property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000880620406581914563955 | 10008806204065819145639554896655962759881637572906627793485196683126537353222057686218177176548029041643836572793349037863969066455860332047629210111402346 | 2025-04-16T22:03:29 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -23,694.725001 | null | null | null | null | null | null | null | null | null | null | null | CO_1027812045309131435894787 | 10278120453091314358947878301779509741800353210067290103110317529177020052550039156785683193869280242126444419943203675333877050063348746359803228424891468 | 11637463819531771383456516302688125271652507127693872374401049508767543605924097548245635058174869114757336911211684155551083577694214083533041257371582399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012259365059435368,
-1.8454581499099731,
-1.4189499616622925
],
[
1.0667778253555298,
-1.7487521171569824,
-0.5748597383499146
],
[
1.0667976140975952,
-0.5779076814651489,
-0.010286042466759682
],
[
2.1991147994995117,
-0.3074129819869995,
0.85501450... | [
false,
false,
false
] | C6H7N3OS | C6H7N3OS | A7B6C3DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3333333333333333,
0.3888888888888889,
0.16666666666666666,
0.05555555555555555,
0.05555555555555555
] | [
8,
7,
6,
6,
7,
6,
16,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_9360"
] | null | data/MD/0135/MD_4580349425938902534200135.json | null | null | null | {"D3-energy-corrections": -0.029697094, "basis-set": "def2TZVPP", "dipole": [-1.3545578718185425, -0.8109948039054871, -0.10665623098611832], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1000861589840547017496861 | 1000861589840547017496861309266208783890639423464574726781599998883652265669548816938957152349998965991820218798200323944676937416139200829185408140802317 | 2025-04-16T21:37:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -39,605.284912 | null | null | null | null | null | null | null | null | null | null | null | CO_6752959597609674658556872 | 6752959597609674658556872273288477795768510695991763346058536100958083448802323593950595599187523050895408089338725408633471944899981890990173120818142498 | 8066811044179910599181410440877369719311676138988163803920170675179663888397863024563862395255457492304516410856088429343086765976229118009509122388932457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6455421447753906,
1.4831353425979614,
1.1870008707046509
],
[
-3.6562623977661133,
2.0676307678222656,
0.4315789043903351
],
[
-4.035943508148193,
1.6199935674667358,
-0.7910709381103516
],
[
-3.7511494159698486,
0.31318458914756775,
-1.12994384765625... | [
false,
false,
false
] | C14H14ClNS | C14ClH14NS | A14B14CDE | [
"C",
"Cl",
"H",
"N",
"S"
] | [
0.45161290322580644,
0.03225806451612903,
0.45161290322580644,
0.03225806451612903,
0.03225806451612903
] | [
6,
6,
6,
6,
6,
17,
6,
6,
7,
6,
6,
6,
6,
6,
16,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_031__ix_1792"
] | null | data/MD/4086/MD_1330552327412543453844086.json | null | null | null | {"D3-energy-corrections": -0.059320917, "basis-set": "def2TZVPP", "dipole": [-0.2448674589395523, 0.28402677178382874, 0.1568119078874588], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1000883926859774676151672 | 10008839268597746761516720414742133324227130425889436893271747652903047048501323327152223784335757915908522571916202439919660516301088961516983742125689403 | 2025-04-16T21:38:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,747.213159 | null | null | null | null | null | null | null | null | null | null | null | CO_8644400603660790382555439 | 864440060366079038255543923013335895097199152575128104157340164130275249118454954265699724021637309566351745828866859847295107721501561513105841695149855 | 4640136384587550669366412155868448053414541603844761578169174860463536471978730471515707174186471885110193813741387793018196288219551862632618910397883862 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3129841387271881,
-1.875671148300171,
0.18267124891281128
],
[
-0.9078505039215088,
-0.4846809506416321,
0.004040685016661882
],
[
-2.0289201736450195,
-0.1609359085559845,
-0.307025283575058
],
[
0.02640962041914463,
0.5536618232727051,
0.28961119055... | [
false,
false,
false
] | C3H7N3O | C3H7N3O | A7B3C3D | [
"C",
"H",
"N",
"O"
] | [
0.21428571428571427,
0.5,
0.21428571428571427,
0.07142857142857142
] | [
6,
6,
8,
7,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_014__ix_985"
] | null | data/MD/4765/MD_1104928722469522398984765.json | null | null | null | {"D3-energy-corrections": -0.018369805, "basis-set": "def2TZVPP", "dipole": [0.31088265776634216, 0.24943427741527557, 0.01870121993124485], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1000872479690677926640678 | 10008724796906779266406783513013173356543848801954860545483039976162798599117592345115719388496214236988186098024841685584988555215265582404154242542101808 | 2025-04-16T21:27:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,602.934484 | null | null | null | null | null | null | null | null | null | null | null | CO_1083029324614978405160742 | 10830293246149784051607426909361143555439714897009730125261979214947554340711605519956486490745125710380408842867376940874049314223435101533882356480319784 | 11790736396454934105038987272167110391642423290850504016623789762127407827786179172435923174197551518696086606824384479343545097035906364153543081926301398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7499961853027344,
1.4234623908996582,
0.06833849847316742
],
[
2.461669683456421,
-0.07077477872371674,
-0.18174545466899872
],
[
2.0239875316619873,
-0.8941890597343445,
1.0383093357086182
],
[
0.4355217218399048,
-0.7231987714767456,
1.04826593399047... | [
false,
false,
false
] | C7H12O3 | C7H12O3 | A12B7C3 | [
"C",
"H",
"O"
] | [
0.3181818181818182,
0.5454545454545454,
0.13636363636363635
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_2049"
] | null | data/MD/8681/MD_1213758336083898876118681.json | null | null | null | {"D3-energy-corrections": -0.030298574, "basis-set": "def2TZVPP", "dipole": [0.2016228586435318, -0.46460944414138794, -0.009821580722928047], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1000919229142357271262656 | 1000919229142357271262656683027936882917415305886910374323637603304101603990412422436933661211553091233922624141122531383445070608942713562185567212947787 | 2025-04-16T21:51:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,842.317603 | null | null | null | null | null | null | null | null | null | null | null | CO_2893842194159494300094388 | 28938421941594943000943881274104634385894783027079132579358186876329311036084795514655601104700077988005871967399566399398519657530941366821445785200541 | 3229816945785609981475693915798526022319839465603610516265460195473701820874701923975367189360664294266213605648586816381014967074764454492676943311186873 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7277231216430664,
1.6813709735870361,
-0.41771766543388367
],
[
-0.7640707492828369,
0.594752311706543,
-0.24178455770015717
],
[
0.21079570055007935,
1.0745978355407715,
0.652765154838562
],
[
1.4489715099334717,
0.5857163667678833,
0.445300728082656... | [
false,
false,
false
] | C3H7N3O3 | C3H7N3O3 | A7B3C3D3 | [
"C",
"H",
"N",
"O"
] | [
0.1875,
0.4375,
0.1875,
0.1875
] | [
6,
7,
8,
6,
7,
8,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_3851"
] | null | data/MD/5496/MD_1267791839555071541185496.json | null | null | null | {"D3-energy-corrections": -0.020434762, "basis-set": "def2TZVPP", "dipole": [-0.4439714252948761, 0.09677643328905106, -0.576478123664856], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1000945013733190878842048 | 10009450137331908788420484969409800496226308127565659863150965333277114429501232274333816302125653859424756142313191142685502130130079800177725153782746510 | 2025-04-16T15:45:01 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -22,629.233011 | null | null | null | null | null | null | null | null | null | null | null | CO_7428161090659824881020721 | 7428161090659824881020721703474948873880989156314906495254576750413554939785264780630919481430053128304151779962633552795592638286096600928281769415218684 | 1300973950795501021414927311259340684944822715215025496581190230422959319393359702577223999400664780188747362422975236704388342693381782082437933050609526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8628332614898682,
