4701999425888062, -2.8301000595092773, -1.8865000009536743, 1.5705000162124634, -3.875699996948242, -2.246799945831299, 2.4245998859405518, -2.5910000801086426, -1.3628000020980835, 1.2907999753952026, -1.878499984741211, -3.0706000328063965, 2.188499927520752, -1.8688000440597534, -3.698899984359741, 1.11489999294281, -0.8440999984741211, -2.7370998859405518, 0.44440001249313354, -2.160599946975708, -3.7070999145507812, -0.9146999716758728, -3.2600998878479004, -1.4632999897003174, -1.0982999801635742, -2.8097000122070312, -2.4667000770568848, -1.7538000345230103, -2.908600091934204, -0.8183000087738037, -0.9519000053405762, -4.788000106811523, -1.5801000595092773, -1.88919997215271, -5.11359977722168, -2.0473999977111816, -0.8899000287055969, -5.279099941253662, -0.6043999791145325, -0.13420000672340393, -5.171299934387207, -2.199399948120117, -0.8589000105857849, 3.026400089263916, 1.3066999912261963, 0.0215000007301569, 3.5318000316619873, 1.7655999660491943, -1.767300009727478, 3.544300079345703, 1.698199987411499, -0.8553000092506409, 3.2314999103546143, -0.22519999742507935, -0.9980999827384949, 4.310699939727783, -0.4433000087738037, -1.735700011253357, 2.7009999752044678, -0.6646000146865845, 1.6181999444961548, 3.2699999809265137, -0.3075000047683716, 2.4797000885009766, 2.8366000652313232, -0.8676000237464905, 1.7276999950408936, 2.906100034713745, 0.7411999702453613, 1.7108999490737915, 4.7993998527526855, -0.34200000762939453, 2.688199996948242, 5.132500171661377, 0.028200000524520874, 0.9492999911308289, 5.274700164794922, 0.2833999991416931, 1.6016000509262085, 5.193299770355225, -1.3579000234603882, 0.2939999997615814, 2.8489999771118164, -2.338599920272827, 0.4828999936580658, 3.898900032043457, -2.6466000080108643, -0.7412999868392944, 2.6094000339508057, -2.674999952316284, 1.2812000513076782, 1.9092999696731567, -3.0327000617980957, 1.1253999471664429, 1.917099952697754, -4.117400169372559, 1.1579999923706055, 0.8686000108718872, -2.6949000358581543, 2.324399948120117, 2.1886000633239746, -2.845400094985962 ]

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

-742.66

null

PW91D

kJ/mol

null

-715.510024

kJ/mol

MOPAC_1133/PM7_reference

Y(III)N4Cl3 (YIQMUG)

1,133

0

1

c1cccnc1.Cl[Y](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(Cl)Cl

3.1.0

Cl[Y](Cl)(Cl)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1.c1ccncc1

2024.03.5

C1=CC=NC=C1.C1=C[CH]N(C=C1)[Y](N2C=CC=C[CH]2)(N3C=CC=C[CH]3)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Y(III)N4Cl3 (YIQMUG) H=-130.2 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, 44, 45, 46, 47, 48 ]

[ 39, 17, 17, 7, 7, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 17, 6 ]

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

[ 0, 0, 0, 2.646399974822998, 0, 0, -0.20810000598430634, 0, -2.6296000480651855, 0.7599999904632568, 2.4351999759674072, 0.3652999997138977, -2.215100049972534, 1.5427000522613525, -0.31850001215934753, 1.662600040435791, 2.419300079345703, -1.517199993133545, 2.1714999675750732, 4.229000091552734, -0.3840000033378601, 2.7978999614715576, 4.655799865722656, -1.1629999876022339, 1.996399998664856, 4.882299900054932, 0.8345000147819519, 2.482100009918213, 5.8403000831604, 1.0200999975204468, 1.2014000415802002, 4.295000076293945, 1.8176000118255615, 1.0575000047683716, 4.776500225067139, 2.780900001525879, 0.6007999777793884, 3.0608999729156494, 1.5505000352859497, -0.02019999921321869, 2.5411999225616455, 2.298099994659424, -2.572200059890747, 1.9627000093460083, -1.5499000549316406, -1.8287999629974365, 1.8244999647140503, -2.3545000553131104, -3.8199000358581543, 2.5429000854492188, -1.8056000471115112, -4.077099800109863, 2.8622000217437744, -2.8125, -4.717899799346924, 2.697499990463257, -0.7526000142097473, -5.699100017547607, 3.140899896621704, -0.9233999848365784, -4.343800067901611, 2.2827000617980957, 0.5245000123977661, -5.017099857330322, 2.399399995803833, 1.3691999912261963, -3.0810999870300293, 1.7096999883651733, 0.7035999894142151, -2.7411999702453613, 1.3731000423431396, 1.6972999572753906, -2.220400094985962, -1.5449999570846558, -0.3255999982357025, -2.5606000423431396, -1.979099988937378, -1.5569000244140625, -1.8043999671936035, -1.853700041770935, -2.3515000343322754, -3.8064000606536865, -2.558199882507324, -1.8243000507354736, -4.0493998527526855, -2.8896000385284424, -2.830699920654297, -4.720799922943115, -2.696000099182129, -0.7832000255584717, -5.700900077819824, -3.138200044631958, -0.9631999731063843, -4.364699840545654, -2.2657999992370605, 0.49399998784065247, -5.05109977722168, -2.3696999549865723, 1.329800009727478, -3.1026999950408936, -1.6952999830245972, 0.6850000023841858, -2.7764999866485596, -1.3479000329971313, 1.6793999671936035, 0.7570000290870667, -2.443000078201294, 0.31859999895095825, 1.5576000213623047, -2.97979998588562, -0.6287999749183655, 1.687000036239624, -2.3842999935150146, -1.5497000217437744, 2.194000005722046, -4.21120023727417, -0.44290000200271606, 2.8352999687194824, -4.618299961090088, -1.2202999591827393, 2.0051000118255615, -4.8892998695373535, 0.7597000002861023, 2.4951999187469482, -5.8471999168396, 0.9341999888420105, 1.190000057220459, -4.327400207519531, 1.7414000034332275, 1.034600019454956, -4.82889986038208, 2.6926000118255615, 0.583899974822998, -3.093100070953369, 1.488700032234192, -0.054099999368190765, -2.5934998989105225, 2.2355000972747803, -0.8662999868392944, -0.017799999564886093, 2.506700038909912, 1.541599988937378, 2.9967000484466553, -0.5838000178337097 ]

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

-544.7568

null

PW91D

kJ/mol

null

-523.48116

kJ/mol

MOPAC_1134/PM7_reference

Y(III)N6(3-) (KAKQES)

1,134

-3

1

S=C=N[Y-3](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S

3.1.0

S=C=N[Y](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S

2024.03.5

C(=N[Y](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S)=S

20240905

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

Y(III)N6(3-) (KAKQES) H=-38.0 HR=PW91D

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

[ 39, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16, 7, 6, 16 ]

[ "Y", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S", "N", "C", "S" ]

[ 0, 0, 0, 2.481100082397461, 0, 0, 3.6510000228881836, 0, 0.002400000113993883, 5.283899784088135, -0.00019999999494757503, 0.00570000009611249, -0.0020000000949949026, 2.1956000328063965, 1.1553000211715698, 0.0003000000142492354, 3.233099937438965, 1.6958999633789062, 0.0032999999821186066, 4.681300163269043, 2.450000047683716, -2.4811999797821045, -0.00039999998989515007, 0.0007999999797903001, -3.650899887084961, 0.0005000000237487257, 0.0013000000035390258, -5.283699989318848, 0.001500000013038516, 0.0017999999690800905, 0.0007999999797903001, -2.19320011138916, -1.1601999998092651, -0.001500000013038516, -3.226300001144409, -1.7092000246047974, -0.004800000227987766, -4.668399810791016, -2.475100040435791, 0.0005000000237487257, -1.1611000299453735, 2.1926000118255615, 0.000699999975040555, -1.7086999416351318, 3.226599931716919, 0.0008999999845400453, -2.4725000858306885, 4.6697998046875, 0.0010999999940395355, 1.1634999513626099, -2.191499948501587, 0.003800000064074993, 1.711899995803833, -3.2246999740600586, 0.007600000128149986, 2.477400064468384, -4.666999816894531 ]

[ 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 ]

-158.992

null

PW91D

kJ/mol

null

-272.800984

kJ/mol

MOPAC_1135/PM7_reference

Y(III)N8(3+) (ROGRUA)

1,135

3

1

NCC[NH2][Y+3]12([NH2]CCN)([NH2]CC[NH2]2)[NH2]CC[NH2]1

3.1.0

NCC[NH2+][Y]12([NH2+]CCN)([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2

2024.03.5

C(C[NH2][Y]12([NH2]CCN)([NH2]CC[NH2]1)[NH2]CC[NH2]2)N

20240905

[ "CHARGE=3", "PM7" ]

Y(III)N8(3+) (ROGRUA) H=413.9 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 ]

[ 39, 7, 7, 6, 1, 1, 6, 1, 1, 1, 1, 7, 1, 1, 6, 1, 1, 6, 1, 1, 7, 1, 1, 7, 1, 1, 6, 1, 1, 6, 1, 1, 7, 7, 1, 1, 6, 1, 1, 6, 1, 1, 7, 1, 1, 1, 1, 1, 1 ]

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

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

1,731.7576

null

PW91D

kJ/mol

null

1,778.480328

kJ/mol

MOPAC_1136/PM7_reference

Y(III)N9(3+) (XAWXIC)

1,136

3

1

C1=C[C]2N(C=C1)[Y+3]13(N4C=CC=C[C]4c4nc2ccc4)(N2C=CC=C[C]2c2cccc([C]4N1C=CC=C4)n2)N1C=CC=C[C]1c1cccc([C]2N3C=CC=C2)n1

3.1.0

C1=C[C-]2c3cccc(n3)[C-]3C=CC=CN3[Y]34(N2C=C1)(N1C=CC=C[C-]1c1cccc(n1)[C-]1C=CC=CN13)N1C=CC=C[C-]1c1cccc(n1)[C-]1C=CC=CN14

2024.03.5

C1=C[C]2C3=NC(=CC=C3)[C]4C=CC=CN4[Y]56(N2C=C1)(N7C=CC=C[C]7C8=NC(=CC=C8)[C]9C=CC=CN95)N1C=CC=C[C]1C1=NC(=CC=C1)[C]1C=CC=CN16

20240905

[ "CHARGE=3", "PM7" ]

Y(III)N9(3+) (XAWXIC) H=637.4 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 ]

[ 39, 7, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6 ]

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

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-1.6030000448226929, -2.916100025177002, 0.9348999857902527, -4.09250020980835, 1.8286000490188599, 3.586899995803833, -1.329699993133545, 1.697700023651123, 1.6160000562667847, -0.8507000207901001, 2.9449000358581543, 1.8355000019073486 ]

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2,666.8816

null

PW91D

kJ/mol

null

2,737.649776

kJ/mol

MOPAC_1137/PM7_reference

Y(III)O4Cl3 (FUXPET)

1,137

0

1

OCCOCCOCCO.Cl[Y]Cl.[Cl]

3.1.0

Cl[Y]Cl.OCCOCCOCCO.[Cl-]

2024.03.5

C(COCCOCCO)O.[Cl].Cl[Y]Cl

20240905

[ "PM7" ]

Y(III)O4Cl3 (FUXPET) H=-398.9 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 ]

[ 39, 17, 17, 8, 8, 6, 6, 6, 1, 17, 8, 8, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.5613999366760254, 0, 0, -0.7968000173568726, 0, -2.5318000316619873, 0.11959999799728394, 2.2237000465393066, 0.8199999928474426, -2.216900110244751, 1.3523000478744507, -0.3513000011444092, -0.9524000287055969, 3.0905001163482666, 0.4449000060558319, -2.291100025177002, 2.3798000812530518, 0.6401000022888184, -3.3664000034332275, 0.5333999991416931, -0.49230000376701355, 0.17389999330043793, 2.113100051879883, 1.8213000297546387, -0.8025000095367432, 0.020400000736117363, 2.5304999351501465, 0.18279999494552612, -2.2081000804901123, -0.8510000109672546, -2.168600082397461, -1.4127000570297241, 0.3328000009059906, -3.3403000831604004, -0.6283000111579895, 0.49219998717308044, -0.8673999905586243, -3.1092000007629395, -0.4977000057697296, 0.23819999396800995, -2.0764999389648438, -1.8502999544143677, -2.223299980163574, -2.427500009536743, -0.6736999750137329, -0.7228000164031982, 3.2685999870300293, -0.6328999996185303, -0.8726000189781189, 4.026700019836426, 1.0211000442504883, -3.1484999656677246, 3.039400100708008, 0.4246000051498413, -2.4103000164031982, 1.9345999956130981, 1.645799994468689, -3.2541000843048096, 0.20180000364780426, -1.551900029182434, -4.288099765777588, 1.1318999528884888, -0.40639999508857727, -4.243800163269043, -1.2556999921798706, 0.42179998755455017, -3.220900058746338, -0.2921999990940094, 1.5498000383377075, -0.7659000158309937, -4.029399871826172, -1.0963000059127808, -0.6320000290870667, -3.3087000846862793, 0.574999988079071, -2.3605000972747803, -1.9701000452041626, -1.6714999675750732, -3.063499927520752, -3.110599994659424, -0.4625000059604645 ]

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

-1,668.9976

null

PW91D

kJ/mol

null

-1,635.374976

kJ/mol

MOPAC_1138/PM7_reference

Y(III)O4Cl3 (WAPYUH)

1,138

0

1

Cl[Y](Cl)Cl.COCCOC.COCCOC

3.1.0

COCCOC.COCCOC.Cl[Y](Cl)Cl

2024.03.5

COCCOC.COCCOC.Cl[Y](Cl)Cl

20240905

[ "PM7" ]

Y(III)O4Cl3 (WAPYUH) 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 ]

[ 39, 17, 17, 17, 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, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.585400104522705, 0, 0, -0.6984000205993652, 0, -2.4974000453948975, -2.1138999462127686, 0.26919999718666077, 1.5606000423431396, 1.128100037574768, -2.0589001178741455, 1.9943000078201294, -0.9825999736785889, -2.2269999980926514, -0.13220000267028809, -0.1882999986410141, 2.3810999393463135, -0.5110999941825867, 0.7469000220298767, 1.4728000164031982, 1.9629000425338745, 2.509999990463257, -2.0762999057769775, 2.3220999240875244, 0.7466999888420105, -3.1226000785827637, 1.1318999528884888, -0.7732999920845032, -3.007499933242798, 1.0587999820709229, -2.34879994392395, -2.2465999126434326, -0.5677000284194946, -1.5326999425888062, 2.836699962615967, -0.6873999834060669, 0.5983999967575073, 3.161799907684326, 0.38769999146461487, 0.25780001282691956, 2.8125998973846436, 1.8317999839782715, 0.48590001463890076, 0.9103000164031982, 3.2462000846862793, 2.6870999336242676, -2.836199998855591, 3.087899923324585, 2.6942999362945557, -1.0664000511169434, 2.7144999504089355, 3.142699956893921, -2.2416999340057373, 1.4417999982833862, 1.0740000009536743, -4.091700077056885, 1.5434999465942383, 1.2253999710083008, -2.968400001525879, 0.1363999992609024, -1.2687000036239624, -3.984600067138672, 0.9409999847412109, -1.2094999551773071, -2.4600000381469727, 1.9206000566482544, -2.621799945831299, -3.273099899291992, -0.8278999924659729, -3.012500047683716, -1.8324999809265137, 0.19979999959468842, -2.336199998855591, -1.6161999702453613, -1.4742000102996826, -1.520799994468689, 3.8559000492095947, -1.082800030708313, -1.9235999584197998, 2.1391000747680664, -1.451200008392334, -2.10509991645813, 2.7657999992370605, 0.2425999939441681, 0.48649999499320984, 4.23390007019043, 0.1656000018119812, 1.6283999681472778, 2.8213000297546387, 0.10509999841451645, 0.7885000109672546, 3.454200029373169, 2.555799961090088, -0.8289999961853027, 2.8304998874664307, 2.040600061416626, -0.5390999913215637, 1.0966999530792236, 3.585700035095215, 0.641700029373169, -0.16869999468326569, 3.0875000953674316, 1.2187999486923218, 1.312399983406067, 3.952500104904175 ]

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

-1,715.8584

null

PW91D

kJ/mol

null

-1,634.550728

kJ/mol

MOPAC_1139/PM7_reference

Y(III)O5I2(+) (ERASIZ)

1,139

1

C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.I[Y+].[I]

3.1.0

C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.I.[Y]I

2024.03.5

C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Y]I.[I]

20240905

[ "CHARGE=1", "PM7" ]

Y(III)O5I2(+) (ERASIZ) H=-270.4 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 ]

[ 39, 53, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 8, 6, 1, 1, 6, 1, 1, 53, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.8780999183654785, 0, 0, -0.000699999975040555, 0, -2.421600103378296, -1.0362000465393066, -0.5813999772071838, -3.2325000762939453, -1.930299997329712, 0.04410000145435333, -3.0618999004364014, -1.1727999448776245, -1.5972000360488892, -2.8229000568389893, -0.5501999855041504, -0.5390999913215637, -4.6778998374938965, -0.14720000326633453, -1.51419997215271, -5.004899978637695, -1.3641999959945679, -0.2955000102519989, -5.383699893951416, 0.5444999933242798, 0.5418000221252441, -4.6768999099731445, 1.3531999588012695, 0.3046000003814697, -5.390900135040283, 0.1386999934911728, 1.5195000171661377, -4.992700099945068, 1.0390000343322754, 0.5708000063896179, -3.234499931335449, 1.9258999824523926, -0.06729999929666519, -3.071899890899658, 1.1907999515533447, 1.582200050354004, -2.819200038909912, 0.0008999999845400453, 2.302799940109253, -0.7522000074386597, -1.03410005569458, 2.895699977874756, -1.5550999641418457, -1.9306000471115112, 2.919100046157837, -0.9104999899864197, -1.1653000116348267, 2.1967999935150146, -2.3993000984191895, -0.5521000027656555, 4.287799835205078, -1.9510999917984009, -0.1477999985218048, 4.3059000968933105, -2.9788999557495117, -1.36899995803833, 5.031199932098389, -1.933899998664856, 0.5393999814987183, 4.618100166320801, -0.9186000227928162, 1.3482999801635742, 5.226900100708008, -1.360200047492981, 0.1307000070810318, 5.2164998054504395, -0.08489999920129776, 1.0354000329971313, 3.2544000148773193, -0.44929999113082886, 1.9270000457763672, 2.908400058746338, -1.0018999576568604, 1.1805000305175781, 3.1675000190734863, 0.6416000127792358, 0.0012000000569969416, 1.4282000064849854, 1.9577000141143799, 1.0343999862670898, 1.434399962425232, 2.9577999114990234, 1.929900050163269, 1.840000033378601, 2.4542999267578125, 1.170199990272522, 0.3716999888420105, 3.2237000465393066, 0.5454999804496765, 2.31820011138916, 4.10099983215332, 1.3587000370025635, 2.928299903869629, 4.532899856567383, 0.13760000467300415, 1.72160005569458, 4.936200141906738, -2.8784000873565674, -0.003000000026077032, 0.002400000113993883, 0.0005000000237487257, -2.3057000637054443, -0.7425000071525574, 1.0370999574661255, -2.9005000591278076, -1.5422999858856201, 1.930299997329712, -2.928800106048584, -0.8934000134468079, 1.1747000217437744, -2.200200080871582, -2.384399890899658, 0.5521000027656555, -4.289899826049805, -1.943600058555603, 0.1500999927520752, -4.304100036621094, -2.9723000526428223, 1.3660999536514282, -5.036399841308594, -1.9261000156402588, -0.5432000160217285, -4.618899822235107, -0.9146999716758728, -1.351099967956543, -5.227399826049805, -1.358299970626831, -0.13750000298023224, -5.217100143432617, -0.07930000126361847, -1.0390000343322754, -3.254499912261963, -0.44780001044273376, -1.9256000518798828, -2.9058001041412354, -1.0068000555038452, -1.1916999816894531, -3.168100118637085, 0.6420000195503235, -0.00139999995008111, -1.42330002784729, 1.962499976158142, 1.0338000059127808, -2.36899995803833, 2.2808001041412354, 1.9294999837875366, -1.7621999979019165, 2.502500057220459, 1.166200041770935, -2.9574999809265137, 1.3562999963760376, 0.5515000224113464, -3.1747000217437744, 3.4828999042510986, 0.15039999783039093, -4.15939998626709, 3.1835999488830566, 1.3671000003814697, -3.384399890899658, 4.197700023651123, -0.5440000295639038, -2.2969000339508057, 4.112100124359131, -1.3531999588012695, -2.9066998958587646, 4.5518999099731445, -0.13940000534057617, -1.688099980354309, 4.940199851989746, -1.0382000207901, -1.430299997329712, 2.9586000442504883, -1.9279999732971191, -1.8504999876022339, 2.4567999839782715, -1.1857000589370728, -0.36629998683929443, 3.2125000953674316, -0.544700026512146, 3.1942999362945557, 3.460200071334839, -1.0372999906539917, 2.370699882507324, 2.275099992752075, -1.926800012588501, 1.7618000507354736, 2.5157999992370605, -1.184000015258789, 2.9446001052856445, 1.3436000347137451, -1.355299949645996, 3.4249000549316406, 4.174200057983398, -0.13529999554157257, 4.16949987411499, 3.1414999961853027 ]

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

-1,131.3536

null

PW91D

kJ/mol

null

-1,198.490064

kJ/mol

MOPAC_1140/PM7_reference

Y(III)O7Cl(2+) (FIZKOO)

1,140

2

1

O1CCOCCOCCOCCOCCOCC1.[Cl].O.O.[Y+2]

3.1.0

C1COCCOCCOCCOCCOCCO1.O.O.[Cl-].[Y]

2024.03.5

C1COCCOCCOCCOCCOCCO1.O.O.[Cl].[Y]

20240905

[ "CHARGE=2", "PM7" ]

Y(III)O7Cl(2+) (FIZKOO) H=-193.1 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 ]

[ 39, 17, 8, 8, 8, 8, 8, 8, 8, 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, 8 ]

[ "Y", "Cl", "O", "O", "O", "O", "O", "O", "O", "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", "O" ]

[ 0, 0, 0, 2.5913000106811523, 0, 0, 0.23980000615119934, 0, -2.4398999214172363, -2.0889999866485596, 0.7152000069618225, -0.5726000070571899, 0.9114000201225281, -2.680500030517578, 0.7835000157356262, -0.3840000033378601, -0.616100013256073, 2.310499906539917, 0.3594000041484833, 1.8428000211715698, 1.545300006866455, 0.07039999961853027, 2.2539000511169434, -1.1160000562667847, -1.1404999494552612, -1.8097000122070312, -0.4788999855518341, 0.22370000183582306, -1.1913000345230103, -3.234499931335449, 1.27839994430542, -2.128000020980835, -2.667099952697754, 1.2908999919891357, -3.9958999156951904, -1.1256999969482422, 1.9651999473571777, -3.3203999996185303, 0.05909999832510948, 1.266700029373169, -2.3657000064849854, 2.130500078201294, -0.04439999908208847, -1.9320000410079956, 2.763000011444092, -0.25380000472068787, 0.4503999948501587, 3.2623000144958496, 0.8754000067710876, 1.3622000217437744, 2.8015999794006348, 1.104099988937378, 2.9321000576019287, 0.9638000130653381, 0.2071000039577484, 3.34060001373291, -0.19619999825954437, 1.0615999698638916, 2.2019999027252197, -2.1594998836517334, 0.4666999876499176, 1.2181999683380127, -3.160099983215332, -0.8137000203132629, -1.5812000036239624, -3.1154000759124756, 0.398499995470047, -0.955299973487854, -4.302800178527832, 2.016700029373169, -1.6030999422073364, -2.0255000591278076, 1.8241000175476074, -2.6898000240325928, -3.4558000564575195, 0.5073999762535095, -4.725299835205078, -0.819100022315979, 2.0274999141693115, -4.511899948120117, -1.7776999473571777, 2.7100000381469727, -2.5522000789642334, -0.227400004863739, 2.4719998836517334, -4.0731000900268555, 0.7009000182151794, 1.6836999654769897, -3.265399932861328, 2.6333000659942627, 2.0420000553131104, -1.5720000267028809, 2.1226999759674072, -0.015799999237060547, -1.972499966621399, 3.8703999519348145, -0.9150999784469604, -2.526400089263916, 2.404099941253662, -1.2555999755859375, 0.9391000270843506, 3.179800033569336, -0.10689999908208847, 0.0714000016450882, 4.290999889373779, 1.8389999866485596, 0.8468999862670898, 2.6143999099731445, 1.0342999696731567, 2.217400074005127, 3.490000009536743, 1.2103999853134155, 3.7390999794006348, 1.7173999547958374, 2.106100082397461, 2.5641000270843506, 0.6640999913215637, 0.5619999766349792, 4.256800174713135, -0.7074999809265137, -0.8540999889373779, 3.4793999195098877, 0.12189999967813492, 1.192199945449829, 3.2079999446868896, -2.6092000007629395, 2.0248000621795654, 1.8660999536514282, -1.720900058746338, 1.1638000011444092, 1.0470999479293823, -4.006899833679199, -0.5307999849319458, 1.5268000364303589, -3.533799886703491, -2.0903000831604004, 1.3934999704360962, -1.2854000329971313, -2.663800001144409, -0.016200000420212746, -0.9003999829292297, -1.3325999975204468, -2.3940000534057617, 0.28850001096725464, -0.5011000037193298, -2.427999973297119, -1.0805000066757202, 0.5254999995231628, -3.0903000831604004, -1.9163999557495117 ]

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

-807.9304

null

PW91D

kJ/mol

null

-863.665464

kJ/mol

MOPAC_1141/PM7_reference

Y(III)O8 (COQDUH)

1,141

0

1

FC([C]1C=C(O[Y]23(O1)(O[C](C=C(O3)C(F)(F)F)C(F)(F)F)O[C](C=C(O2)C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F.O.O

3.1.0

FC(F)(F)C1=C[C-](C(F)(F)F)O[Y]23(O1)(OC(C(F)(F)F)=C[C-](C(F)(F)F)O2)OC(C(F)(F)F)=C[C-](C(F)(F)F)O3.O.O

2024.03.5

C1=C(C(F)(F)F)O[Y]23(OC(=C[C](C(F)(F)F)O2)C(F)(F)F)(OC(=C[C](C(F)(F)F)O3)C(F)(F)F)O[C]1C(F)(F)F.O.O

20240905

[ "PM7" ]

Y(III)O8 (COQDUH) H=-1448.8 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 ]

[ 39, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 1, 1, 1, 1, 8, 1, 1, 1 ]

[ "Y", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "H", "H", "H", "H", "O", "H", "H", "H" ]

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

-6,061.7792

null

PW91D

kJ/mol

null

-6,112.32192

kJ/mol

MOPAC_1142/PM7_reference

Y(III)O8 (ERUYAR)

1,142

0

1

FC([C]1C=C(O[Y]23(O1)(O[C](C=C(O3)C(F)(F)F)C(F)(F)F)O[C](C=C(O2)C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F.COCCOC

3.1.0

COCCOC.FC(F)(F)C1=C[C-](C(F)(F)F)O[Y]23(O1)(OC(C(F)(F)F)=C[C-](C(F)(F)F)O2)OC(C(F)(F)F)=C[C-](C(F)(F)F)O3

2024.03.5

COCCOC.C1=C(C(F)(F)F)O[Y]23(OC(=C[C](C(F)(F)F)O2)C(F)(F)F)(OC(=C[C](C(F)(F)F)O3)C(F)(F)F)O[C]1C(F)(F)F

20240905

[ "GNORM=4", "PM7" ]

Y(III)O8 (ERUYAR) H=-1427.7 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 ]

[ 39, 8, 8, 8, 6, 1, 6, 6, 6, 9, 9, 9, 9, 9, 9, 8, 8, 6, 6, 1, 6, 6, 6, 9, 9, 9, 9, 9, 9, 8, 8, 6, 6, 1, 6, 6, 6, 9, 9, 9, 9, 9, 9, 6, 1, 1, 1, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6 ]

[ "Y", "O", "O", "O", "C", "H", "C", "C", "C", "F", "F", "F", "F", "F", "F", "O", "O", "C", "C", "H", "C", "C", "C", "F", "F", "F", "F", "F", "F", "O", "O", "C", "C", "H", "C", "C", "C", "F", "F", "F", "F", "F", "F", "C", "H", "H", "H", "O", "C", "H", "H", "C", "H", "H", "C", "H", "H", "H", "C" ]

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

-5,973.4968

null

PW91D

kJ/mol

null

-5,970.802304

kJ/mol

MOPAC_1143/PM7_reference

Y(III)O8 (YACACT)

1,143

0

1

C[C]1C=C(C)O[Y]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[Y]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3.O.O

2024.03.5

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

20240905

[ "PM7" ]

Y(III)O8 (YACACT) H=-548.5 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 ]

[ 39, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 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, 1, 1, 6, 6, 6 ]

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

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-2,294.924

null

PW91D

kJ/mol

null

-2,512.433424

kJ/mol

MOPAC_1144/PM7_reference

Y(III)O8(-) (CYSFAC10)

1,144

-1

1

O=C(C(F)(F)F)C=C(C(F)(F)F)O[Y-]12(O[C](C=C(O2)C(F)(F)F)C(F)(F)F)(O[C](C=C(O1)C(F)(F)F)C(F)(F)F)OC(=CC(=O)C(F)(F)F)C(F)(F)F

3.1.0

O=C(C=C(O[Y]12(OC(=CC(=O)C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)=C[C-](C(F)(F)F)O1)OC(C(F)(F)F)=C[C-](C(F)(F)F)O2)C(F)(F)F)C(F)(F)F

2024.03.5

C(=C(C(F)(F)F)O[Y]12(OC(=CC(=O)C(F)(F)F)C(F)(F)F)(OC(=C[C](C(F)(F)F)O1)C(F)(F)F)OC(=C[C](C(F)(F)F)O2)C(F)(F)F)C(=O)C(F)(F)F

20240905

[ "CHARGE=-1", "GNORM=4", "PM7" ]

Y(III)O8(-) (CYSFAC10) H=-1808.7 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 ]

[ 39, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 1, 1, 1, 1, 6, 6 ]

[ "Y", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "H", "H", "H", "H", "C", "C" ]

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-7,567.6008

null

PW91D

kJ/mol

null

-7,593.629464

kJ/mol

MOPAC_1145/PM7_reference

Y(III)O8(3+) (BEJDOJ)

1,145

3

1

O.O.O.O.O.O.O.O.[Y+3]