1.757907748222351,
-0.5467313528060913
],
[
0.7084887623786926,
0.38972145318984985,
0.6855778098106384
],
[
2.046616315841675,
-0.30632299184799194,
0.7761353254318237
],
[
2.006363868713379,
-1.3308035135269165,
-0.45644423365592957... | [
false,
false,
false
] | C6H8F2S | C6F2H8S | A8B6C2D | [
"C",
"F",
"H",
"S"
] | [
0.35294117647058826,
0.11764705882352941,
0.47058823529411764,
0.058823529411764705
] | [
16,
6,
6,
6,
6,
6,
6,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_7715"
] | null | data/MD/7677/MD_8392385806662060039057677.json | null | null | null | {"D3-energy-corrections": -0.026642871, "basis-set": "def2TZVPP", "dipole": [0.3325949013233185, -0.3514443039894104, 0.19034075736999512], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1000967598814777050057505 | 10009675988147770500575050000116994556821666635074775816603202245454720370290043266923639726808447986465691063077931367921188810293277441451401808654615203 | 2025-04-16T16:07:34 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -66,111.051161 | null | null | null | null | null | null | null | null | null | null | null | CO_4253920622102229299494140 | 4253920622102229299494140260303369532600263938947470632192474422390109648846086470628090534901253160455778465972435824629709347298056668659215233375588489 | 11459588810407661478532103564378823254065288243038727021693685366603149428182529335949229864141599270677558503300485006336339169742932214308273900474567578 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-11.140158653259277,
-0.6895976066589355,
1.1793962717056274
],
[
-10.001914024353027,
-0.06605677306652069,
0.031807295978069305
],
[
-11.1448974609375,
-0.027764014899730682,
-1.015756368637085
],
[
-8.73311710357666,
-0.7656827569007874,
-0.1077090203... | [
false,
false,
false
] | C26H31Cl2N5O3 | C26Cl2H31N5O3 | A31B26C5D3E2 | [
"C",
"Cl",
"H",
"N",
"O"
] | [
0.3880597014925373,
0.029850746268656716,
0.4626865671641791,
0.07462686567164178,
0.04477611940298507
] | [
6,
6,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
8,
8,
6,
6,
7,
6,
7,
6,
7,
6,
6,
17,
6,
6,
17,
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,
... | 67 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_067__ix_92"
] | null | data/MD/9972/MD_6221203269329931452239972.json | null | null | null | {"D3-energy-corrections": -0.127808132, "basis-set": "def2TZVPP", "dipole": [0.6024502515792847, -0.42199987173080444, -0.37058472633361816], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1000945435711256126818333 | 10009454357112561268183333190419000617001023818765465890545667554475165767338368634091298420489903965694046056461767842999135483496547497176173950252179697 | 2025-04-16T17:18:49 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,300.049452 | null | null | null | null | null | null | null | null | null | null | null | CO_7554709277768311488888159 | 7554709277768311488888159983732952222457307233023379843975596770174586103646826344180918821104109272806402241312996782011153005934267572196109984231802110 | 12530650010947638033221164607724282579016711711435231102817747654819044126229423458000654952038782195770097181092334509423735308854777135062060440022384680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6889262199401855,
0.0024301353842020035,
-0.49897170066833496
],
[
1.6401078701019287,
-0.06718578189611435,
0.020692575722932816
],
[
0.33793625235557556,
0.05732366442680359,
0.6344870328903198
],
[
-0.4236242175102234,
1.2947301864624023,
0.10980656... | [
false,
false,
false
] | C5H8N2 | C5H8N2 | A8B5C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_015__ix_1396"
] | null | data/MD/0739/MD_6717246598589138693030739.json | null | null | null | {"D3-energy-corrections": -0.020537805, "basis-set": "def2TZVPP", "dipole": [-0.99395352602005, 0.20914781093597412, 0.40941596031188965], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7... |
PO_1000976740071210656592277 | 10009767400712106565922774563048544011742166138999498193582656579754834960165800909098000473497807853019057376154386172350706146582987121488802668828693079 | 2025-04-16T18:13:40 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,903.994041 | null | null | null | null | null | null | null | null | null | null | null | CO_1055618635513205970415932 | 10556186355132059704159327524363650460822503987363571562343122798996028143058830521672882435854804018744626618513251040737189377430443881459599456566685233 | 10222850732376284880073143111732436096372218648590845821803859589443313157939602084626276804298054763012770033591565253074119495179448648780532923845281373 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.010406494140625,
0.5936073660850525,
0.18379507958889008
],
[
-2.720846652984619,
-0.33256879448890686,
-0.1861882209777832
],
[
-2.5151541233062744,
-0.31946513056755066,
-1.5168054103851318
],
[
-1.5912861824035645,
0.16835588216781616,
0.8721435070... | [
false,
false,
false
] | C7H14F2N2 | C7F2H14N2 | A14B7C2D2 | [
"C",
"F",
"H",
"N"
] | [
0.28,
0.08,
0.56,
0.08
] | [
6,
6,
9,
6,
6,
6,
7,
6,
7,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_025__ix_5533"
] | null | data/MD/3664/MD_8604727829789788281223664.json | null | null | null | {"D3-energy-corrections": -0.033337527, "basis-set": "def2TZVPP", "dipole": [0.1343323439359665, -0.2494078129529953, 0.34527406096458435], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1000986905514365541197214 | 10009869055143655411972141423709833056152814165145190184181496818528382361215425981617234936253919202393066707065367179570693812338035235821141539005649483 | 2025-04-16T16:47:26 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -21,177.712732 | null | null | null | null | null | null | null | null | null | null | null | CO_1019759629866835532508709 | 10197596298668355325087093474861407654095250836287746504496720487842245063434243187519094999222792028236179439152526439251294372043993948834523704690170497 | 8238976675985872889448118328495991769200433644643495299354110345033652283388428856885825488221820084611790365611861826477018418322890809747821654760141857 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.34625244140625,
-1.107081413269043,
0.02480638585984707
],
[
-1.072450876235962,
-0.16327637434005737,
-0.07935332506895065
],
[
-0.9870238900184631,
1.2607688903808594,
-0.39741942286491394
],
[
-0.44859352707862854,
2.0740790367126465,
0.76136946678... | [
false,
false,
false
] | C7H6N2S | C7H6N2S | A7B6C2D | [
"C",
"H",
"N",
"S"
] | [
0.4375,
0.375,
0.125,
0.0625
] | [
16,
6,
6,
6,
7,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_7921"
] | null | data/MD/0742/MD_2440052243551254108240742.json | null | null | null | {"D3-energy-corrections": -0.027035127, "basis-set": "def2TZVPP", "dipole": [-0.0002645899949129671, -0.17966189980506897, 0.2667384445667267], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 g... |
PO_1000980167633372485391254 | 1000980167633372485391254069396842997784959769278946946880454899864975849305564521012905439984009256515460237132273970322201964539799145153782062613249698 | 2025-04-16T20:30:11 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -41,807.210151 | null | null | null | null | null | null | null | null | null | null | null | CO_1027494007970050510966939 | 10274940079700505109669394652626705817288014261346709550471683149078247220566483458907981386263394747813397486472609222704127237095899568866335488788762445 | 9725641378400511278242162619628372872910647350234295108757194507626085406898127553552941388973682934780768947417444083890193851346080641909793186320203575 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.452291488647461,