3.1.0

O.O.O.O.O.O.O.O.[Y]

2024.03.5

O.O.O.O.O.O.O.O.[Y]

20240905

[ "CHARGE=3", "PM7" ]

Y(III)O8(3+) (BEJDOJ) H=78.9 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 ]

[ 39, 8, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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

330.1176

null

PW91D

kJ/mol

null

67.295456

kJ/mol

MOPAC_1146/PM7_reference

Y(III)O9 (AFARII)

1,146

0

1

O=N(=O)c1cccc(c1O[Y](Oc1c(cccc1N(=O)=O)N(=O)=O)Oc1c(cccc1N(=O)=O)N(=O)=O)N(=O)=O.O.O.O

3.1.0

O.O.O.O=[N+2](=O)c1cccc([N+2](=O)=O)c1O[Y](Oc1c([N+2](=O)=O)cccc1[N+2](=O)=O)Oc1c([N+2](=O)=O)cccc1[N+2](=O)=O

2024.03.5

C1=CC(=C(C(=C1)N(=O)=O)O[Y](OC2=C(C=CC=C2N(=O)=O)N(=O)=O)OC3=C(C=CC=C3N(=O)=O)N(=O)=O)N(=O)=O.O.O.O

20240905

[ "PM7" ]

Y(III)O9 (AFARII) H=-442.4 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 ]

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

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-1,851.0016

null

PW91D

kJ/mol

null

-2,000.910136

kJ/mol

MOPAC_1147/PM7_reference

Y(III)O9 (BONTUT)

1,147

0

1

O=N(=O)O[Y](ON(=O)=O)ON(=O)=O.O.O.O

3.1.0

O.O.O.O=[N+2](=O)O[Y](O[N+2](=O)=O)O[N+2](=O)=O

2024.03.5

N(=O)(=O)O[Y](ON(=O)=O)ON(=O)=O.O.O.O

20240905

[ "PM7" ]

Y(III)O9 (BONTUT) H=-457.2 HR=PW91D

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

[ 39, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 1, 1, 1, 1, 1, 1, 8 ]

[ "Y", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "H", "H", "H", "H", "H", "H", "O" ]

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-1,912.9248

null

PW91D

kJ/mol

null

-1,917.912128

kJ/mol

MOPAC_1148/PM7_reference

Y(III)O9 (CEXFAM)

1,148

0

1

C[S](O[Y](ON(=O)=O)(ON(=O)=O)(ON(=O)=O)(O[S](C)C)O[S](C)C)C

3.1.0

C[S+](C)O[Y](O[N+2](=O)=O)(O[N+2](=O)=O)(O[N+2](=O)=O)(O[S+](C)C)O[S+](C)C

2024.03.5

C[S](C)O[Y](ON(=O)=O)(ON(=O)=O)(ON(=O)=O)(O[S](C)C)O[S](C)C

20240905

[ "PM7" ]

Y(III)O9 (CEXFAM) H=-410.7 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 ]

[ 39, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 16, 16 ]

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

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-1,718.3688

null

PW91D

kJ/mol

null

-1,758.99544

kJ/mol

MOPAC_1149/PM7_reference

Y(III)O9 (VARQOU)

1,149

0

1

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

3.1.0

O=C1COC[C-](O)O[Y]23(O1)(OC(=O)COC[C-](O)O2)OC(=O)COC[C-](O)O3

2024.03.5

C1[C](O)O[Y]23(O[C](COCC(=O)O2)O)(O[C](COCC(=O)O3)O)OC(=O)CO1

20240905

[ "PM7" ]

Y(III)O9 (VARQOU) H=-793.1 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 ]

[ 39, 8, 8, 8, 1, 6, 1, 1, 6, 6, 6, 1, 1, 6, 1, 1, 6, 6, 6, 1, 1, 6, 1, 1, 6, 8, 8, 1, 8, 8, 8, 8, 1, 8, 8, 8, 8, 8, 1, 8, 6, 6, 1 ]

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

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-3,318.3304

null

PW91D

kJ/mol

null

-3,439.879784

kJ/mol

MOPAC_1150/PM7_reference

Y(III)O9(3+) (AYETHS01)

1,150

3

1

O.O.O.O.O.O.O.O.O.[Y+3]

3.1.0

O.O.O.O.O.O.O.O.O.[Y]

2024.03.5

O.O.O.O.O.O.O.O.O.[Y]

20240905

[ "CHARGE=3", "PM7" ]

Y(III)O9(3+) (AYETHS01) H=9.5 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 ]

[ 39, 8, 8, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Y", "O", "O", "H", "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, 4.071499824523926, 0, 0, -0.4975000023841858, 0, -2.1760001182556152, 4.6717000007629395, -0.17419999837875366, 0.7559999823570251, -1.0693999528884888, 0.7184000015258789, -2.5929999351501465, -0.014499999582767487, -0.4453999996185303, -2.893899917602539, -2.072000026702881, -2.09060001373291, 2.81850004196167, -2.0378000736236572, 2.06850004196167, -2.8559000492095947, 1.7740000486373901, -1.3070000410079956, -0.34290000796318054, -1.289199948310852, -1.7999999523162842, 0.28439998626708984, 1.7730000019073486, 1.3097000122070312, 0.34860000014305115, -0.512499988079071, -0.020899999886751175, 2.1738998889923096, -1.28410005569458, 1.8006000518798828, -0.3084999918937683, 4.6717000007629395, 0.16609999537467957, -0.7577999830245972, -3.0000998973846436, -1.9526000022888184, 3.1040000915527344, -1.76010000705719, -2.8499999046325684, 3.35509991645813, -1.7120000123977661, 2.814199924468994, -3.403700113296509, -2.961199998855591, 1.9285999536514282, -3.1556999683380127, 2.718600034713745, -0.9660000205039978, -0.24809999763965607, 1.8071999549865723, -2.279099941253662, -0.31940001249313354, -1.670699954032898, -2.0501999855041504, 1.1837999820709229, -1.804800033569336, -2.268399953842163, -0.39489999413490295, 2.7167000770568848, 0.9699000120162964, 0.25220000743865967, 1.8061000108718872, 2.282099962234497, 0.33090001344680786, -1.0914000272750854, -0.7396000027656555, 2.578000068664551, -0.03799999877810478, 0.41760000586509705, 2.901900053024292, -1.6541999578475952, 2.043800115585327, -1.2134000062942505, -1.805899977684021, 2.27620005607605, 0.361299991607666 ]

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

39.748

null

PW91D

kJ/mol

null

-309.15576

kJ/mol

MOPAC_1151/PM7_reference

YO6N3 (BUTKEG)

1,151

0

1

O1CCOc2ccccc2OCCOCCOc2c(OCC1)cccc2.S=C=N[Y](N=C=S)N=C=S

3.1.0

S=C=N[Y](N=C=S)N=C=S.c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2

2024.03.5

C1COC2=C(C=CC=C2)OCCOCCOC3=C(C=CC=C3)OCCO1.C(=N[Y](N=C=S)N=C=S)=S

20240905

[ "PM7" ]

YO6N3 (BUTKEG) H=-223.7 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 ]

[ 39, 7, 7, 7, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 1, 1, 16, 6, 1, 6, 1, 1, 1, 16, 16, 8 ]

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

[ 0, 0, 0, 2.3541998863220215, 0, 0, -0.8234000205993652, 0, -2.2063000202178955, -1.3705999851226807, 0.0007999999797903001, 1.9772000312805176, -2.608599901199341, 1.3193000555038452, -0.42559999227523804, -2.6101999282836914, -1.3215999603271484, -0.42750000953674316, 0.12460000067949295, -2.3857998847961426, -0.1704999953508377, -2.0429999828338623, -0.007699999958276749, 2.946899890899658, -1.5324000120162964, 0.03099999949336052, -3.150599956512451, -1.0599000453948975, 3.0455000400543213, -0.6133999824523926, -2.287600040435791, 2.5894999504089355, 0.16429999470710754, -3.725100040435791, 0.7038999795913696, 0.08320000022649765, -4.8541998863220215, 1.3982000350952148, 0.5069000124931335, -5.975500106811523, 0.694599986076355, 0.945900022983551, -5.974899768829346, -0.696399986743927, 0.9483000040054321, -4.853499889373779, -1.4004000425338745, 0.5101000070571899, -3.7251999378204346, -0.7062000036239624, 0.08420000225305557, -2.284600019454956, -2.5903000831604004, 0.16269999742507935, -1.0583000183105469, -3.0427000522613525, -0.6194999814033508, -0.9225000143051147, 4.137499809265137, -0.5896000266075134, -1.0923000574111938, 2.6865999698638916, -1.6770999431610107, -2.1043999195098877, 2.445499897003174, 1.2448999881744385, -3.1280999183654785, 3.2943999767303467, 0.023800000548362732, -4.876500129699707, 2.484999895095825, 0.5008000135421753, -6.852700233459473, 1.2409000396728516, 1.2919000387191772, -6.851500034332275, -1.242300033569336, 1.2963999509811401, -4.874800205230713, -2.4872000217437744, 0.5063999891281128, -2.099299907684326, -2.4458000659942627, 1.2426999807357788, -3.1236000061035156, -3.2973999977111816, 0.025100000202655792, -0.9210000038146973, -4.134699821472168, -0.6033999919891357, -1.0930999517440796, -2.6767001152038574, -1.6812000274658203, 1.320099949836731, 1.3188999891281128, 2.308799982070923, 1.3172999620437622, -1.3215999603271484, 2.30649995803833, 0.9578999876976013, 3.039900064468384, 0.7864000201225281, 0.9580000042915344, -3.0408999919891357, 0.7827000021934509, 0.6518999934196472, 2.5866000652313232, 2.208199977874756, 1.2238999605178833, 0.7027999758720398, 3.531399965286255, 1.222100019454956, -0.7073000073432922, 3.5302000045776367, 0.6495000123977661, -2.589400053024292, 2.2042999267578125, 3.4900999069213867, 0.018200000748038292, 0.323199987411499, 0.895799994468689, 4.132299900054932, 0.6651999950408936, 1.9636000394821167, 2.673099994659424, 0.44679999351501465, 0.8974000215530396, -4.132999897003174, 0.6589999794960022, 1.9648000001907349, -2.6728999614715576, 0.446399986743927, -0.4251999855041504, 2.4407999515533447, 2.408900022506714, 1.0715999603271484, 3.294300079345703, 2.9470999240875244, 1.2166999578475952, 1.3960000276565552, 4.7378997802734375, 1.212499976158142, -1.402500033378601, 4.735400199890137, -0.427700012922287, -2.4439001083374023, 2.4042999744415283, 1.0683000087738037, -3.297499895095825, 2.9433000087738037, 5.040999889373779, 0.020800000056624413, 0.7041000127792358, 1.1908999681472778, 0.691100001335144, 5.941199779510498, 1.2309999465942383, 2.4827001094818115, 4.757500171661377, 1.1886999607086182, -0.6998000144958496, 5.940000057220459, 1.2239999771118164, -2.489300012588501, 4.7530999183654785, 1.1687999963760376, 1.2366000413894653, 6.884399890899658, 1.1648999452590942, -1.2467999458312988, 6.882299900054932, -2.951900005340576, -0.019099999219179153, 4.2581000328063965, -2.4451000690460205, 0.05040000006556511, -4.460899829864502, 0.12099999934434891, 2.385200023651123, -0.16410000622272491 ]

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

-935.9608

null

PW91D

kJ/mol

null

-908.978184

kJ/mol

MOPAC_1152/PM7_reference

Zr(IV)(Cp)2C4 (CPDZRA)

1,152

0

1

[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr]1CC=CC1

3.1.0

C1=CC[Zr]C1.c1cc[cH-]c1.c1cc[cH-]c1

2024.03.5

C1C=CC[Zr]1.C1=C[CH]C=C1.C1=C[CH]C=C1

20240905

[ "PM7" ]

Zr(IV)(Cp)2C4 (CPDZRA) H=23.2 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 ]

[ 40, 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 ]

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

[ 0, 0, 0, 2.2235000133514404, 0, 0, 2.049099922180176, 0, 1.4434000253677368, 1.0937000513076782, -0.6980999708175659, 2.142199993133545, 0.08309999853372574, -1.572700023651123, 1.5676000118255615, -0.8593999743461609, 2.375699996948242, -0.43290001153945923, 0.16590000689029694, 2.5130999088287354, 0.5468000173568726, -0.2930000126361847, 1.8992999792099, 1.746500015258789, -1.586300015449524, 1.3583999872207642, 1.50409996509552, -1.942199945449829, 1.6658999919891357, 0.1581999957561493, -0.839900016784668, 0.0284000001847744, -2.4368999004364014, -1.792099952697754, -0.7376000285148621, -1.7019000053405762, -1.1578999757766724, -1.937399983406067, -1.2782000303268433, 0.18400000035762787, -1.9156999588012695, -1.7527999877929688, 0.382099986076355, -0.6973000168800354, -2.4635000228881836, 2.2209999561309814, -0.9682999849319458, -0.5130000114440918, 2.9556000232696533, 0.6639999747276306, -0.4235000014305115, 2.713399887084961, 0.6740000247955322, 1.9946000576019287, 1.0303000211715698, -0.5616999864578247, 3.226599931716919, -0.6570000052452087, -1.9943000078201294, 2.224100112915039, 0.4124000072479248, -2.302500009536743, 0.819599986076355, -0.855400025844574, 2.8238000869750977, -1.4078999757766724, 1.080299973487854, 3.0625, 0.429500013589859, 0.211899995803833, 1.9187999963760376, 2.6939001083374023, -2.221299886703491, 0.8919000029563904, 2.232599973678589, -2.9010000228881836, 1.492900013923645, -0.2904999852180481, -1.0427000522613525, 0.9383999705314636, -2.9674999713897705, -2.83270001411438, -0.5044000148773193, -1.5860999822616577, -1.634600043296814, -2.7562999725341797, -0.7731999754905701, 0.8895999789237976, -2.7207000255584717, -1.6776000261306763, 1.2676000595092773, -0.42089998722076416, -3.003999948501587 ]

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

97.0688

null

PW91D

kJ/mol

null

110.465968

kJ/mol

MOPAC_1153/PM7_reference

Zr(IV)(Cp)2ClOS (BUWMAH)

1,153

0

1

CN(C(=S)O[Zr](C1C=CC=C1)(C1C=CC=C1)Cl)C

3.1.0

CN(C)C(=S)O[Zr](Cl)(C1C=CC=C1)C1C=CC=C1

2024.03.5

CN(C)C(=S)O[Zr](C1C=CC=C1)(C2C=CC=C2)Cl

20240905

[ "PM7" ]

Zr(IV)(Cp)2ClOS (BUWMAH) H=-127.8 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 ]

[ 40, 17, 16, 8, 6, 7, 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, 6 ]

[ "Zr", "Cl", "S", "O", "C", "N", "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", "C" ]