-2.0059549808502197,
-0.1016346886754036
],
[
-6.79716157913208,
-1.7239023447036743,
-0.06265851110219955
],
[
-7.307438373565674,
-0.40988337993621826,
0.023731112480163574
],
[
-6.404944896697998,
0.6414744853973389,
-0.05108459666... | [
false,
false,
false
] | C22H19ClO3 | C22ClH19O3 | A22B19C3D | [
"C",
"Cl",
"H",
"O"
] | [
0.4888888888888889,
0.022222222222222223,
0.4222222222222222,
0.06666666666666667
] | [
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 45 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_045__ix_649"
] | null | data/MD/4790/MD_2043896391745235762504790.json | null | null | null | {"D3-energy-corrections": -0.089555253, "basis-set": "def2TZVPP", "dipole": [-1.297379970550537, -1.0393253564834595, 0.03316371142864227], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1000909041393521204017642 | 10009090413935212040176422444656639747008257970385708324456941035685745629203798030874343036990650404676911082398227839732778843733365282347860749782736603 | 2025-04-16T19:07:32 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,336.554223 | null | null | null | null | null | null | null | null | null | null | null | CO_5289524535092083187130016 | 5289524535092083187130016621413378063459851754644792931037435758475829067036930758056565351481543964082682751991082530801157557885623422558788917587436538 | 11340480166398941222655991053373674653278237361583310865231743425994955719474173506433440039711501394986244815847955907076278023920745415989155998488863888 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.863708734512329,
0.07678587734699249,
0.10142761468887329
],
[
-1.3794573545455933,
0.14033296704292297,
-0.0130918612703681
],
[
-0.5850497484207153,
1.1493624448776245,
-0.2951355278491974
],
[
0.875468373298645,
0.7284665703773499,
-0.0563423112034... | [
false,
false,
false
] | C6H8N2 | C3H4N | A4B3C | [
"C",
"H",
"N"
] | [
0.375,
0.5,
0.125
] | [
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_2502"
] | null | data/MD/6999/MD_2702072007778982898306999.json | null | null | null | {"D3-energy-corrections": -0.022255508, "basis-set": "def2TZVPP", "dipole": [-0.8425921201705933, -0.16297155618667603, 0.0016298743430525064], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 g... |
PO_1000978675195564967613890 | 10009786751955649676138904266223598670514810676656424277005136484491366984428451274822579743083254911724040729665626997484534568405253221231752593587345207 | 2025-04-16T22:03:29 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -31,769.048162 | null | null | null | null | null | null | null | null | null | null | null | CO_7179530197461725493027096 | 7179530197461725493027096784374266973250285175368829305824906594526210721110345531669316775535225132121880328718143346021669569760922898739174340296649586 | 2005549818328519818156797809313570276220151646405236338148118012791854427980514515986323956947122198807484522573034995849284944565324433803729937245219734 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1153574138879776,
-1.7169954776763916,
0.898792564868927
],
[
0.7999019622802734,
-0.5814180970191956,
0.7009188532829285
],
[
1.8810054063796997,
-0.8581242561340332,
-0.6873642802238464
],
[
-0.13818472623825073,
0.6215179562568665,
0.508891046047210... | [
false,
false,
false
] | C4H3ClFNS | C4ClFH3NS | A4B3CDEF | [
"C",
"Cl",
"F",
"H",
"N",
"S"
] | [
0.36363636363636365,
0.09090909090909091,
0.09090909090909091,
0.2727272727272727,
0.09090909090909091,
0.09090909090909091
] | [
9,
6,
17,
6,
6,
16,
6,
7,
1,
1,
1
] | 11 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_011__ix_1944"
] | null | data/MD/7697/MD_1172476114566560792837697.json | null | null | null | {"D3-energy-corrections": -0.017453197, "basis-set": "def2TZVPP", "dipole": [-0.07716502994298935, -0.27756020426750183, 0.2557050585746765], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1000919284581053067990964 | 1000919284581053067990964925017460162811577540304850136837510901429971118531198062228741447963401580154369703796126467244291810680916045462131653831728497 | 2025-04-16T22:03:29 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,114.067059 | null | null | null | null | null | null | null | null | null | null | null | CO_9257133513623754803565828 | 9257133513623754803565828163581586288938884845292696905070557763747683243486504853991765692993945073621785931912842844488178821847169383103956111046802481 | 7051576934705888930362473136534747882925833377249569644113615923012335614546742743362282326827485755353682170800765674892954483241667906250187167549712541 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.8064918518066406,
-1.6599597930908203,
0.3506193459033966
],
[
-3.383327007293701,
-0.5970115065574646,
0.07470664381980896
],
[
-2.7721951007843018,
0.7010249495506287,
-0.13383494317531586
],
[
-1.3484764099121094,
0.583987295627594,
-0.327026635408... | [
false,
false,
false
] | C11H13N | C11H13N | A13B11C | [
"C",
"H",
"N"
] | [
0.44,
0.52,
0.04
] | [
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_025__ix_193"
] | null | data/MD/8058/MD_4519473298667529632638058.json | null | null | null | {"D3-energy-corrections": -0.039796738, "basis-set": "def2TZVPP", "dipole": [0.012901408597826958, 0.19066883623600006, 0.01071060262620449], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001073536691019131458123 | 10010735366910191314581233094734921658363077368257807551164233128970031120202945117018299053838895863786613301241973750235901439708557667363565503054171187 | 2025-04-17T18:48:22 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,462.203964 | null | null | null | null | null | null | null | null | null | null | null | CO_9144743612218330933838917 | 9144743612218330933838917952611212374660369272951956357429400834459969512933900511668543747101638387528794621371364163333759673171937342327437135662010478 | 5948368158359889709312002148305406986967160310422431699661389572051328243026212666512076483630664485508899600366435995091258324618803539052259819037898720 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9354448318481445,
0.23048226535320282,
-0.5469292998313904
],
[
-2.1559126377105713,
-0.2794124484062195,
0.5150132179260254
],
[
-0.9229536652565002,
0.34702175855636597,
0.7000879049301147
],
[
0.11848161369562149,
-0.056151751428842545,
-0.33287751... | [
false,
false,
false
] | C5H8O3 | C5H8O3 | A8B5C3 | [
"C",
"H",
"O"
] | [
0.3125,
0.5,
0.1875
] | [
6,
8,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_2113"
] | null | data/MD/4979/MD_5425187630543873124394979.json | null | null | null | {"D3-energy-corrections": -0.019464603, "basis-set": "def2TZVPP", "dipole": [-0.09143172204494476, 0.004206981044262648, -0.1475512534379959], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001001557401193910282335 | 1001001557401193910282335961609971784743823312449334735278341266164167912682767140507917194054285515190122474466425569170827389103370944845402534866804101 | 2025-04-16T17:23:23 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -28,466.99379 | null | null | null | null | null | null | null | null | null | null | null | CO_3926473982586110497964716 | 3926473982586110497964716624932004929593207247336099816140469151587257273948141729992502892545079005535482034944665356419109957304438584329169746898607872 | 7012419470290968616948253807626659397941892130653389508161448745419410237565027113161540292036739895436615374680676295057296233012627487950070429648084803 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7069308757781982,
-0.8455281853675842,
-0.6028076410293579
],
[
-1.5755587816238403,
-0.08919120579957962,
0.07188048213720322
],
[
-1.7408956289291382,
1.1351934671401978,
0.9730588793754578
],
[
-1.1035820245742798,
1.2212284803390503,
-0.3598862886... | [
false,
false,
false
] | C5H7NS2 | C5H7NS2 | A7B5C2D | [
"C",
"H",
"N",
"S"
] | [
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] | [
6,
6,
6,
6,
7,
6,
16,
16,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_015__ix_6736"
] | null | data/MD/6811/MD_5213711632706385991236811.json | null | null | null | {"D3-energy-corrections": -0.024331715, "basis-set": "def2TZVPP", "dipole": [-1.164344072341919, 0.5132728219032288, -0.12792927026748657], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001065322561847764508253 | 10010653225618477645082538994906865262460346557304703466900501870641786464829180735154021886673724529215590848464485200284313973369597400603171544583792996 | 2025-04-16T21:37:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,690.248461 | null | null | null | null | null | null | null | null | null | null | null | CO_1227351673613708138062695 | 12273516736137081380626951171232900486433617186940752682360451252394678573165251164515232578979996493845427605910378336412535755099009333993845434958600696 | 3397669085189195728174277678851072844892194479097267742755616138909287341864648132228929239632204203061174715397699380374858944893252330733040523261502923 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.390748977661133,
0.05348232388496399,
-0.6485851407051086
],
[
-1.6953197717666626,
-0.12491381168365479,
0.5774950981140137
],
[
-0.17972393333911896,
-0.11747215688228607,
0.2058178037405014
],
[
0.4719831645488739,
1.04556143283844,
0.1681392490863... | [
false,
false,
false
] | C2H3N3O2 | C2H3N3O2 | A3B3C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.3,
0.3,
0.2
] | [
8,
6,
6,
7,
7,
8,
7,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_010__ix_246"
] | null | data/MD/5138/MD_2750227058252551094775138.json | null | null | null | {"D3-energy-corrections": -0.012, "basis-set": "def2TZVPP", "dipole": [-0.6586703062057495, 0.12774933874607086, 0.37088635563850403], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%e... |
PO_1001060824677012987667616 | 10010608246770129876676164271754072766401723117563973724718678802745476215474926366338703085121288474898675163253505186483662563323951741283717649941614074 | 2025-04-16T22:04:30 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,077.41631 | null | null | null | null | null | null | null | null | null | null | null | CO_1674202668865322732020805 | 1674202668865322732020805045667670599382472740390775494040964066015301396776239901320472488075177277732188171107217074963299077439531351636717684225483945 | 12786943362261846603481400301363046138790972719509896330669844113772042598173620592077986786615418878459246610530175351886915906708235005105215982559496419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.903275489807129,
-0.7325738668441772,
-0.24923847615718842
],
[
-1.4953864812850952,
-0.19480396807193756,
-0.2391936182975769
],
[
-0.9624682664871216,
0.9836398959159851,
-1.1708755493164062
],
[
0.13872206211090088,
1.6082897186279297,
-0.280825316... | [
false,
false,
false
] | C9H13NO | C9H13NO | A13B9CD | [
"C",
"H",
"N",
"O"
] | [
0.375,
0.5416666666666666,
0.041666666666666664,
0.041666666666666664
] | [
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_024__ix_1980"
] | null | data/MD/4984/MD_9060035536512641798454984.json | null | null | null | {"D3-energy-corrections": -0.041455327, "basis-set": "def2TZVPP", "dipole": [-0.1378672569990158, 0.3775593340396881, -0.32835620641708374], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001059448213334333245688 | 10010594482133343332456881504137760455220421826350720498248938174911125665927919262472625186073796942790990795641420782899506368352030668893390443618412335 | 2025-04-16T17:54:01 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,505.936245 | null | null | null | null | null | null | null | null | null | null | null | CO_6671490845385348334920665 | 6671490845385348334920665442387074623989511250813708310101380628200293980122020086873794610074003868065442107593287522598295910802248200058940710496426946 | 5968465972142180445279245456934204924878216680502622443430417119605116259300896158658174401640744053175754785979823902049013700663046215801874900059995404 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6521852016448975,
-1.6328685283660889,
1.50845468044281
],
[
2.956822395324707,
-1.0241427421569824,
0.8653066754341125
],
[
4.044228553771973,
-1.7533117532730103,
0.7795259952545166
],
[
4.963430881500244,
-1.0363185405731201,
0.2526046931743622
],... | [
false,
false,
false
] | C18H19N3O | C18H19N3O | A19B18C3D | [
"C",
"H",
"N",
"O"
] | [
0.43902439024390244,
0.4634146341463415,
0.07317073170731707,
0.024390243902439025
] | [
6,
6,
7,
6,
6,
7,
6,
6,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 41 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_041__ix_85"
] | null | data/MD/4573/MD_1220100031221125926034573.json | null | null | null | {"D3-energy-corrections": -0.076511312, "basis-set": "def2TZVPP", "dipole": [-1.328850269317627, 1.5147936344146729, 0.6293272972106934], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001062456659218178353514 | 10010624566592181783535142295227629331277484781036060511905775067545451927355945436027280082139982317965368179085097241354909720356263193336206339253931912 | 2025-04-16T16:48:31 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -27,969.4902 | null | null | null | null | null | null | null | null | null | null | null | CO_3121611103191393963200308 | 3121611103191393963200308141479020574142697999931027222542004635174420888760439608230098178206938359752671321805529671722437419425212577142320817227002676 | 80482597500258300560705693461246768814279914527126770680437412500822927771390689653580673896503067542803393727332452211577036534511851275781704122896130 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6038434505462646,
-1.1691627502441406,
-0.4779423773288727
],
[
-1.5666760206222534,
-1.132347822189331,
0.6466155052185059
],
[
-0.23446319997310638,
-1.237779140472412,
0.06864244490861893
],
[
0.7341817021369934,
-0.33969646692276,
0.17640995979309... | [
false,
false,
false
] | C4H6OS2 | C4H6OS2 | A6B4C2D | [
"C",
"H",
"O",
"S"
] | [
0.3076923076923077,
0.46153846153846156,
0.07692307692307693,
0.15384615384615385
] | [
6,
6,
8,
6,
16,
6,
16,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_013__ix_3382"
] | null | data/MD/3182/MD_6659778676014909936043182.json | null | null | null | {"D3-energy-corrections": -0.018710331, "basis-set": "def2TZVPP", "dipole": [-0.5886703729629517, -0.06370797753334045, 0.3651500642299652], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001011872519170785341309 | 10010118725191707853413096887160427166016707293704058404966917796177701703799427430950749772842180908296913580904937948314089927153836151257616095106281277 | 2025-04-16T19:03:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,785.133726 | null | null | null | null | null | null | null | null | null | null | null | CO_6310705159080482749499864 | 63107051590804827494998647428553811993019719130763035318505341108597255563587051824622425904362309571229029792918538848375912164391109308246982197816652 | 11452814063117724540866872735370068136110890780350661663968462576593173763339494740504580505271771204677493749094008936311503316266291468197647282806921386 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.882603168487549,
-1.0194324254989624,
0.16961757838726044
],
[
3.8695781230926514,
0.4430205523967743,
0.23603524267673492
],
[
2.36887526512146,
0.9061171412467957,
0.15006773173809052
],
[
1.4369317293167114,
0.005621883552521467,
-0.4000344276428222... | [
false,
false,
false
] | C3H5N5O3 | C3H5N5O3 | A5B5C3D3 | [
"C",
"H",
"N",
"O"
] | [
0.1875,
0.3125,
0.3125,
0.1875
] | [
8,
6,
6,
7,
7,
6,
8,
7,
7,
7,
8,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_4542"