[ 0, 0, 0, 2.404099941253662, 0, 0, -0.02590000070631504, 0, -4.4405999183654785, -0.650600016117096, -0.02329999953508377, -1.8860000371932983, -1.0714000463485718, -0.03840000182390213, -3.1061999797821045, -2.431999921798706, -0.08389999717473984, -3.216599941253662, -1.4738999605178833, -1.514799952507019, 1.3669999837875366, -3.329900026321411, -0.032099999487400055, -2.062299966812134, -1.4254000186920166, -2.110100030899048, 0.07209999859333038, -0.0917000025510788, -2.552999973297119, -0.16169999539852142, 0.6801000237464905, -2.2571001052856445, 0.9987999796867371, -0.16599999368190765, -1.608299970626831, 1.9408999681472778, -1.5103000402450562, 1.5650999546051025, 1.2654999494552612, -1.3782000541687012, 2.1440999507904053, -0.03020000085234642, -0.024000000208616257, 2.5525999069213867, -0.19629999995231628, 0.6769999861717224, 2.2541000843048096, 1.007599949836731, -0.23330000042915344, 1.636299967765808, 1.9088000059127808, -4.11870002746582, -0.5153999924659729, -4.430699825286865, -2.5539000034332275, -0.7404000163078308, -5.24560022354126, -3.1593000888824463, 0.9132000207901001, -4.94980001449585, -3.964099884033203, -0.9362999796867371, -2.024399995803833, -2.775399923324585, 0.025499999523162842, -1.1065000295639038, -3.9860000610351562, 0.8553000092506409, -2.1198999881744385, -2.361799955368042, -1.205399990081787, 1.8842999935150146, -2.263000011444092, -2.286400079727173, -0.5767999887466431, 0.25429999828338623, -3.085700035095215, -1.0312999486923218, 1.7062000036239624, -2.5464000701904297, 1.1639000177383423, 0.0982000008225441, -1.3436000347137451, 2.947999954223633, -2.4319000244140625, 1.2836999893188477, 1.7376999855041504, -2.1744000911712646, 2.329900026321411, -0.7271000146865845, 0.3817000091075897, 3.0643999576568604, -1.0528000593185425, 1.6991000175476074, 2.523099899291992, 1.2243000268936157, -0.03189999982714653, 1.3801000118255615, 2.932300090789795, -3.1006999015808105, -0.10409999638795853, -4.520299911499023 ]

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

-534.7152

null

PW91D

kJ/mol

null

-499.06752

kJ/mol

MOPAC_1154/PM7_reference

Zr(IV)(Cp)2F2 (FDCPZR)

1,154

0

1

[CH]1C=CC=C1.F[Zr](C1C=CC=C1)F

3.1.0

F[Zr](F)C1C=CC=C1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=CC(C=C1)[Zr](F)F

20240905

[ "PM7" ]

Zr(IV)(Cp)2F2 (FDCPZR) H=-193.8 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 ]

[ 40, 9, 9, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

[ "Zr", "F", "F", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C" ]

[ 0, 0, 0, 1.955899953842163, 0, 0, -0.5705999732017517, 0, -1.8710999488830566, 0.133200004696846, -2.5441999435424805, -0.07900000363588333, -1.6792000532150269, -1.5910999774932861, 0.9815999865531921, 0.09220000356435776, 2.5429000854492188, -0.10949999839067459, -1.2855000495910645, 2.188499927520752, -0.20010000467300415, 0.5558000206947327, 2.18149995803833, 1.1887999773025513, -1.6664999723434448, 1.5772000551223755, 1.0268000364303589, -0.5221999883651733, 1.572700023651123, 1.8901000022888184, 0.7366999983787537, -3.060800075531006, -0.8040000200271606, 1.5109000205993652, -2.349100112915039, 1.6653000116348267, -0.608299970626831, -1.267199993133545, 2.91729998588562, -1.8615000247955322, -2.441499948501587, -1.0755000114440918, -2.6903998851776123, -1.3240000009536743, 1.2239999771118164, 0.6610999703407288, 3.0592000484466553, -0.8622999787330627, -1.9361000061035156, 2.4019999504089355, -1.031000018119812, 1.5343999862670898, 2.3886001110076904, 1.5865999460220337, -2.663300037384033, 1.2939000129699707, 1.307800054550171, -0.5198000073432922, 1.2872999906539917, 2.9251999855041504, 0.5446000099182129, -2.1603000164031982, 1.2303999662399292, -0.5669999718666077, -1.5599000453948975, 1.88510000705719, -1.2450000047683716, -2.2114999294281006, -0.22300000488758087 ]

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

-810.8592

null

PW91D

kJ/mol

null

-743.605584

kJ/mol

MOPAC_1155/PM7_reference

Zr(IV)(Cp)2I2 (IDCPZR)

1,155

0

1

C1=CC(C=C1)[Zr]C1C=CC=C1.[I].[I]

3.1.0

C1=CC([Zr]C2C=CC=C2)C=C1.I.I

2024.03.5

C1=CC(C=C1)[Zr]C2C=CC=C2.[I].[I]

20240905

[ "PM7" ]

Zr(IV)(Cp)2I2 (IDCPZR) H=-48.8 HR=PW91D D=5.43 DR=PW91D

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

[ 40, 53, 53, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.938199996948242, 0, 0, -0.3882000148296356, 0, -2.9124999046325684, 0.03480000048875809, 2.5044000148773193, -0.20430000126361847, 0.25200000405311584, -2.501499891281128, -0.009800000116229057, 0.45089998841285706, -2.0657999515533447, 1.3336000442504883, -0.7692999839782715, -1.4976999759674072, 1.7997000217437744, -1.7289999723434448, -1.5882999897003174, 0.7412999868392944, -1.0982999801635742, -2.2260000705718994, -0.36719998717308044, 0.5831999778747559, 3.0506999492645264, -0.9564999938011169, -1.99590003490448, 2.3157999515533447, -1.118499994277954, -2.6965999603271484, 1.2156000137329102, 1.2300000190734863, -0.5648999810218811, 1.3216999769210815, 2.863800048828125, 1.4428999423980713, 2.4988999366760254, 1.5298999547958374, 0.9659000039100647, -3.0460000038146973, -0.6087999939918518, 1.3306000232696533, -2.248800039291382, 1.930999994277954, -0.9768999814987183, -1.1920000314712524, 2.810499906539917, -2.77810001373291, -1.3616000413894653, 0.8217999935150146, -1.593500018119812, -2.5601999759674072, -1.2660000324249268, -1.329300045967102, 2.0994999408721924, -0.2978000044822693, -1.701300024986267, 1.5104000568389893, 0.9448000192642212, -0.5662000179290771, 1.5649000406265259, 1.8154000043869019, 0.4986000061035156, 2.1937999725341797, 1.1061999797821045 ]

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

-204.1792

null

PW91D

kJ/mol

null

5.43

PW91D

D

-228.952664

kJ/mol

MOPAC_1156/PM7_reference

Zr(IV)(Cp)2O2Cl (CUBZOO)

1,156

0

1

Cl[Zr](C1C=CC=C1)(C1C=CC=C1)ON(=O)=O

3.1.0

O=[N+2](=O)O[Zr](Cl)(C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Zr](C2C=CC=C2)(ON(=O)=O)Cl

20240905

[ "PM7" ]

Zr(IV)(Cp)2O2Cl (CUBZOO) H=-125.3 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 ]

[ 40, 17, 8, 8, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.4045000076293945, 0, 0, -0.4528000056743622, 0, -1.9112000465393066, -2.091900110244751, 0.13950000703334808, -3.2888998985290527, 0.09139999747276306, 2.5515999794006348, -0.11699999868869781, -0.8931999802589417, 0.023099999874830246, -3.1665000915527344, -1.2863999605178833, 2.1914000511169434, -0.14470000565052032, -1.6088000535964966, 1.5801000595092773, 1.1004999876022339, -0.42809998989105225, 1.5886000394821167, 1.912500023841858, 0.6150000095367432, 2.1947999000549316, 1.1601999998092651, -0.9580000042915344, -1.482300043106079, 1.8014999628067017, 0.38659998774528503, -1.9160000085830688, 1.6246000528335571, 0.49779999256134033, -2.4876999855041504, 0.32199999690055847, -0.7773000001907349, -2.4135000705718994, -0.3027999997138977, -1.6783000230789185, -1.7796000242233276, 0.6029000282287598, 0.6244999766349792, 3.0785999298095703, -0.888700008392334, -1.9788000583648682, 2.4058001041412354, -0.940500020980835, -2.5917000770568848, 1.295699954032898, 1.42739999294281, -0.375900000333786, 1.305899977684021, 2.9472999572753906, 1.6069999933242798, 2.4189000129699707, 1.517199993133545, -1.3867000341415405, -1.114799976348877, 2.715399980545044, 1.1640000343322754, -1.8985999822616577, 2.368299961090088, 1.3767000436782837, -2.9628000259399414, -0.08079999685287476, -1.0372999906539917, -2.830199956893921, -1.2596999406814575, -2.736799955368042, -1.6638000011444092, 0.4584999978542328, -0.04919999837875366, -0.07519999891519547, -4.022299766540527 ]

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

-524.2552

null

PW91D

kJ/mol

null

-493.557192

kJ/mol

MOPAC_1157/PM7_reference

Zr(IV)(Me)6(2-) (JAMWOJ)

1,157

-2

1

C[Zr-2](C)(C)(C)(C)C

3.1.0

C[Zr](C)(C)(C)(C)C

2024.03.5

C[Zr](C)(C)(C)(C)C

20240905

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

Zr(IV)(Me)6(2-) (JAMWOJ) H=56.1 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 ]

[ 40, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3993000984191895, 0, 0, -1.708799958229065, 0, -1.6829999685287476, 0.19140000641345978, 2.188499927520752, -0.9678999781608582, 0.5442000031471252, -2.1870999336242676, -0.8176000118255615, 0.1914999932050705, 1.121999979019165, 2.110599994659424, -1.6166000366210938, -1.1270999908447266, 1.3660000562667847, 2.5896999835968018, -0.14079999923706055, -1.0262000560760498, 2.469399929046631, -0.8202000260353088, 0.6628000140190125, 2.4542999267578125, 0.9776999950408936, 0.39910000562667847, -1.1246000528335571, 0.22519999742507935, -2.5304999351501465, -1.972599983215332, -1.0063999891281128, -1.496000051498413, -2.2727999687194824, 0.7660999894142151, -1.2226999998092651, 0.4180000126361847, 1.8640999794006348, -1.9464999437332153, -0.7730000019073486, 2.557499885559082, -0.7566999793052673, 0.9879999756813049, 2.439500093460083, -0.31869998574256897, 1.0480999946594238, -1.8203999996185303, -1.6714999675750732, -0.478300005197525, -2.4451000690460205, -0.9016000032424927, 1.1030999422073364, -2.579900026321411, -0.01640000008046627, 0.965499997138977, 1.7506999969482422, 1.7580000162124634, -0.795799970626831, 1.4957000017166138, 2.129199981689453, 0.4431999921798706, 0.29170000553131104, 2.709700107574463, -1.9388999938964844, -1.7294000387191772, 0.5583000183105469, -0.8998000025749207, -1.5206999778747559, 2.0353000164031982, -2.217099905014038, -0.3160000145435333, 1.6675000190734863 ]

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

234.7224

null

PW91D

kJ/mol

null

343.878776

kJ/mol

MOPAC_1158/PM7_reference

Zr(IV)2F8N2 (FELKAI)

1,158

0

1

C[C][N][Zr](Cl)(Cl)(Cl)(Cl)Cl.C[C][N][Zr](Cl)(Cl)Cl

3.1.0

C[C-2][N-][Zr](Cl)(Cl)(Cl)(Cl)Cl.C[C-2][N-][Zr](Cl)(Cl)Cl

2024.03.5

C[C][N][Zr](Cl)(Cl)Cl.C[C][N][Zr](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Zr(IV)2F8N2 (FELKAI) H=-414.2 HR=PW91D

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

[ 40, 40, 17, 17, 17, 7, 6, 6, 17, 17, 17, 7, 6, 6, 1, 1, 1, 1, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 3.937299966812134, 0, 0, 1.9651000499725342, 0, -1.6557999849319458, -1.3583999872207642, 0.8722000122070312, 1.7704999446868896, -0.2094999998807907, -2.4298999309539795, -0.029500000178813934, 0.9577999711036682, 2.2202999591827393, 0.004999999888241291, 1.2858999967575073, 3.3322999477386475, -0.009200000204145908, 1.6857999563217163, 4.707099914550781, -0.022099999710917473, 5.305500030517578, -0.8508999943733215, 1.7711999416351318, 5.3028998374938965, -0.8762000203132629, -1.7628999948501587, 4.120999813079834, 2.4296998977661133, -0.011300000362098217, 2.9725000858306885, -2.2170000076293945, -0.010200000368058681, 2.565999984741211, -3.302999973297119, -0.03480000048875809, 2.063699960708618, -4.643499851226807, -0.06509999930858612, 1.190999984741211, 5.297900199890137, 0.7735000252723694, 2.785599946975708, 4.813300132751465, 0.13689999282360077, 1.4631999731063843, 5.200300216674805, -0.989300012588501, 1.404099941253662, -4.853799819946289, 0.8062999844551086, 2.8677000999450684, -5.402900218963623, -0.06830000132322311, 1.427899956703186, -4.821800231933594, -0.9610000252723694, 1.9663000106811523, -0.012199999764561653, 1.6535999774932861, -1.3587000370025635, 0.9107999801635742, -1.7516000270843506 ]

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

-1,733.0128

null

PW91D

kJ/mol

null

-1,934.982848

kJ/mol

MOPAC_1159/PM7_reference

Zr(IV)Br4N2 (FIMZUW10)

1,159

0

1

C[C][N][Zr]([N][C]C)(Br)(Br)(Br)Br

3.1.0

C[C-2][N-][Zr](Br)(Br)(Br)(Br)[N-][C-2]C

2024.03.5

C[C][N][Zr]([N][C]C)(Br)(Br)(Br)Br

20240905

[ "PM7" ]

Zr(IV)Br4N2 (FIMZUW10) H=-136.9 HR=PW91D

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

[ 40, 7, 7, 35, 35, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 35, 35 ]

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

[ 0, 0, 0, 2.359800100326538, 0, 0, -1.717900037765503, 0, -1.6138999462127686, 0.7986000180244446, 0.9871000051498413, 2.2304000854492188, 0.36890000104904175, 2.040800094604492, -1.5155999660491943, -2.55430006980896, -0.04659999907016754, -2.4154000282287598, -3.5876998901367188, -0.10209999978542328, -3.4052999019622803, 3.5169999599456787, 0.06549999862909317, 0.02199999988079071, 4.946300029754639, 0.14650000631809235, 0.04919999837875366, -3.471299886703491, 0.6869999766349792, -4.1768999099731445, -4.596799850463867, 0.028999999165534973, -2.9595000743865967, -3.6006999015808105, -1.0755000114440918, -3.9391000270843506, 5.326000213623047, 1.0140000581741333, -0.5302000045776367, 5.425300121307373, -0.7594000101089478, -0.37700000405311584, 5.336599826812744, 0.26019999384880066, 1.0831999778747559, 0.7369999885559082, -2.2290000915527344, -1.0149999856948853, -2.177000045776367, -0.7924000024795532, 1.118299961090088 ]

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

-572.7896

null

PW91D

kJ/mol

null

-731.559848

kJ/mol

MOPAC_1160/PM7_reference

Zr(IV)Cl4N2 (FUFSOO)

1,160

0

1

Cl[Zr](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(Cl)(Cl)Cl

3.1.0

Cl[Zr](Cl)(Cl)(Cl)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Zr](N2C=CC=C[CH]2)(Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Zr(IV)Cl4N2 (FUFSOO) H=-182.1 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 ]

[ 40, 17, 7, 6, 6, 6, 6, 6, 17, 17, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.44350004196167, 0, 0, -0.015699999406933784, 0, -2.464900016784668, 1.1190999746322632, -0.2409999966621399, -3.1610000133514404, 1.1116000413894653, -0.41839998960494995, -4.549200057983398, -0.10180000215768814, -0.35589998960494995, -5.230899810791016, -1.2733999490737915, -0.12049999833106995, -4.513899803161621, -1.1953999996185303, 0.0502999983727932, -3.1277999877929688, -0.15320000052452087, -2.319000005722046, -0.718999981880188, -1.6349999904632568, -0.551800012588501, 1.7101999521255493, 0.7064999938011169, 1.1902999877929688, 2.044600009918213, 0.46950000524520874, 2.49399995803833, 2.306299924850464, 1.2230000495910645, 0.40459999442100525, 3.021399974822998, 0.7473999857902527, 3.0589001178741455, 3.5576000213623047, 1.5227999687194824, 0.9049999713897705, 4.291600227355957, 1.2788000106811523, 2.2513999938964844, 4.559700012207031, 2.0550999641418457, -0.2937000095844269, -2.5771000385284424, 2.041300058364868, -0.6115000247955322, -5.07889986038208, -0.1348000019788742, -0.4932999908924103, -6.31220006942749, -2.236299991607666, -0.07289999723434448, -5.016600131988525, -2.0950000286102295, 0.2353000044822693, -2.5169999599456787, 0.04280000180006027, 3.093899965286255, 1.4845000505447388, 1.391800045967102, -0.6539000272750854, 2.7592999935150146, 0.5429999828338623, 4.111599922180176, 3.736799955368042, 1.9342999458312988, 0.24819999933242798, 5.054299831390381, 1.4988000392913818, 2.6656999588012695, 5.5441999435424805, -1.0721999406814575, 2.099299907684326, -0.6676999926567078 ]

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

-761.9064

null

PW91D

kJ/mol

null

-809.081

kJ/mol

MOPAC_1161/PM7_reference

Zr(IV)Cl4N2 (KECKUY)

1,161

0

1

Cl[Zr]1(Cl)(Cl)(Cl)N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

Cl[Zr]1(Cl)(Cl)(Cl)N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Zr]2(Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Zr(IV)Cl4N2 (KECKUY) H=-179.0 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 ]

[ 40, 17, 17, 17, 17, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4374001026153564, 0, 0, -1.8945000171661377, 0, -1.5371999740600586, -0.42730000615119934, -2.0467000007629395, 1.2031999826431274, -0.4156999886035919, 2.0713999271392822, 1.1624000072479248, 0.6955000162124634, -1.3853000402450562, -1.971500039100647, 0.7009000182151794, 1.3467999696731567, -1.9982999563217163, 0.6909999847412109, -2.7302000522613525, -1.907099962234497, 1.0681999921798706, -3.532399892807007, -2.9944000244140625, 1.4606000185012817, -2.913599967956543, -4.174600124359131, 1.4687999486923218, -1.519700050354004, -4.246300220489502, 1.0786000490188599, -0.774399995803833, -3.126300096511841, 1.0670000314712524, 0.7121000289916992, -3.1454999446868896, 1.4184999465942383, 1.4341000318527222, -4.293399810791016, 1.395799994468689, 2.8290998935699463, -4.255199909210205, 1.0264999866485596, 3.472100019454956, -3.080699920654297, 0.6826000213623047, 2.6926000118255615, -1.96589994430542, 0.37299999594688416, -3.1774001121520996, -0.9463000297546387, 1.0499000549316406, -4.616399765014648, -2.9042000770568848, 1.7604000568389893, -3.506200075149536, -5.040299892425537, 1.777400016784668, -1.0303000211715698, -5.166900157928467, 1.7059999704360962, 0.9248999953269958, -5.210100173950195, 1.6664999723434448, 3.403700113296509, -5.142399787902832, 0.9993000030517578, 4.557700157165527, -3.015199899673462, 0.38119998574256897, 3.1593000888824463, -1.0089999437332153 ]

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

-748.936

null

PW91D

kJ/mol

null

-748.730984

kJ/mol

MOPAC_1162/PM7_reference

Zr(IV)N2Cl4 (FAZXEJ)

1,162

0

1

C[C][N][Zr]([N][C]C)(Cl)(Cl)(Cl)Cl

3.1.0

C[C-2][N-][Zr](Cl)(Cl)(Cl)(Cl)[N-][C-2]C

2024.03.5

C[C][N][Zr]([N][C]C)(Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Zr(IV)N2Cl4 (FAZXEJ) H=-185.0 HR=PW91D

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

[ 40, 17, 17, 17, 17, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4245998859405518, 0, 0, -1.3473000526428223, 0, -2.015000104904175, -0.7572000026702881, 1.680799961090088, 1.587399959564209, -0.886900007724762, -1.6957999467849731, 1.5003000497817993, 0.49059998989105225, 2.203700065612793, -0.9463000297546387, 0.5254999995231628, -2.200000047683716, -0.9462000131607056, 0.6536999940872192, 3.335700035095215, -1.1238000392913818, 0.6085000038146973, -3.3371999263763428, -1.1449999809265137, 0.8565999865531921, 4.73829984664917, -1.3393000364303589, 0.7098000049591064, -4.745699882507324, -1.391700029373169, 1.923799991607666, 4.986100196838379, -1.5063999891281128, 0.2937999963760376, 5.113800048828125, -2.2167999744415283, 0.5228999853134155, 5.33620023727417, -0.4641000032424927, 0.2883000075817108, -5.029099941253662, -2.376699924468994, 0.1543000042438507, -5.3308000564575195, -0.6269000172615051, 1.757699966430664, -5.103700160980225, -1.3698999881744385 ]

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

-774.04

null

PW91D

kJ/mol

null

-878.045872

kJ/mol

MOPAC_1163/PM7_reference

ZrC12 (JANDIL10)

1,163

0

1

C1=CC2[Zr]345(C1CC3[CH]2)C1C=CC4[CH]C5C1

3.1.0

C1=CC2CC3[CH-]C1[Zr]2314C2C=CC1CC4[CH-]2

2024.03.5

C1C2C=CC3[CH]C1[Zr]2345C6CC4[CH]C5C=C6

20240905

[ "PM7" ]

ZrC12 (JANDIL10) H=46.4 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 ]

[ 40, 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, 6, 6 ]

[ "Zr", "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", "C", "C" ]

[ 0, 0, 0, 2.3436999320983887, 0, 0, -0.052799999713897705, 0, -2.460700035095215, -1.4644999504089355, -1.8020000457763672, -1.2997000217437744, 0.3059999942779541, 0.6100999712944031, 2.358299970626831, 0.23199999332427979, -0.781499981880188, 2.3239998817443848, 0.845300018787384, -1.6430000066757202, 1.3868999481201172, 2.1893999576568604, -1.3125, 0.7530999779701233, -0.16429999470710754, -1.2948999404907227, -1.9076000452041626, -0.7197999954223633, 1.1512000560760498, -2.0439000129699707, -1.7553999423980713, 1.3177000284194946, -1.042799949645996, -2.421299934387207, 0.35659998655319214, -0.2736999988555908, -2.108599901199341, -1.0078999996185303, -0.1736000031232834, 3.024199962615967, -0.05249999836087227, -0.8425999879837036, 2.5710999965667725, 2.119999885559082, 0.1379999965429306, 0.9850999712944031, 2.5706000328063965, 1.8472000360488892, -0.2597000002861023, 1.1096999645233154, 3.152100086212158, -0.424699991941452, -1.26010000705719, 3.066499948501587, 0.6093000173568726, -2.7004001140594482, 1.4111000299453735, 2.9409000873565674, -1.2934000492095947, 1.583799958229065, 2.488600015640259, -2.1510000228881836, 0.08389999717473984, 0.5001999735832214, -2.0757999420166016, -2.258699893951416, 0.6873000264167786, 0.1216999962925911, -3.2662999629974365, -0.48500001430511475, 2.0743000507354736, -2.584700107574463, -2.134999990463257, 2.3424999713897705, -0.9740999937057495, -3.2348999977111816, 0.7242000102996826, 0.37059998512268066, -2.634000062942505, -1.6187000274658203, 0.552299976348877, -1.3186999559402466, -2.853300094604492, -0.9621999859809875, -2.214400053024292, -1.8428000211715698, -2.13100004196167, 2.0453999042510986, 1.2503999471664429, 0.5626000165939331, 1.0902999639511108, 1.5223000049591064, 1.5490000247955322 ]

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

194.1376

null

PW91D

kJ/mol

null

178.556384

kJ/mol

MOPAC_1164/PM7_reference

[2.2]Metacyclophane

1,164

0

1

c1cc2CCc3cccc(CCc(c1)c2)c3

3.1.0

c1cc2cc(c1)CCc1cccc(c1)CC2

2024.03.5

C1CC2=CC(=CC=C2)CCC3=CC=CC1=C3

20240905

[ "PM7" ]

[2.2]Metacyclophane H=40.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.395900011062622, 0, 0, 2.079699993133545, 0, 1.219599962234497, 1.3956999778747559, -0.31610000133514404, 2.3968000411987305, -0.0003000000142492354, -0.3158999979496002, 2.397599935531616, -0.6919999718666077, -0.10249999910593033, 1.2060999870300293, 1.1953999996185303, -3.396399974822998, -0.4496999979019165, 2.288300037384033, -2.535399913787842, -0.33719998598098755, 2.9237000942230225, -2.3951001167297363, 0.8999000191688538, 2.2904000282287598, -2.849299907684326, 2.0604000091552734, 1.1955000162124634, -3.707900047302246, 1.9493000507354736, 0.6875, -4.020199775695801, 0.6890000104904175, 2.6916000843048096, -1.6331000328063965, -1.4645999670028687, 2.177799940109253, -0.1671999990940094, -1.268399953842163, 2.1738998889923096, -0.8083999752998352, 3.5797998905181885, 2.6993000507354736, -2.27020001411438, 3.3815999031066895, 3.156100034713745, 0.15119999647140503, 1.2395000457763672, -0.5454999804496765, -0.5103999972343445, 3.316699981689453, -1.7795000076293945, -0.07010000199079514, 1.2105000019073486, 3.8615000247955322, -1.8492000102996826, 0.9696999788284302, 0.7214000225067139, -4.10890007019043, 2.84060001373291, -0.1444000005722046, -4.715700149536133, 0.5989000201225281, 2.3094000816345215, -2.0185000896453857, -2.4296000003814697, 3.7941999435424805, -1.6166000366210938, -1.568600058555603, 1.5643999576568604, 0.11479999870061874, -2.145900011062622, 3.044800043106079, 0.5220000147819519, -1.2786999940872192, 3.0350000858306885, -0.1412000060081482, 3.7792000770568848, 1.5520000457763672, -0.7752000093460083, 4.4953999519348145, 2.3289999961853027, -2.89739990234375, 4.215400218963623, 3.802799940109253, -2.271199941635132, 3.476900100708008, -0.5472000241279602, 0.05130000039935112, -0.9369999766349792, 0.7222999930381775, -3.558000087738037, -1.4141000509262085 ]

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

170.2888

null

NIST

kJ/mol

null

174.11716

kJ/mol

MOPAC_1165/PM7_reference

[2.2]Paracyclophane

1,165

0

1

C1Cc2ccc(cc2)CCc2ccc1cc2

3.1.0

c1cc2ccc1CCc1ccc(cc1)CC2

2024.03.5

C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2

20240905

[ "PM7" ]

[2.2]Paracyclophane H=58.48 HR=NIST

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

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

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

[ 0, 0, 0, 1.3990999460220337, 0, 0, 2.0868000984191895, 0, 1.2109999656677246, 1.3704999685287476, 0.0017999999690800905, 2.412899971008301, 0.013100000098347664, 0.33959999680519104, 2.388700008392334, -0.6746000051498413, 0.33899998664855957, 1.1777000427246094, -0.31839999556541443, -2.6280999183654785, 0.18199999630451202, 1.0394999980926514, -2.96370005607605, 0.20880000293254852, 1.7249000072479248, -2.962599992752075, 1.4211000204086304, 1.0475000143051147, -2.6259000301361084, 2.5978000164031982, -0.351500004529953, -2.627000093460083, 2.5947000980377197, -1.0369000434875488, -2.628200054168701, 1.3825000524520874, -0.9401999711990356, -2.092400074005127, -1.0717999935150146, -0.7560999989509583, -0.5372999906539917, -1.1770000457763672, 1.9945000410079956, -0.5340999960899353, 3.665600061416626, 1.8008999824523926, -2.0878000259399414, 3.77620005607605, 1.944599986076355, -0.08910000324249268, -0.9352999925613403, 3.169600009918213, -0.08910000324249268, 1.2214000225067139, -0.5220000147819519, 0.5153999924659729, 3.3178000450134277, -1.7467999458312988, 0.5139999985694885, 1.1608999967575073, 1.576799988746643, -3.1377999782562256, -0.7193999886512756, 2.797300100326538, -3.136399984359741, 1.4395999908447266, -0.8992000222206116, -2.5388998985290527, 3.528899908065796, -2.119800090789795, -2.5408999919891357, 1.3697999715805054, -2.0202999114990234, -2.3290998935699463, -1.1093000173568726, -0.4975999891757965, -2.568700075149536, -1.9668999910354614, -1.7517000436782837, -0.061799999326467514, -1.257200002670288, -0.2337999939918518, -0.3012000024318695, -2.123199939727783, 1.5577000379562378, -0.05339999869465828, 4.561200141906738, 3.075900077819824, -0.3034000098705292, 3.6984000205993652, 1.2725000381469727, -2.3169000148773193, 4.720799922943115, 2.793600082397461, -2.5680999755859375, 3.8633999824523926 ]

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

244.68032

null

NIST

kJ/mol

null

199.271368

kJ/mol

MOPAC_1166/PM7_reference

[3.3]Paracyclophane

1,166

0

1

C1Cc2ccc(cc2)CCCc2ccc(C1)cc2

3.1.0

c1cc2ccc1CCCc1ccc(cc1)CCC2

2024.03.5

C1CC2=CC=C(CCCC3=CC=C(C1)C=C3)C=C2

20240905

[ "PM7" ]

[3.3]Paracyclophane H=30.92 HR=NIST

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

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

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

[ 0, 0, 0, 1.3980000019073486, 0, 0, 2.0964999198913574, 0, 1.2028000354766846, 1.4038000106811523, -0.0019000000320374966, 2.4172000885009766, 0.017500000074505806, 0.1615999937057495, 2.4114999771118164, -0.6820999979972839, 0.16269999742507935, 1.2069000005722046, -0.3034999966621399, -3.0288000106811523, 0.17299999296665192, 1.0650999546051025, -3.3131000995635986, 0.18979999423027039, 1.7634999752044678, -3.315999984741211, 1.392699956893921, 1.1002999544143677, -3.0336999893188477, 2.590399980545044, -0.29019999504089355, -2.9112000465393066, 2.5871999263763428, -0.9898999929428101, -2.9093000888824463, 1.382599949836731, -1.0155999660491943, -2.800600051879883, -1.126099944114685, -0.7583000063896179, -0.22840000689029694, -1.2726999521255493, 2.1324000358581543, -0.23479999601840973, 3.706399917602539, 1.8766000270843506, -2.8076000213623047, 3.8526999950408936, 1.9407999515533447, -0.03720000013709068, -0.9412000179290771, 3.1830999851226807, -0.03720000013709068, 1.1974999904632568, -0.5263000130653381, 0.24400000274181366, 3.349299907684326, -1.7660000324249268, 0.24639999866485596, 1.2146999835968018, 1.592900037765503, -3.4958999156951904, -0.742900013923645, 2.83489990234375, -3.500999927520752, 1.3960000276565552, -0.8281999826431274, -2.77239990234375, 3.521699905395508, -2.0680999755859375, -2.7692999839782715, 1.3871999979019165, -2.0996999740600586, -2.642400026321411, -0.9617000222206116, -0.9419999718666077, -3.7105000019073486, -1.7577999830245972, -0.51419997215271, 0.5720000267028809, -2.002000093460083, -1.8503999710083008, -0.15029999613761902, -1.1032999753952026, 1.4431999921798706, -0.15919999778270721, 4.570499897003174, 2.8870999813079834, 0.5648000240325928, 3.8589999675750732, 1.197100043296814, -2.6505000591278076, 4.713500022888184, 2.4619998931884766, -3.7177999019622803, 4.099999904632568, 2.8357999324798584, -1.606600046157837, 3.7298998832702637, -0.43290001153945923, -1.5996999740600586, -1.8977999687194824, 3.4556000232696533, -1.7201000452041626, 2.8196001052856445, 3.5415000915527344, -1.6283999681472778, 4.583199977874756, 0.6646000146865845, -1.7148000001907349, -1.986799955368042, -0.8259999752044678, -1.6196000576019287, -2.9328999519348145 ]