] | null | data/MD/7467/MD_7633559237767575936277467.json | null | null | null | {"D3-energy-corrections": -0.021633529, "basis-set": "def2TZVPP", "dipole": [-0.3253663182258606, 0.642350435256958, -0.16169095039367676], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001049298016362714561271 | 1001049298016362714561271913244898806392976809171624657404848862131455625866960565570619085265737594315179253266820328013873755330171544052398034490600881 | 2025-04-16T18:54:02 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,583.887082 | null | null | null | null | null | null | null | null | null | null | null | CO_1279204509326451614500622 | 12792045093264516145006220254521820324723329396164794494285496563891099344584869527884314849075657815771328367988105695564469843105139025527886218324238162 | 12264206865346932016729453030647874018917621209849918231827842446788290845164062386581175055202711742911708216373428173140391236205219212924652618108402121 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.48380017280578613,
0.019010119140148163,
1.818630576133728
],
[
0.9860095381736755,
-1.1248435974121094,
0.7094436287879944
],
[
2.3502466678619385,
-0.7581066489219666,
-0.02169085294008255
],
[
2.222041368484497,
0.39581534266471863,
-0.6227309107780... | [
false,
false,
false
] | C11H12N2 | C11H12N2 | A12B11C2 | [
"C",
"H",
"N"
] | [
0.44,
0.48,
0.08
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_025__ix_4255"
] | null | data/MD/4799/MD_6346978352759691774934799.json | null | null | null | {"D3-energy-corrections": -0.048117703, "basis-set": "def2TZVPP", "dipole": [-0.06441178917884827, -0.0914793387055397, 0.0348147489130497], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001075238590845549220840 | 10010752385908455492208403393434290143448546320988103870797144310271299571331605742030219832757253944012630046653191010501942802578074939180042069660303377 | 2025-04-16T18:04:10 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -43,112.427093 | null | null | null | null | null | null | null | null | null | null | null | CO_3691337698938912165205078 | 36913376989389121652050785829377293254709783321179660461204606164739460998820230485534918090545416264201939260066207034541450116798962196683622865855663 | 7367382214627860947918657861952941299668087845952180747767157825734438875632238240618330581568901072584453683748819017828441256749251669043932530201885494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.150889873504639,
-0.5062004923820496,
-0.6436557769775391
],
[
-2.953939199447632,
0.721799373626709,
-0.8509454727172852
],
[
-2.109218120574951,
0.9225610494613647,
0.08181364089250565
],
[
-1.668723225593567,
0.1070418730378151,
1.400628924369812
... | [
false,
false,
false
] | C7H10ClNS2 | C7ClH10NS2 | A10B7C2DE | [
"C",
"Cl",
"H",
"N",
"S"
] | [
0.3333333333333333,
0.047619047619047616,
0.47619047619047616,
0.047619047619047616,
0.09523809523809523
] | [
16,
7,
6,
6,
6,
6,
6,
6,
16,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_7965"
] | null | data/MD/9605/MD_3138859021322110102739605.json | null | null | null | {"D3-energy-corrections": -0.035473463, "basis-set": "def2TZVPP", "dipole": [-0.30668097734451294, -0.5190250277519226, 0.5600364804267883], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001021971598537861413589 | 10010219715985378614135892576183728645319834285962215353889893707216332941437495096111635968273919154169732311448676267832604821092744584097943799144218294 | 2025-04-16T21:13:40 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,439.06153 | null | null | null | null | null | null | null | null | null | null | null | CO_1491289693438154649274723 | 1491289693438154649274723054395617420962443666390122370048141314158521264246330348771335787411638761053157522556051217574982210849905295061985421078612688 | 10029741577998820818558310546557567300819125604967346219171483313222328885041543089531997449652525246995981905947481762691869083414014971150048347058618580 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3194076716899872,
2.312882423400879,
-0.2478717565536499
],
[
0.6676152348518372,
1.0168408155441284,
0.3232714831829071
],
[
0.9973682761192322,
-0.1549467146396637,
-0.5583445429801941
],
[
2.1713850498199463,
-1.0101927518844604,
-0.3620669245719909... | [
false,
false,
false
] | C7H12N2 | C7H12N2 | A12B7C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5714285714285714,
0.09523809523809523
] | [
7,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_2139"
] | null | data/MD/0089/MD_6914778255671672222590089.json | null | null | null | {"D3-energy-corrections": -0.028850328, "basis-set": "def2TZVPP", "dipole": [-0.3662719428539276, 0.14412745833396912, -0.19506102800369263], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001090034796226387729252 | 10010900347962263877292529917357388831326883857748728108459603138330839608292170214940625567157781894084022490204477277039710669302376582882140694155723781 | 2025-04-16T16:06:23 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,968.812014 | null | null | null | null | null | null | null | null | null | null | null | CO_1305097123049546838371348 | 13050971230495468383713484900394002856985569419660075086228109959924347817760920671623118442172018487508046757979199541357199565013416762642004133699023240 | 9177224182916327569808853359452285525173321450004647961809374042502927365452645331536142322890027886177674463891322475444252537726066217247105483540877456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.57562518119812,
-0.2471970170736313,
0.9099687337875366
],
[
-2.913524627685547,
-0.8916767835617065,
-0.3317563831806183
],
[
-1.8412339687347412,
0.18452675640583038,
-0.7763895392417908
],
[
-0.7108283042907715,
0.5134963393211365,
0.18526718020439... | [
false,
false,
false
] | C6H11N3O2 | C6H11N3O2 | A11B6C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.5,
0.13636363636363635,
0.09090909090909091
] | [
7,
6,
6,
6,
6,
8,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_3213"
] | null | data/MD/4992/MD_3424062189431538078234992.json | null | null | null | {"D3-energy-corrections": -0.032179212, "basis-set": "def2TZVPP", "dipole": [-0.893959641456604, 0.2923666536808014, -0.133316308259964], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001054354597008200441219 | 10010543545970082004412198712914222152492036364193401731533908876028640994226932154897625147078461863665142009891761789804779632932057482469154045880451130 | 2025-04-16T21:27:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,829.39701 | null | null | null | null | null | null | null | null | null | null | null | CO_1239009245447296116105093 | 12390092454472961161050937297006361106445309025902375325334791709373041010708321623634719082812541734102307290536718936265369054182502629933011318526279430 | 3355054063197118609112365209764640887960760777286138150471801999366190250084641512006333534124487683225391136127011384392094657930661312612078488015143049 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9602015018463135,
2.4451744556427,
0.14974458515644073
],
[
-3.2541768550872803,
1.2135424613952637,
0.8707832098007202
],
[
-3.411684274673462,
0.19943057000637054,
-0.14619994163513184
],
[
-3.3900299072265625,
-1.1708048582077026,
0.589869141578674... | [
false,
false,
false
] | C11H16N4O4 | C11H16N4O4 | A16B11C4D4 | [
"C",
"H",
"N",
"O"
] | [
0.3142857142857143,
0.45714285714285713,
0.11428571428571428,
0.11428571428571428
] | [
8,
6,
6,
6,
8,
6,
6,
8,
7,
6,
7,
6,
6,
7,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 35 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_035__ix_58"