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

129.36928

null

NIST

kJ/mol

null

78.49184

kJ/mol

MOPAC_1167/PM7_reference

[Fe(II)(CN)6](4-) 1T1(g)

1,167

-4

1

N#C[Fe-4](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=-4", "SYMMETRY", "OPEN(6,6)", "PULAY", "MECI", "ALLVECS", "PM7" ]

[Fe(II)(CN)6](4-) 1T1(g) H=88.5 HR=GRIFFITH ROOT=1,1,T1G

[ 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, 1.8628000020980835, 0, 0, 0, 0, -1.8628000020980835, 0, 0, 1.8628000020980835, -1.8628000020980835, 0, 0, 0, -1.8628000020980835, 0, 0, 1.8628000020980835, 0, 3.053499937057495, 0, 0, 0, 0, 3.053499937057495, -3.053499937057495, 0, 0, 0, -3.053499937057495, 0, 0, 3.053499937057495, 0, 0, 0, -3.053499937057495 ]

[ 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 ]

370.284

null

GRIFFITH

kJ/mol

null

1,238.794536

kJ/mol

MOPAC_1168/PM7_reference

[Fe(II)(CN)6](4-) 1T2(g)

1,168

-4

1

N#C[Fe-4](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=-4", "SYMMETRY", "OPEN(6,4)", "PULAY", "MECI", "ALLVECS", "PM7" ]

[Fe(II)(CN)6](4-) 1T2(g) H=105.6 HR=GRIFFITH ROOT=1,1,T2G

[ 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, 1.92330002784729, 0, 0, 0, 0, -1.92330002784729, 0, 0, 1.92330002784729, -1.92330002784729, 0, 0, 0, -1.92330002784729, 0, 0, 1.92330002784729, 0, 3.1036999225616455, 0, 0, 0, 0, 3.1036999225616455, -3.1036999225616455, 0, 0, 0, -3.1036999225616455, 0, 0, 3.1036999225616455, 0, 0, 0, -3.1036999225616455 ]

[ 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 ]

441.8304

null

GRIFFITH

kJ/mol

null

1,188.410808

kJ/mol

MOPAC_1169/PM7_reference

[Fe(II)(CN)6](4-)

1,169

-4

1

N#C[Fe-4](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=-4", "PM7" ]

[Fe(II)(CN)6](4-) H=484.5 HR=PW91D

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

[ 26, 6, 7, 6, 7, 6, 7, 6, 7, 6, 7, 6, 7 ]

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

[ 0, 0, 0, 1.9082000255584717, 0, 0, 3.091200113296509, 0, 0.00019999999494757503, -1.9082000255584717, 0.00039999998989515007, 0.0019000000320374966, -3.091200113296509, 0.000699999975040555, 0.003000000026077032, -0.0006000000284984708, -1.7973999977111816, -0.6406000256538391, -0.0010000000474974513, -2.9114999771118164, -1.0384000539779663, 0.0005000000237487257, 1.797700047492981, 0.6398000121116638, 0.000699999975040555, 2.9124999046325684, 1.0356999635696411, -0.000699999975040555, 0.6399999856948853, -1.7976000308990479, -0.0012000000569969416, 1.0364999771118164, -2.9121999740600586, 0.0006000000284984708, -0.6406999826431274, 1.7973999977111816, 0.0008999999845400453, -1.0384999513626099, 2.911600112915039 ]

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

2,027.148

null

PW91D

kJ/mol

null

1,123.784744

kJ/mol

MOPAC_1170/PM7_reference

[Cd(CH3S)3](-)

1,170

-1

1

CS[Cd-](SC)SC

3.1.0

CS[Cd](SC)SC

2024.03.5

CS[Cd](SC)SC

20240905

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

[Cd(CH3S)3](-) H=-71.2 HR=PW91D

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

[ 48, 16, 16, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.482599973678589, 0, 0, -1.348099946975708, 0, -2.0601000785827637, -1.1297999620437622, -0.024299999698996544, 2.1768999099731445, -0.13760000467300415, -0.21699999272823334, -3.4344000816345215, 2.9802000522613525, 0.35350000858306885, -1.7395000457763672, 0.23849999904632568, 0.07069999724626541, 3.4102001190185547, 0.508400022983551, 0.6575999855995178, -3.527899980545044, 0.47519999742507935, -1.1086000204086304, -3.2899999618530273, -0.7089999914169312, -0.33169999718666077, -4.357900142669678, 4.067299842834473, 0.4546999931335449, -1.7558000087738037, 2.691999912261963, -0.46389999985694885, -2.402600049972534, 2.536099910736084, 1.2847000360488892, -2.0957999229431152, 0.8313999772071838, 0.9782999753952026, 3.274600028991699, 0.8984000086784363, -0.7967000007629395, 3.333899974822998, -0.21150000393390656, 0.08720000088214874, 4.40369987487793 ]

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

-297.9008

null

PW91D

kJ/mol

null

-339.611096

kJ/mol

MOPAC_1171/PM7_reference

[Cd(II)2(CN)7](3-)

1,171

-3

1

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

3.1.0

N#C[Cd](C#N)(C#N)[C-2][N-][Cd](C#N)(C#N)C#N

2024.03.5

C(#N)[Cd](C#N)(C#N)[C][N][Cd](C#N)(C#N)C#N

20240905

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

[Cd(II)2(CN)7](3-) H=244.6 HR=PW91D

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

[ 6, 7, 48, 48, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 1.1628999710083008, 0, 0, 3.156399965286255, 0, 0.002899999963119626, -2.313499927520752, 0, 0.0005000000237487257, 3.985300064086914, 1.9007999897003174, 0.9506000280380249, 3.9851999282836914, -1.7695000171661377, 1.1776000261306763, 3.990999937057495, -0.13109999895095825, -2.1147000789642334, -3.11929988861084, 1.718500018119812, -1.2375999689102173, -3.1196000576019287, -1.9313000440597534, -0.8693000078201294, -3.1196000576019287, 0.21170000731945038, 2.107800006866455, 4.446499824523926, -2.6577000617980957, 1.767699956893921, 4.446800231933594, 2.85509991645813, 1.4263999462127686, 4.4552998542785645, -0.1972000002861023, -3.177799940109253, -3.5906999111175537, 0.3181000053882599, 3.1640000343322754, -3.5905001163482666, 2.579900026321411, -1.858299970626831, -3.5908000469207764, -2.8991000652313232, -1.3051999807357788 ]

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

1,023.4064

null

PW91D

kJ/mol

null

986.557912

kJ/mol

MOPAC_1172/PM7_reference

[Ga(III)F2.(Me2N)](+)

1,172

1

2

CN([Ga+](F)F)C

3.1.0

CN(C)[Ga](F)F

2024.03.5

CN(C)[Ga](F)F

20240905

[ "CHARGE=1", "PM7" ]

[Ga(III)F2.(Me2N)](+) H=60.1 HR=PW91D

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

[ 31, 9, 9, 7, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.74590003490448, 0, 0, -1.1747000217437744, 0, -1.2913999557495117, -0.7649000287055969, 0.0010000000474974513, 1.769700050354004, -2.176500082015991, 0.0723000019788742, 1.9615999460220337, 0.07479999959468842, -0.06960000097751617, 2.9214999675750732, -2.483299970626831, 0.46480000019073486, 2.9598000049591064, -2.697000026702881, 0.6937999725341797, 1.1928000450134277, -2.6428000926971436, -0.9506999850273132, 1.8858000040054321, -0.4668000042438507, -0.2628999948501587, 3.875999927520752, 0.8623999953269958, -0.8607000112533569, 2.83270001411438, 0.6377000212669373, 0.8921999931335449, 3.0752999782562256 ]

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

251.4584

null

PW91D

kJ/mol

null

249.07352

kJ/mol

MOPAC_1173/PM7_reference

[Ga(III)F2](+).H2S

1,173

1

F[Ga+]([SH2])F

3.1.0

F[Ga](F)[SH2+]

2024.03.5

F[Ga](F)[SH2]

20240905

[ "CHARGE=1", "PM7" ]

[Ga(III)F2](+).H2S H=53.5 HR=PW91D

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

[ 31, 9, 9, 16, 1, 1 ]

[ "Ga", "F", "F", "S", "H", "H" ]

[ 0, 0, 0, 1.7440999746322632, 0, 0, -1.0526000261306763, 0, -1.3904999494552612, -1.0176000595092773, 0.08219999819993973, 2.0759999752044678, -2.0625998973846436, -0.7490000128746033, 1.895900011062622, -0.22840000689029694, -0.7402999997138977, 2.7960000038146973 ]

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

223.844

null

PW91D

kJ/mol

null

180.656752

kJ/mol

MOPAC_1174/PM7_reference

[Hg(II)Cl4](=)

1,174

-2

1

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

3.1.0

Cl[Hg](Cl)(Cl)Cl

2024.03.5

Cl[Hg](Cl)(Cl)Cl

20240905

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

[Hg(II)Cl4](=) H=-144.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 80, 17, 17, 17, 17 ]

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

[ 0, 0, 0, 2.4247000217437744, 0, 0, -0.8069000244140625, 0, -2.2867000102996826, -0.8084999918937683, -1.9799000024795532, 1.1412999629974365, -0.8090000152587891, 1.9783999919891357, 1.1434999704360962 ]

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

-605.8432

null

PW91D

kJ/mol

null

-612.575256

kJ/mol

MOPAC_1175/PM7_reference

[Os(NH3)5H2O]++

1,175

2

1

[NH3][Os+2]([NH3])([NH3])([NH3])[NH3].O

3.1.0

O.[NH3+][Os]([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Os]([NH3])([NH3])([NH3])[NH3].O

20240905

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

[Os(NH3)5H2O]++ H=267.6 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 ]

[ 76, 7, 7, 7, 7, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Os", "N", "N", "N", "N", "O", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0971999168395996, 0, 0, 0.021800000220537186, 0, -1.955299973487854, -2.0978000164031982, -0.0421999990940094, -0.05169999971985817, -0.011300000362098217, -1.1749000549316406, 1.7718000411987305, 0.08780000358819962, -2.1642000675201416, -3.7346999645233154, -0.024800000712275505, 1.3777999877929688, 1.559999942779541, 2.563699960708618, -0.20399999618530273, 0.9108999967575073, 2.5394999980926514, -0.7063999772071838, -0.6294000148773193, 2.55049991607666, 0.8964999914169312, -0.28999999165534973, 0.8618999719619751, 0.4278999865055084, -2.4458000659942627, -0.7720999717712402, 0.4903999865055084, -2.4616000652313232, -0.00419999985024333, -0.9898999929428101, -2.404099941253662, -2.577399969100952, -0.30979999899864197, 0.8353999853134155, -2.562700033187866, 0.8607000112533569, -0.29899999499320984, -2.510699987411499, -0.7190999984741211, -0.7305999994277954, 0.7907999753952026, -1.0784000158309937, 2.4381000995635986, -0.835099995136261, -1.0982999801635742, 2.413599967956543, 0.005100000184029341, -2.1939001083374023, 1.5398000478744507, -0.8562999963760376, 1.3833999633789062, 2.2018001079559326, 0.7721999883651733, 1.3681999444961548, 2.2448999881744385, -0.005900000222027302, 2.3654000759124756, 1.2063000202178955, 0.7188000082969666, -2.8893001079559326, -3.823199987411499, -0.6108999848365784, -2.367500066757202, -4.371099948883057 ]

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

1,119.6384

null

PW91D

kJ/mol

null

1,268.613904

kJ/mol

MOPAC_1176/PM7_reference

[Sb(V)Me3.2(H2O)](2+)

1,176

2

1

C[Sb+2](C)C.O.O

3.1.0

C[Sb](C)C.O.O

2024.03.5

C[Sb](C)C.O.O

20240905

[ "CHARGE=2", "PM7" ]

[Sb(V)Me3.2(H2O)](2+) H=306.2 HR=PW91D

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

[ 51, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.044100046157837, 0, 0, -1.0306999683380127, 0, -1.7640999555587769, -1.0092999935150146, -0.02419999986886978, 1.7776000499725342, 2.5371999740600586, 0.849399983882904, 0.5604000091552734, 2.5357000827789307, -0.897599995136261, 0.4821999967098236, 2.549999952316284, 0.04100000113248825, -1.0095000267028809, -1.3935999870300293, -1.010200023651123, -2.1198999881744385, -1.9809000492095947, 0.6119999885559082, -1.7860000133514404, -0.47209998965263367, 0.38499999046325684, -2.668600082397461, -2.1364998817443848, -0.07940000295639038, 1.7164000272750854, -0.7588000297546387, -0.8769999742507935, 2.476799964904785, -0.8424999713897705, 0.8682000041007996, 2.45169997215271, 0.004900000058114529, -2.34089994430542, -0.01979999989271164, 0.00009999999747378752, 2.329200029373169, 0.027499999850988388, 0.6146000027656555, -2.9605000019073486, -0.510200023651123, -0.6139000058174133, -2.9719998836517334, 0.4433000087738037, 0.6682000160217285, 2.958699941635132, -0.366100013256073, -0.6922000050544739, 2.95169997215271, 0.38839998841285706 ]

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

1,281.1408

null

PW91D

kJ/mol

null

1,310.529216

kJ/mol

MOPAC_1177/PM7_reference

[Tl(III)Br(H2O)5](2+)

1,177

2

1

[Br].O.O.O.O.O.[Tl+2]

3.1.0

Br.O.O.O.O.O.[Tl]

2024.03.5

O.O.O.O.O.[Br].[Tl]

20240905

[ "CHARGE=2", "PM7" ]

[Tl(III)Br(H2O)5](2+) H=175.1 HR=PW91D

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

[ 81, 35, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.745300054550171, 0, 0, -3.3160998821258545, 0, -2.512500047683716, -1.1204999685287476, -1.316499948501587, 1.6157000064849854, -0.607699990272522, 2.251699924468994, 0.7807000279426575, -0.7318000197410583, -0.6190000176429749, -2.177799940109253, -2.2962000370025635, 0.3840999901294708, -0.06599999964237213, -0.8680999875068665, -2.2128000259399414, 1.9104000329971313, -2.099900007247925, -1.2899999618530273, 1.6332999467849731, -1.6597000360488892, -0.47510001063346863, -2.480600118637085, -0.32919999957084656, -1.267799973487854, -2.7760000228881836, -4.020400047302246, -0.6672000288963318, -2.620300054550171, -3.5617001056671143, 0.7254999876022339, -3.1159000396728516, -0.3122999966144562, 3.0808000564575195, 0.35370001196861267, -0.6553000211715698, 2.472399950027466, 1.7342000007629395, -2.5460000038146973, 1.295799970626831, 0.22100000083446503, -2.7497000694274902, 0.27639999985694885, -0.9585999846458435 ]

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

732.6184

null

PW91D

kJ/mol

null

653.908992

kJ/mol

MOPAC_1178/PM7_reference

[Tl(III)Cl(H2O)5](2+)

1,178

2

1

[Cl].O.O.O.O.O.[Tl+2]

3.1.0

O.O.O.O.O.[Cl-].[Tl]

2024.03.5

O.O.O.O.O.[Cl].[Tl]

20240905

[ "CHARGE=2", "PM7" ]

[Tl(III)Cl(H2O)5](2+) H=172.3 HR=PW91D

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

[ 81, 17, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.475600004196167, 0, 0, -1.2920000553131104, 0, -2.008699893951416, -0.3799000084400177, -2.341099977493286, 0.6176999807357788, -0.5824000239372253, 0.6800000071525574, 2.2177999019622803, -0.24950000643730164, 2.2362000942230225, -0.964900016784668, -2.2564001083374023, -0.43209999799728394, 0.41440001130104065, -0.15710000693798065, -2.646199941635132, 1.523900032043457, -0.15299999713897705, -3.10479998588562, 0.04740000143647194, -0.8258000016212463, 2.927799940109253, -0.579800009727478, 0.5142999887466431, 2.730799913406372, -1.3287999629974365, -1.0748000144958496, -0.5827999711036682, -2.7708001136779785, -1.4039000272750854, 0.8950999975204468, -2.4149999618530273, -0.013299999758601189, 1.1240999698638916, 2.872499942779541, -1.5026999711990356, 0.8166999816894531, 2.5069000720977783, -2.40120005607605, -1.3743000030517578, 0.7067999839782715, -2.8157999515533447, -0.37400001287460327, -0.40869998931884766 ]

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

720.9032

null

PW91D

kJ/mol

null

674.096792

kJ/mol

MOPAC_1179/PM7_reference

[Tl(III)F(H2O)5](2+)

1,179

2

1

F[Tl+2].O.O.O.O.O

3.1.0

F[Tl].O.O.O.O.O

2024.03.5

O.O.O.O.O.F[Tl]

20240905

[ "CHARGE=2", "PM7" ]

[Tl(III)F(H2O)5](2+) H=162.6 HR=PW91D

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

[ 81, 9, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.123300075531006, 0, 0, -1.4419000148773193, 0, -1.8712999820709229, -0.09880000352859497, -2.378700017929077, -0.38909998536109924, -0.41290000081062317, -0.5149999856948853, 2.3224000930786133, -0.6915000081062317, 2.216200113296509, -0.5820000171661377, -2.2191998958587646, 0.40470001101493835, 0.664900004863739, 0.7031999826431274, -2.92930006980896, -0.48899999260902405, -0.8414000272750854, -2.9307000637054443, -0.6890000104904175, -1.4387999773025513, 2.6180999279022217, -0.08479999750852585, -0.050200000405311584, 2.950500011444092, -0.7150999903678894, -1.179900050163269, -0.5001999735832214, -2.6819000244140625, -1.6398999691009521, 0.9106000065803528, -2.214900016784668, -0.054499998688697815, 0.061000000685453415, 3.036099910736084, -0.2547000050544739, -1.4282000064849854, 2.6535000801086426, -2.9124999046325684, -0.022099999710917473, 0.09950000047683716, -2.430799961090088, 0.08179999887943268, 1.5825999975204468 ]

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

680.3184

null

PW91D

kJ/mol

null

653.649584

kJ/mol

MOPAC_1180/PM7_reference

[Tl(III)I(H2O)5](2+)

1,180

2

1

[I].O.O.O.O.O.[Tl+2]

3.1.0

I.O.O.O.O.O.[Tl]

2024.03.5

O.O.O.O.O.[I].[Tl]

20240905

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

[Tl(III)I(H2O)5](2+) H=174.8 HR=PW91D

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

[ 81, 53, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "I", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 43.10129928588867, 0, 0, 1.7388999462127686, 0, -2.091099977493286, -1.6158000230789185, -1.9085999727249146, -0.720300018787384, 1.228600025177002, -0.883899986743927, 2.271199941635132, -1.3950999975204468, 2.3313000202178955, 0.16089999675750732, -3.9010000228881836, -2.588599920272827, 0.5121999979019165, -1.5916999578475952, -2.473400115966797, -1.4937000274658203, -2.440000057220459, -2.1456000804901123, -0.25270000100135803, -2.2142999172210693, 2.539099931716919, -0.3034000098705292, -1.2359999418258667, 3.090100049972534, 0.7336999773979187, 2.0455000400543213, 0.7530999779701233, -2.6096999645233154, 2.2197000980377197, -0.7558000087738037, -2.4470999240875244, 1.3553999662399292, -1.8033000230789185, 2.531100034713745, 1.6153000593185425, -0.3686000108718872, 2.988100051879883, -4.760700225830078, -2.4321999549865723, 0.1152999997138977, -3.993499994277954, -3.381999969482422, 1.0440000295639038 ]

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

731.3632

null

PW91D

kJ/mol

null

350.652672

kJ/mol

MOPAC_1181/PM7_reference

[Zn(CH3S)3](-)

1,181

-1

1

CS[Zn-](SC)SC

3.1.0

CS[Zn](SC)SC

2024.03.5

CS[Zn](SC)SC

20240905

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

[Zn(CH3S)3](-) H=-87.3 HR=PW91D

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

[ 30, 16, 16, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2421998977661133, 0, 0, -1.3006999492645264, 0, -1.8436000347137451, -1.0391000509262085, 0.01730000041425228, 1.9807000160217285, -0.22859999537467957, 0.28029999136924744, -3.307499885559082, 2.7990000247955322, -0.43650001287460327, -1.6950000524520874, -2.8352999687194824, 0.1111999973654747, 1.601199984550476, 0.3391999900341034, 1.2064000368118286, -3.2039999961853027, 0.45730000734329224, -0.555899977684021, -3.4505999088287354, -0.8700000047683716, 0.36000001430511475, -4.187699794769287, 2.3754000663757324, -1.3901000022888184, -2.0137999057769775, 2.5230000019073486, 0.3425000011920929, -2.407099962234497, 3.887200117111206, -0.5254999995231628, -1.681399941444397, -3.1519999504089355, -0.7409999966621399, 0.996399998664856, -3.0708999633789062, 1.0326999425888062, 1.0643999576568604, -3.3866000175476074, 0.10080000013113022, 2.5422000885009766 ]

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

-365.2632

null

PW91D

kJ/mol

null

-335.519144

kJ/mol

MOPAC_1182/PM7_reference

[Zn(CH3S)4](=)

1,182

-2

1

CS[Zn-2](SC)(SC)SC

3.1.0

CS[Zn](SC)(SC)SC

2024.03.5

CS[Zn](SC)(SC)SC

20240905

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

[Zn(CH3S)4](=) H=-52.7 HR=PW91D

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

[ 30, 16, 16, 16, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.412400007247925, 0, 0, -0.751800000667572, 0, -2.2880001068115234, -0.8072999715805054, -1.9529000520706177, 1.1095000505447388, -0.7581999897956848, 1.9452999830245972, 1.089900016784668, -0.8234999775886536, -1.777899980545044, -2.758699893951416, 2.8864998817443848, -0.8636000156402588, -1.5544999837875366, 0.4620000123977661, -3.236299991607666, 0.748199999332428, -0.012199999764561653, 3.303499937057495, 0.09470000118017197, 0.16830000281333923, -2.22379994392395, -2.680500030517578, -1.506100058555603, -2.3066000938415527, -2.088900089263916, -1.1816999912261963, -1.86080002784729, -3.7816998958587646, 2.41510009765625, -1.8461999893188477, -1.5953999757766724, 2.5520999431610107, -0.2768999934196472, -2.4131999015808105, 3.9672000408172607, -0.9751999974250793, -1.5849000215530396, 0.5752999782562256, -3.3580000400543213, -0.3294999897480011, 1.4214999675750732, -2.929500102996826, 1.1719000339508057, 0.15189999341964722, -4.178999900817871, 1.1913000345230103, -0.4000999927520752, 3.2697999477386475, -0.925000011920929, 1.073799967765808, 3.186300039291382, 0.06379999965429306, -0.2630999982357025, 4.257699966430664, 0.5497000217437744 ]

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

-220.4968

null

PW91D

kJ/mol

null

-229.308304

kJ/mol

MOPAC_1183/PM7_reference

a-Benzoquinoline

1,183

0

1

c1ccc2c(c1)ccc1c2nccc1

3.1.0

c1ccc2c(c1)ccc1cccnc12

2024.03.5

C1=CC2=C(C=C1)C3=NC=CC=C3C=C2

20240905

[ "PM7" ]

a-Benzoquinoline H=59.85 HR=NIST

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

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

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

[ 0, 0, 0, 1.3795000314712524, 0, 0, 2.0864999294281006, 0, 1.2168999910354614, 1.4062999486923218, -0.00039999998989515007, 2.417099952697754, -0.005499999970197678, -0.0007999999797903001, 2.4363999366760254, -0.7106000185012817, -0.0005000000237487257, 1.2187999486923218, -2.1598000526428223, -0.0003000000142492354, 1.2515000104904175, -2.8362998962402344, -0.0007999999797903001, 2.4934000968933105, -2.079400062561035, -0.001500000013038516, 3.711899995803833, -0.7229999899864197, -0.0017000000225380063, 3.683799982070923, -4.248000144958496, -0.00039999998989515007, 2.486799955368042, -4.921800136566162, 0.0005000000237487257, 1.284600019454956, -4.167300224304199, 0.0007999999797903001, 0.0860000029206276, -2.838200092315674, 0.0003000000142492354, 0.06639999896287918, -0.5630999803543091, 0.00019999999494757503, -0.9380000233650208, 1.929900050163269, 0.00009999999747378752, -0.9387000203132629, 3.174999952316284, 0.00019999999494757503, 1.200600028038025, 1.9495999813079834, -0.0005000000237487257, 3.3598999977111816, -2.6273999214172363, -0.0019000000320374966, 4.65369987487793, -0.1396999955177307, -0.002199999988079071, 4.604599952697754, -4.78849983215332, -0.0007999999797903001, 3.4330999851226807, -6.00629997253418, 0.0008999999845400453, 1.2402000427246094, -4.66379976272583, 0.0015999999595806003, -0.8924000263214111 ]

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

250.4124

null

NIST

kJ/mol

null

267.600272

kJ/mol

MOPAC_1184/PM7_reference

a-Cyanoacetophenone

1,184

0

1

N#CCC(=O)c1ccccc1

3.1.0

N#CCC(=O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

a-Cyanoacetophenone H=16.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.392899990081787, 0, 0, 2.0868000984191895, 0, 1.2081999778747559, 1.3875999450683594, -0.00009999999747378752, 2.4156999588012695, -0.004900000058114529, -0.000699999975040555, 2.4179000854492188, -0.7032999992370605, -0.0008999999845400453, 1.208899974822998, -2.18179988861084, -0.0020000000949949026, 1.131600022315979, -2.758500099182129, 0.0003000000142492354, 0.07410000264644623, -2.9663000106811523, -0.006300000008195639, 2.4375998973846436, -4.390399932861328, -0.013500000350177288, 2.207900047302246, -5.5346999168396, -0.01940000057220459, 2.045300006866455, -0.5509999990463257, 0.00039999998989515007, -0.946399986743927, 1.9372999668121338, 0.00019999999494757503, -0.9431999921798706, 3.1763999462127686, 0.00009999999747378752, 1.2111999988555908, 1.9326000213623047, 0.00009999999747378752, 3.3580000400543213, -0.5321999788284302, -0.0007999999797903001, 3.370300054550171, -2.667799949645996, -0.8967000246047974, 3.0469000339508057, -2.6768999099731445, 0.8877000212669373, 3.0462000370025635 ]

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

70.2912

null

NIST

kJ/mol

null

71.663552

kJ/mol

MOPAC_1185/PM7_reference

a-Phenyl-1-piperidineacetonitrile

1,185

0

1

N#CC(c1ccccc1)N1CCCCC1

3.1.0

N#CC(c1ccccc1)N1CCCCC1

2024.03.5

C1CCN(CC1)C(C#N)C2=CC=CC=C2

20240905

[ "PM7" ]

a-Phenyl-1-piperidineacetonitrile H=45.43 HR=NIST

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

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

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

[ 0, 0, 0, 1.3916000127792358, 0, 0, 2.0887999534606934, 0, 1.207800030708313, 1.3904000520706177, 0.001500000013038516, 2.412899971008301, -0.004000000189989805, 0.004399999976158142, 2.416800022125244, -0.7002999782562256, 0.003599999938160181, 1.2096999883651733, -2.21589994430542, -0.011099999770522118, 1.1468000411987305, -2.684299945831299, 1.0816999673843384, 0.2599000036716461, -2.3320999145507812, 2.4228999614715576, 0.7890999913215637, -2.691999912261963, 3.4886999130249023, -0.2605000138282776, -4.186800003051758, 3.4235999584198, -0.59170001745224, -4.534900188446045, 2.0106000900268555, -1.0719000101089478, -4.14139986038208, 0.9713000059127808, -0.006399999838322401, -2.826200008392334, 0.03269999846816063, 2.4786999225616455, -3.335700035095215, 0.07590000331401825, 3.515399932861328, -0.5515000224113464, 0.015699999406933784, -0.9420999884605408, 1.933899998664856, 0.0013000000035390258, -0.9430999755859375, 3.176500082015991, -0.0006000000284984708, 1.2085000276565552, 1.9323999881744385, 0.001500000013038516, 3.3570001125335693, -0.5317000150680542, 0.007300000172108412, 3.370300054550171, -2.5230000019073486, -0.9883000254631042, 0.6503000259399414, -1.2360999584197998, 2.4449000358581543, 0.9828000068664551, -2.839400053024292, 2.6468000411987305, 1.7520999908447266, -2.415299892425537, 4.489699840545654, 0.11460000276565552, -2.094399929046631, 3.3203999996185303, -1.177899956703186, -4.441500186920166, 4.167300224304199, -1.367900013923645, -4.790299892425537, 3.688999891281128, 0.29589998722076416, -5.61269998550415, 1.926300048828125, -1.2955000400543213, -3.9988999366760254, 1.7924000024795532, -2.0165998935699463, -4.754700183868408, 1.1153000593185425, 0.9092000126838684, -4.351099967956543, -0.051100000739097595, -0.3889000117778778 ]

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

190.07912

null

NIST

kJ/mol

null

203.162488

kJ/mol

MOPAC_1186/PM7_reference

Acenaphthene

1,186

0

1

c1cc2cccc3c2c(c1)CC3

3.1.0

c1cc2c3c(cccc3c1)CC2

2024.03.5

C1CC2=CC=CC3=C2C1=CC=C3

20240905

[ "PM7" ]