] | null | data/MD/9098/MD_2320616621576866761469098.json | null | null | null | {"D3-energy-corrections": -0.061997437, "basis-set": "def2TZVPP", "dipole": [-1.809890866279602, -0.06867168843746185, 0.23568618297576904], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001169522064660684649588 | 10011695220646606846495883156957403580083689480961922486727478295109867168309996627819345497272753296260895213268808911158543358941106554972375120163392699 | 2025-04-16T18:44:19 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,218.142932 | null | null | null | null | null | null | null | null | null | null | null | CO_4404805008018697940963259 | 4404805008018697940963259586693661489057824691207727157963069780398933205908022736570640350374277375769848929792825548956720258371889339092505203404169142 | 10138300765178532332037964389487500333368441790164643268531219491687268752996671588659721294055903077144065747390073250625841077249973794340920752278313064 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.456688642501831,
1.9251786470413208,
0.5368727445602417
],
[
1.7858208417892456,
0.593786895275116,
-0.25511622428894043
],
[
2.6148359775543213,
-0.4327608346939087,
-0.10441478341817856
],
[
2.043062210083008,
-1.646152138710022,
-0.8351505994796753
... | [
false,
false,
false
] | C11H17NO | C11H17NO | A17B11CD | [
"C",
"H",
"N",
"O"
] | [
0.36666666666666664,
0.5666666666666667,
0.03333333333333333,
0.03333333333333333
] | [
6,
6,
6,
7,
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
] | 30 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_030__ix_1592"
] | null | data/MD/2499/MD_2854501979563451907652499.json | null | null | null | {"D3-energy-corrections": -0.051736154, "basis-set": "def2TZVPP", "dipole": [-0.4991331696510315, -0.14347657561302185, -0.36593854427337646], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001100575177199027150893 | 10011005751771990271508934042543136870111714174225930703276988289032879909700494893890433720634246043771962638064084937542481455416638415792593786528220853 | 2025-04-17T17:56:16 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,560.702639 | null | null | null | null | null | null | null | null | null | null | null | CO_1195099932581845389795070 | 11950999325818453897950705645459927196723958331538884867504930989505755695879526578223874261857477835886985161430220497322645551425463178492250969856147749 | 8652120201023839005773476961867787274021572996609013583852190722984403367548993657604380418852852054450722680501083948139151905127638475401379499940174329 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.2534093856811523,
-1.4071879386901855,
-0.4183906018733978
],
[
-1.2190799713134766,
-0.31949564814567566,
-0.17050090432167053
],
[
-1.4116039276123047,
0.9221811294555664,
0.5738861560821533
],
[
-0.8638002872467041,
2.0048837661743164,
-0.228704437... | [
false,
false,
false
] | C9H12N2O | C9H12N2O | A12B9C2D | [
"C",
"H",
"N",
"O"
] | [
0.375,
0.5,
0.08333333333333333,
0.041666666666666664
] | [
7,
6,
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_024__ix_3006"
] | null | data/MD/4664/MD_9173668208225586106624664.json | null | null | null | {"D3-energy-corrections": -0.043150668, "basis-set": "def2TZVPP", "dipole": [0.6550825238227844, -0.21096289157867432, -0.1674748957157135], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001172438313265754574002 | 1001172438313265754574002020746279480576354597829156090199208489628089351881158689493526154700274061984707203821387749553095633462698083123245195485627612 | 2025-04-16T21:28:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,035.929868 | null | null | null | null | null | null | null | null | null | null | null | CO_1321128582574527902802985 | 13211285825745279028029850321868957149970812204235215886850478681313587243136886474952979860074306609164177209279514269975787653197608572283740327759575689 | 9059174444391712935962261278021975938405099534428313589671735077759905839964986557673597544815422707289886507151122006073620794416536056727215120157185617 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.848144769668579,
-0.2675640881061554,
-0.09722011536359787
],
[
2.493283271789551,
-1.4062496423721313,
-0.08329266309738159
],
[
1.5633625984191895,
0.6915056109428406,
0.09413474053144455
],
[
0.13907049596309662,
0.4240666627883911,
0.0467031002044... | [
false,
false,
false
] | C8H9NO2 | C8H9NO2 | A9B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.45,
0.05,
0.1
] | [
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_020__ix_15"
] | null | data/MD/4224/MD_1302682409334312697964224.json | null | null | null | {"D3-energy-corrections": -0.030500497, "basis-set": "def2TZVPP", "dipole": [-0.004556239582598209, 0.4446276128292084, 0.011615501716732979], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001184474278208640367578 | 10011844742782086403675781963279237638073857178994356837604976051358447718556840833930118004261297794063619162389573405641797240154589227759216828296316232 | 2025-04-16T16:34:13 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,752.172099 | null | null | null | null | null | null | null | null | null | null | null | CO_4960561512835203467354362 | 4960561512835203467354362278226952156515830429864833303162776749255956181940790157033999620092184010417521316654517764370007365337000754625334241482138802 | 1650691485586195254118986902213406422743032014767940676710342715360979206239463563622223943146929126395485089056481270089960863777274031813745523353786755 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8158735632896423,
2.5129621028900146,
-0.22864772379398346
],
[
-0.2341168075799942,
1.0503730773925781,
-0.4935697615146637
],
[
1.2638019323349,
1.2560081481933594,
-0.324065238237381
],
[
2.4298837184906006,
0.3539162576198578,
-1.0476856231689453
... | [
false,
false,
false
] | C11H18O | C11H18O | A18B11C | [
"C",
"H",
"O"
] | [
0.36666666666666664,
0.6,
0.03333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_030__ix_741"
] | null | data/MD/9467/MD_1203343972417300587709467.json | null | null | null | {"D3-energy-corrections": -0.051187208, "basis-set": "def2TZVPP", "dipole": [-0.03238581493496895, -0.14934517443180084, 0.2849581241607666], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001198273853673782726774 | 10011982738536737827267746752649804700260049722642110931324801989079896275120379080023589458968694692402173550148965323282339740677474627802856884839767652 | 2025-04-16T18:14:35 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,103.078582 | null | null | null | null | null | null | null | null | null | null | null | CO_8375358764955473175056822 | 8375358764955473175056822924715703031986934169766158430312651602081648764846112199689201983357447899428522952650948146988406612332511816314355170677369127 | 2192806074822136690486230996728783196609559351961924299789820924822815945159877315192832133551793311250127894734120962595978510890182101232372820762696421 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7853624820709229,
2.0247504711151123,
-0.5721374154090881
],
[
1.5954785346984863,
0.6248958110809326,
-0.24543222784996033
],
[
1.6187374591827393,
0.2797839343547821,
1.3018261194229126
],
[
0.7775004506111145,
-0.9434493780136108,
1.327968955039978
... | [
false,
false,
false
] | C9H15N3O | C9H15N3O | A15B9C3D | [
"C",
"H",
"N",
"O"
] | [
0.32142857142857145,
0.5357142857142857,
0.10714285714285714,
0.03571428571428571
] | [
7,
6,
6,
7,
6,
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_028__ix_3050"
] | null | data/MD/3146/MD_6897351028285860444643146.json | null | null | null | {"D3-energy-corrections": -0.050253029, "basis-set": "def2TZVPP", "dipole": [0.7103447914123535, 0.028993772342801094, 0.16404050588607788], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001133589248458955674315 | 10011335892484589556743155052713835275745502443940911575295793080205211589019692864131134479242520569971558171834881232024120127605059537307817881387737060 | 2025-04-16T18:03:13 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -22,993.296243 | null | null | null | null | null | null | null | null | null | null | null | CO_1610778879611816792808182 | 1610778879611816792808182796454729850251012232577215369363487912183613251678690245479583435530180653748640346977501181566739116512578615426627272130624038 | 11873316437114342702706600102613225235592058563589243679404372275144029701976805980551194212868166207217576073464479875021581446880510335836922322969748069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8259291648864746,