Acenaphthene H=37.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.3660000562667847, 0, 0, 2.0429999828338623, 0, 1.2544000148773193, 1.3743000030517578, -0.00019999999494757503, 2.456399917602539, -0.04919999837875366, -0.00039999998989515007, 2.4821999073028564, -0.6888999938964844, -0.00019999999494757503, 1.2438000440597534, -2.1019999980926514, -0.00019999999494757503, 1.0855000019073486, -2.8922998905181885, -0.0005000000237487257, 2.199700117111206, -2.2613000869750977, -0.0007999999797903001, 3.477799892425537, -0.8939999938011169, -0.000699999975040555, 3.6280999183654785, -1.0183000564575195, 0.0006000000284984708, -1.1043000221252441, -2.412899971008301, 0.00039999998989515007, -0.38420000672340393, 1.9444999694824219, 0.00009999999747378752, -0.9175000190734863, 3.13319993019104, 0.00009999999747378752, 1.2401000261306763, 1.9156999588012695, -0.00019999999494757503, 3.3987998962402344, -3.9753000736236572, -0.0006000000284984708, 2.1405999660491943, -2.903899908065796, -0.0010000000474974513, 4.358500003814697, -0.4390000104904175, -0.0008999999845400453, 4.615099906921387, -0.910099983215332, -0.8845000267028809, -1.7539000511169434, -0.9099000096321106, 0.8863000273704529, -1.7529000043869019, -3.004499912261963, 0.8862000107765198, -0.6711000204086304, -3.005199909210205, -0.8845999836921692, -0.6721000075340271 ]

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

156.4816

null

NIST

kJ/mol

null

161.109104

kJ/mol

MOPAC_1187/PM7_reference

Acenaphthylene

1,187

0

1

c1cc2cccc3c2c(c1)C=C3

3.1.0

C1=Cc2cccc3cccc1c23

2024.03.5

C1=CC2=C3C(=C1)C=CC3=CC=C2

20240905

[ "PM7" ]

Acenaphthylene H=61.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.3660000562667847, 0, 0, 2.0427000522613525, 0, 1.2575000524520874, 1.3797999620437622, 0, 2.4639999866485596, -0.04500000178813934, -0.00009999999747378752, 2.497999906539917, -0.6747999787330627, -0.00009999999747378752, 1.263200044631958, -2.093600034713745, 0, 1.0672999620437622, -2.8952999114990234, -0.00019999999494757503, 2.17330002784729, -2.274899959564209, -0.00039999998989515007, 3.4593000411987305, -0.9089999794960022, -0.0003000000142492354, 3.631500005722046, -1.0715999603271484, -0.00009999999747378752, -1.0140999555587769, -2.284899950027466, 0.0006000000284984708, -0.39559999108314514, 1.9464000463485718, 0.00009999999747378752, -0.9186000227928162, 3.1328001022338867, 0, 1.2408000230789185, 1.927899956703186, 0.00009999999747378752, 3.403599977493286, -3.9797000885009766, -0.00019999999494757503, 2.1038999557495117, -2.928499937057495, -0.0006000000284984708, 4.331999778747559, -0.47029998898506165, -0.0003000000142492354, 4.626800060272217, -0.8701000213623047, -0.00009999999747378752, -2.067199945449829, -3.25570011138916, 0.0008999999845400453, -0.8507999777793884 ]

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

257.7344

null

NIST

kJ/mol

null

301.892336

kJ/mol

MOPAC_1188/PM7_reference

Acetaldehyde

1,188

0

1

CC=O

3.1.0

CC=O

2024.03.5

CC=O

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Acetaldehyde DR=NLM1967 I=10.21 IR=LLNBS82 D=2.69 HR=C&P1970 H=-39.73

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

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

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

[ 0, 0, 0, 1.4984999895095825, 0, 0, 1.898800015449524, 0, 1.0224000215530396, 1.8976999521255493, -0.885200023651123, -0.5127999782562256, 1.9055999517440796, 0.8858000040054321, -0.5113999843597412, -0.5019000172615051, -0.8407999873161316, 0.49570000171661377, -0.6419000029563904, 0.8790000081062317, -0.5182999968528748 ]

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

-166.23032

null

C&P1970

kJ/mol

10.21

null

LLNBS82

eV

null

2.69

NLM1967

D

-172.08792

kJ/mol

MOPAC_1189/PM7_reference

Acetaldoxime

1,189

0

1

CC=NO

3.1.0

CC=NO

2024.03.5

CC=NO

20240905

[ "PM7" ]

Acetaldoxime H=-5.39 HR=NIST

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

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

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

[ 0, 0, 0, 1.493299961090088, 0, 0, 2.1085000038146973, 0, 1.1347999572753906, 3.486799955368042, 0.00039999998989515007, 0.9783999919891357, -0.391400009393692, 0.8902000188827515, -0.5145999789237976, -0.4262999892234802, -0.0020000000949949026, 1.0161000490188599, -0.39160001277923584, -0.8880000114440918, -0.5182999968528748, 1.9817999601364136, 0.00039999998989515007, -0.9815999865531921, 3.813800096511841, 0.00009999999747378752, 1.927299976348877 ]

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

-22.55176

null

NIST

kJ/mol

null

-49.87328

kJ/mol

MOPAC_1190/PM7_reference

Acetamide

1,190

0

1

CC(=O)N

3.1.0

CC(N)=O

2024.03.5

CC(=O)N

20240905

[ "PM7" ]

Acetamide H=-56.962 HR=NIST

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

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

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

[ 0, 0, 0, 1.5010000467300415, 0, 0, 2.1840999126434326, 0, 1.0015000104904175, 2.118499994277954, -0.00019999999494757503, -1.2414000034332275, 1.617900013923645, -0.0005000000237487257, -2.098099946975708, 3.1171000003814697, -0.00039999998989515007, -1.2990000247955322, -0.3758000135421753, 0.004999999888241291, 1.0377000570297241, -0.41370001435279846, 0.8865000009536743, -0.49729999899864197, -0.4131999909877777, -0.891700029373169, -0.4884999990463257 ]

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

-238.329008

null

NIST

kJ/mol

null

-236.62612

kJ/mol

MOPAC_1191/PM7_reference

Acetate, anion

1,191

-1

1

[C-](=O)([O])C

3.1.0

CC(=O)[O-]

2024.03.5

CC(=O)[O]

20240905

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

Acetate, anion H=-122.5 103.3 HR=BM1979

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

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

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

[ 0, 0, 0, 1.5628000497817993, 0, 0, 1.9118000268936157, 0, 1.0288000106811523, 1.9153000116348267, -0.8999000191688538, -0.49619999527931213, 1.933500051498413, 0.880299985408783, -0.5175999999046326, -0.5401999950408936, 0.9918000102043152, -0.5066999793052673, -0.5335999727249146, -0.9944000244140625, 0.5095999836921692 ]

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

-512.54

null

BM1979

kJ/mol

null

-530.271792

kJ/mol

MOPAC_1192/PM7_reference

Acetic acid

1,192

0

1

CC(=O)O

3.1.0

CC(=O)O

2024.03.5

CC(=O)O

20240905

[ "PM7" ]

Acetic acid DR=NLM1967 D=1.74 H=-103.3 HR=C&P1970 I=10.8 IR=LLNBS82 S=67.76 CP=15.15

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

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

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

[ 0, 0, 0, 1.4860999584197998, 0, 0, 1.888100028038025, 0, 1.0264999866485596, 1.8875000476837158, -0.8995000123977661, -0.4950999915599823, 1.8837000131607056, 0.8840000033378601, -0.5231000185012817, -0.758400022983551, 0.7971000075340271, -0.4837000072002411, -0.4717999994754791, -1.0916999578475952, 0.6625999808311462, -1.4586000442504883, -1.1405999660491943, 0.6919000148773193 ]

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

-432.2072

null

C&P1970

kJ/mol

10.8

null

LLNBS82

eV

283.50784

J/mol/K

63.3876

J/mol/K

1.74

NLM1967

D

-427.588064

kJ/mol

MOPAC_1193/PM7_reference

Acetic anhydride

1,193

0

1

CC(=O)OC(=O)C

3.1.0

CC(=O)OC(C)=O

2024.03.5

CC(=O)OC(=O)C

20240905

[ "PM7" ]

Acetic anhydride H=-137.1 HR=C&P1970

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

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

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

[ -0.0031999999191612005, 0.07519999891519547, -0.12030000239610672, 1.4814000129699707, 0.002400000113993883, -0.032600000500679016, 1.980299949645996, 1.288599967956543, -0.05040000006556511, 3.252000093460083, 1.607300043106079, 0.3781999945640564, 3.598299980163574, 2.9542999267578125, -0.15219999849796295, 2.7906999588012695, 3.682499885559082, 0.028300000354647636, 3.7583999633789062, 2.9233999252319336, -1.2422000169754028, 4.518599987030029, 3.337399959564209, 0.31690001487731934, 3.8812999725341797, 0.8960000276565552, 1.1009999513626099, 2.1893999576568604, -0.9578999876976013, -0.009800000116229057, -0.4300000071525574, -0.8902999758720398, -0.43549999594688416, -0.33390000462532043, 0.8471999764442444, -0.8335000276565552, -0.44209998846054077, 0.3327000141143799, 0.8575000166893005 ]

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

-573.6264

null

C&P1970

kJ/mol

null

-586.688848

kJ/mol

MOPAC_1194/PM7_reference

Acetone

1,194

0

1

CC(=O)C

3.1.0

CC(C)=O

2024.03.5

CC(=O)C

20240905

[ "PM7" ]

Acetone DR=NLM1967 D=2.88 I=9.72 IR=LLNBS82 HR=C&P1970 H=-51.99 S=70.58 CP=17.81

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

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

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

[ 0, 0, 0, 1.204800009727478, 0, 0, 1.9940999746322632, 0, 1.2770999670028687, 1.9938000440597534, 0.0007999999797903001, -1.2773000001907349, 1.3286000490188599, -0.004800000227987766, 2.154400110244751, 2.641400098800659, -0.8823999762535095, 1.3531999588012695, 2.633500099182129, 0.8878999948501587, 1.357200026512146, 1.3282999992370605, -0.004699999932199717, -2.1545000076293945, 2.632200002670288, 0.8894000053405762, -1.3574999570846558, 2.6421000957489014, -0.8809000253677368, -1.3535000085830688 ]

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

-217.52616

null

C&P1970

kJ/mol

9.72

null

LLNBS82

eV

295.30672

J/mol/K

74.51704

J/mol/K

2.88

NLM1967

D

-232.082296

kJ/mol

MOPAC_1195/PM7_reference

Acetonitrile

1,195

0

1

CC#N

3.1.0

CC#N

2024.03.5

CC#N

20240905

[ "SYMMETRY", "PM7" ]

Acetonitrile D=3.92 I=12.21 IR=LLNBS82 HR=NIST DR=NLM1967 H=17.7 S=58.17 CP=12.48

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

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

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

[ 0, 0, 0, 1.437000036239624, 0, 0, 1.8502000570297241, 0, 1.0268000364303589, 1.8502000570297241, -0.88919997215271, -0.5134000182151794, 1.8502000570297241, 0.88919997215271, -0.5134000182151794, -1.156999945640564, 0, 0 ]

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

74.0568

null

NIST

kJ/mol

12.21

null

LLNBS82

eV

243.38328

J/mol/K

52.21632

J/mol/K

3.92

NLM1967

D

76.186456

kJ/mol

MOPAC_1196/PM7_reference

Acetophenone

1,196

0

1

CC(=O)c1ccccc1

3.1.0

CC(=O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

Acetophenone H=-20.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.3954999446868896, 0, 0, 2.091200113296509, 0, 1.2069000005722046, 1.3950999975204468, 0, 2.415600061416626, 0.00139999995008111, 0, 2.4189000129699707, -0.6949999928474426, 0.00009999999747378752, 1.2127000093460083, -0.7957000136375427, 0.0003000000142492354, -1.2542999982833862, -0.07460000365972519, 0.0052999998442828655, -2.5703001022338867, -2.0039000511169434, -0.0031999999191612005, -1.2151999473571777, 1.9499000310897827, -0.00009999999747378752, -0.9373999834060669, 3.17930006980896, 0, 1.2065000534057617, 1.9419000148773193, -0.00019999999494757503, 3.3575000762939453, -0.5428000092506409, 0, 3.3615000247955322, -1.7893999814987183, 0.00019999999494757503, 1.2056000232696533, 0.5594000220298767, 0.8944000005722046, -2.680999994277954, 0.5579000115394592, -0.8840000033378601, -2.6882998943328857, -0.7900000214576721, 0.009100000374019146, -3.4086999893188477 ]

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

-86.6088

null

NIST

kJ/mol

null

-82.40388

kJ/mol

MOPAC_1197/PM7_reference

Acetyl acetylene

1,197

0

1

CC(=O)C#C

3.1.0

C#CC(C)=O

2024.03.5

CC(=O)C#C

20240905

[ "PM7" ]

Acetyl acetylene H=15.6 HR=G3-99

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

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

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

[ 0, 0, 0, 1.500499963760376, 0, 0, 2.1152000427246094, 0, 1.2948999404907227, 2.6438000202178955, 0, 2.3838000297546387, 2.14739990234375, 0, -1.0195000171661377, -0.4016999900341034, -0.8804000020027161, 0.5209000110626221, -0.4011000096797943, 0.890500009059906, 0.5037000179290771, -0.40049999952316284, -0.009800000116229057, -1.0255000591278076, 3.0936999320983887, -0.00009999999747378752, 3.311800003051758 ]

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

65.2704

null

G3-99

kJ/mol

null

68.860272

kJ/mol

MOPAC_1198/PM7_reference

Acetyl bromide

1,198

0

1

CC(=O)Br

3.1.0

CC(=O)Br

2024.03.5

CC(=O)Br

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Acetyl bromide H=-45.6 HR=C&P1970 I=10.55 IR=GGJO1970 D=2.43 DR=CRC

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

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

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

[ 0, 0, 0, 1.475000023841858, 0, 0, 1.8966000080108643, 0, 1.021299958229065, 1.878499984741211, -0.890500009059906, -0.5159000158309937, 1.8938000202178955, 0.8862000107765198, -0.5103999972343445, -0.7986999750137329, 1.548799991607666, 0.9258999824523926, -0.7551000118255615, -0.7813000082969666, -0.4684999883174896 ]

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

-190.7904

null

C&P1970

kJ/mol

10.55

null

GGJO1970

eV

null

2.43

CRC

D

-188.82392

kJ/mol

MOPAC_1199/PM7_reference

Acetyl chloride

1,199

0

1

CC(=O)Cl

3.1.0

CC(=O)Cl

2024.03.5

CC(=O)Cl

20240905

[ "PM7" ]

Acetyl chloride H=-58 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.4738999605178833, 0, 0, 2.251300096511841, 0, 0.8930000066757202, 2.1345999240875244, -0.0005000000237487257, -1.6588000059127808, -0.4138000011444092, 0.8799999952316284, -0.5266000032424927, -0.41370001435279846, -0.887499988079071, -0.513700008392334, -0.4074999988079071, 0.009700000286102295, 1.0257999897003174 ]

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

-242.672

null

WHSMC03

kJ/mol

null

-244.571536

kJ/mol

MOPAC_1200/PM7_reference

Acetyl fluoride

1,200

0

1

CC(=O)F

3.1.0

CC(=O)F

2024.03.5

CC(=O)F

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Acetyl fluoride H=-106.4 HR=C&P1970

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

[ 6, 6, 1, 1, 1, 9, 8 ]

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

[ 0, 0, 0, 1.4847999811172485, 0, 0, 1.9002000093460083, 0, 1.0223000049591064, 1.8819999694824219, -0.8902999758720398, -0.5164999961853027, 1.8990000486373901, 0.886900007724762, -0.5097000002861023, -0.5331000089645386, 1.054800033569336, 0.620199978351593, -0.7608000040054321, -0.7911999821662903, -0.46619999408721924 ]

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

-445.1776

null

C&P1970

kJ/mol

null

-422.282752

kJ/mol