0.31000733375549316,
0.01916038803756237
],
[
1.7453386783599854,
-0.35503920912742615,
0.839097261428833
],
[
0.5414891839027405,
-0.7845792770385742,
0.037657152861356735
],
[
0.8695622682571411,
-1.5339765548706055,
-1.131126880645... | [
false,
false,
false
] | C6H9ClO2 | C6ClH9O2 | A9B6C2D | [
"C",
"Cl",
"H",
"O"
] | [
0.3333333333333333,
0.05555555555555555,
0.5,
0.1111111111111111
] | [
6,
6,
6,
8,
6,
6,
8,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_7248"
] | null | data/MD/3951/MD_8898882720053267983093951.json | null | null | null | {"D3-energy-corrections": -0.027473749, "basis-set": "def2TZVPP", "dipole": [0.6198602914810181, -0.4395686388015747, 0.27623724937438965], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001158028163145760944122 | 10011580281631457609441222119754635314807310818654566103044146287273404398324680265394238975090058836988464598348425435893600773445108786020137520788572752 | 2025-04-16T18:04:40 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,920.046776 | null | null | null | null | null | null | null | null | null | null | null | CO_3712349521197064439391062 | 3712349521197064439391062683586069227500018861473656722954338315877226457721089692134839231029316015451112938728550348042845362411818885484697165487233422 | 13168589871751726360275828559745956083165676350996747041475242117730023039071703610582161275666682853378279538933201672260819966884024701933343865081138580 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.820024013519287,
-1.072424292564392,
0.06965884566307068
],
[
-1.4932754039764404,
-0.7303106188774109,
0.29693570733070374
],
[
-1.1186209917068481,
0.5820315480232239,
0.08510969579219818
],
[
-1.8326570987701416,
1.6249830722808838,
-0.276142567396... | [
false,
false,
false
] | C5H9NO2 | C5H9NO2 | A9B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.11764705882352941
] | [
6,
8,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_1738"
] | null | data/MD/9973/MD_3972190226897006774139973.json | null | null | null | {"D3-energy-corrections": -0.021068358, "basis-set": "def2TZVPP", "dipole": [-0.2403588443994522, 0.026358455419540405, 0.06095094978809357], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001155756357854124643140 | 10011557563578541246431407140626003431099716979694562967421840192483006654452416531559008654266260872659564283236085262541598662300960503266509622904994212 | 2025-04-16T21:13:40 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -34,075.171295 | null | null | null | null | null | null | null | null | null | null | null | CO_7078171537974120804620840 | 7078171537974120804620840770391212147281242541815929566680778062200910039992603967265855572177478438425292588207916898682311131872165841186174109637392864 | 3279762868427029870806321018537790751355762540239038442783963076763568065722577226508895548301943818701801461184688700430244530080272299313821890873128138 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1331567764282227,
3.634786367416382,
-0.21978847682476044
],
[
-2.5041842460632324,
2.619220018386841,
-1.0727605819702148
],
[
-1.7578948736190796,
1.6620051860809326,
-0.13832207024097443
],
[
-1.1368969678878784,
2.103426694869995,
0.83893597126007... | [
false,
false,
false
] | C14H22N6O5 | C14H22N6O5 | A22B14C6D5 | [
"C",
"H",
"N",
"O"
] | [
0.2978723404255319,
0.46808510638297873,
0.1276595744680851,
0.10638297872340426
] | [
7,
6,
6,
8,
6,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
7,
6,
6,
8,
6,
6,
6,
8,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 47 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_047__ix_219"
] | null | data/MD/4801/MD_8024160348990886265004801.json | null | null | null | {"D3-energy-corrections": -0.083197588, "basis-set": "def2TZVPP", "dipole": [-1.8099490404129028, 0.06497801095247269, 0.24333283305168152], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001104003708488528593029 | 10011040037084885285930292107147645796122876155189884589435693595141425176343798262755412892227910116566697239668277242319401437560876628504013466512932470 | 2025-04-16T21:52:07 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,771.897336 | null | null | null | null | null | null | null | null | null | null | null | CO_8877101874040087030787115 | 8877101874040087030787115387589803017369059069216468440877023421168612284752221711087076201956212155267900954685772652489137510766659217729410653409509993 | 9137564985667808330374260285802024622201218500090813373349260777494545089802498113606569228785127007785318508532190443670237282116615020132612861902123471 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.495352029800415,
-0.5823707580566406,
-0.4214293360710144
],
[
-1.8600140810012817,
-0.19117803871631622,
0.1016804650425911
],
[
-1.3800824880599976,
1.1917871236801147,
0.927707314491272
],
[
-0.13466285169124603,
1.6547521352767944,
0.1282189339399... | [
false,
false,
false
] | C8H9NS | C8H9NS | A9B8CD | [
"C",
"H",
"N",
"S"
] | [
0.42105263157894735,
0.47368421052631576,
0.05263157894736842,
0.05263157894736842
] | [
16,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_019__ix_8612"
] | null | data/MD/4081/MD_1922991750424051929134081.json | null | null | null | {"D3-energy-corrections": -0.029529307, "basis-set": "def2TZVPP", "dipole": [0.6490868926048279, 0.13860811293125153, 0.44158482551574707], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001159560045862349221028 | 10011595600458623492210288824649028501292629123859515870980029273266131805680458265809138729301183954602924283378041001390864570933212981475628270418809538 | 2025-04-16T18:48:00 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,965.628816 | null | null | null | null | null | null | null | null | null | null | null | CO_1535912931094871228270746 | 1535912931094871228270746732938153809278554181734309029359700919248113724381156553464169729187430525070616132384851401954941851497957532993659096187851042 | 6304810953780014386430234194993379286464172904923728471865039652947634189485570688054692295262772723409259492854220237540565316843980011008751214713308652 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3064475059509277,
-0.4221327602863312,
0.07369566708803177
],
[
-0.8576920628547668,
-0.43341413140296936,
0.4729820787906647
],
[
-0.028044750913977623,
-1.468422532081604,
-0.2052791267633438
],
[
1.2558540105819702,
-1.2294236421585083,
-0.48279348... | [
false,
false,
false
] | C7H13N | C7H13N | A13B7C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.6190476190476191,
0.047619047619047616
] | [
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_602"
] | null | data/MD/4399/MD_9388730166471616586464399.json | null | null | null | {"D3-energy-corrections": -0.032258769, "basis-set": "def2TZVPP", "dipole": [0.0597391277551651, -0.028353463858366013, -0.03961441293358803], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001107173210031257682997 | 10011071732100312576829970678072878640526214808668844676294203649827701027574269135651458186344544549235220339616317617031218999597507153950937238204521770 | 2025-04-16T20:21:52 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,300.066674 | null | null | null | null | null | null | null | null | null | null | null | CO_6243926931643255157516502 | 6243926931643255157516502914365257368270220270278568947434280670321695509906630768724051041843229908129355917393232422120772672202079348967009548498551827 | 11814633757251049007186315057023691704977243467292048080988623045898274698090334308086623498008086914924913122727657087580283555019013071747471271330344133 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6517653465270996,
0.08199670910835266,
-0.5240417718887329
],
[
1.608230471611023,
-0.023123998194932938,
-0.00517546059563756
],
[
0.31284821033477783,
-0.08026839792728424,
0.7043092846870422
],
[
-0.45350366830825806,
1.2520993947982788,
0.232338711... | [
false,
false,
false
] | C5H8N2 | C5H8N2 | A8B5C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_015__ix_1391"
] | null | data/MD/9921/MD_1094270601108664951269921.json | null | null | null | {"D3-energy-corrections": -0.020973829, "basis-set": "def2TZVPP", "dipole": [-0.9803641438484192, 0.166458860039711, 0.4179622530937195], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001198404549823012081121 | 10011984045498230120811218695628713188956968081232108215803375168975358563567357404760591342807097171720514938309306785949426581516269780104899379228204077 | 2025-04-16T20:19:02 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -44,521.28863 | null | null | null | null | null | null | null | null | null | null | null | CO_3068403122333919713645017 | 3068403122333919713645017900952855315187875991993330888485779932204587296997635659370096141337208637367952243147972976712667103069463048909717545796862670 | 6182108584249001318664590999055114270822988022285087377995656741383808192942820416430569124716742344760932007526374582254374931279958809540866420701303206 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.68400502204895,
0.3018314838409424,
1.5564806461334229
],
[
-3.349726915359497,
1.5541329383850098,
2.071159839630127
],
[
-3.5406382083892822,
2.60945200920105,
1.1618597507476807
],
[
-3.839787483215332,
3.96077561378479,
1.5867565870285034
],
[... | [
false,
false,
false
] | C18H19N3O5S | C18H19N3O5S | A19B18C5D3E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.391304347826087,
0.41304347826086957,
0.06521739130434782,
0.10869565217391304,
0.021739130434782608
] | [
6,
6,
6,
8,
6,
6,
6,
6,
7,
6,
8,
7,
6,
6,
8,
7,
6,
6,
6,
8,
8,
6,
6,
16,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 46 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_046__ix_573"
] | null | data/MD/3490/MD_1270454592866019771533490.json | null | null | null | {"D3-energy-corrections": -0.091158183, "basis-set": "def2TZVPP", "dipole": [-0.0009683993412181735, 0.321169912815094, -0.6618295311927795], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001124046117580407296039 | 10011240461175804072960397185458082924822719410298114565023262054198132950696799582544009232892838889745401070940376794917079181116113766937280186305989258 | 2025-04-16T17:43:28 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,437.824241 | null | null | null | null | null | null | null | null | null | null | null | CO_5051504660712567087074941 | 5051504660712567087074941894301515931952150771681902744966901821466997677670875347878206659870342040533607768825452630387136187678943606254583680553025077 | 8744914025638985756018782525438606639431409290594940472612455727048335068504703033132049582048661241212827994635648452180966793241122061990756017851113178 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6055550575256348,
-0.8397336602210999,
0.02150016464293003
],
[
-1.3148868083953857,
-0.38630691170692444,
-0.02548028528690338
],
[
-0.2295084148645401,
-1.0327390432357788,
-0.03834186866879463
],
[
1.0730173587799072,
-0.3497081995010376,
-0.008745... | [
false,
false,
false
] | C7H12N2 | C7H12N2 | A12B7C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5714285714285714,
0.09523809523809523
] | [
6,
6,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_1426"
] | null | data/MD/1554/MD_9713793041788603142571554.json | null | null | null | {"D3-energy-corrections": -0.031649989, "basis-set": "def2TZVPP", "dipole": [-0.26589706540107727, 0.4044046401977539, 0.1401056945323944], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001189651644831707659940 | 10011896516448317076599404106773063579431992170355079194442576246365845866380699247988658244409124110100977209356196810744529535198211222162523227846567063 | 2025-04-16T21:52:07 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -40,284.871875 | null | null | null | null | null | null | null | null | null | null | null | CO_4449399469380968803294435 | 4449399469380968803294435172462021549580975251250984021542395521984761109832688456225073028376861639953351283984605362534634518953744138581651553144870377 | 9075831485073153742656798736999287512626266447590285928376085068516106297527031081070524943243758028956275445214932843353157103703125570740734440862992724 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.071287155151367,
3.4683125019073486,
0.32346272468566895
],
[
-6.660284996032715,
2.281850576400757,
0.9013231992721558
],
[
-6.145172595977783,
1.1529620885849,
0.3146548569202423
],
[
-6.78438663482666,
-0.11297228932380676,
0.5190551280975342
],
... | [
false,
false,
false
] | C28H31FN4O | C28FH31N4O | A31B28C4DE | [
"C",
"F",
"H",
"N",
"O"
] | [
0.4307692307692308,
0.015384615384615385,
0.47692307692307695,
0.06153846153846154,
0.015384615384615385
] | [
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 65 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_065__ix_154"
] | null | data/MD/9582/MD_2066101807960485753409582.json | null | null | null | {"D3-energy-corrections": -0.123729551, "basis-set": "def2TZVPP", "dipole": [0.5228086709976196, -0.12978139519691467, 0.6772233843803406], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001142017239523791797085 | 10011420172395237917970857777667679601661202043481552394767380430646609652149147752310251263013116990610656100254416210194045400232194662565263536406240486 | 2025-04-16T21:27:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -22,000.299883 | null | null | null | null | null | null | null | null | null | null | null | CO_8801635116820235443752420 | 8801635116820235443752420743878430652627825094924049352733996987880228157071133434052436087418150896617401912336505612205340691456006471747196131439494367 | 8153707065767738694911187452378417661822904844971984269081684587076330282951404198214074564027014600363206231294595214020003428759821418125338335024865964 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.255319118499756,
-0.4108303189277649,
-0.3092730641365051
],
[
-1.9538650512695312,
-0.16038376092910767,
0.34400883316993713
],
[
-1.7280782461166382,
1.291083574295044,
0.35442882776260376
],
[
-1.5852917432785034,
2.477886199951172,
0.1589458435773... | [
false,
false,
false
] | C8H9FS | C8FH9S | A9B8CD | [
"C",
"F",
"H",
"S"
] | [
0.42105263157894735,
0.05263157894736842,
0.47368421052631576,
0.05263157894736842
] | [
9,
6,
6,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_019__ix_8067"
] | null | data/MD/0368/MD_7005633146062243851110368.json | null | null | null | {"D3-energy-corrections": -0.02751345, "basis-set": "def2TZVPP", "dipole": [0.4701605439186096, -0.2887788414955139, 0.20618438720703125], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7... |
PO_1001167119310330686329207 | 10011671193103306863292070321074273001870839839165598020143611090325636577899425954288461565279731814278683813742444157406679364706194478592489463599699995 | 2025-04-16T21:13:01 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,100.463273 | null | null | null | null | null | null | null | null | null | null | null | CO_3799273864318343970382048 | 37992738643183439703820485977813728722655461204834828820535598521396130643777713542497767798815118755354197042690997577455465941822108736620372216979103 | 10229820200755023110989713117308521475187874074383681108893746873523464769383206698419688516517546203249891261189782336242904668117596761875806535194791809 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7381818294525146,
-1.1535065174102783,
0.5806926488876343
],
[
1.9071853160858154,
-0.3036731779575348,
0.16957221925258636
],
[
2.131706953048706,
1.1221094131469727,
-0.385635107755661
],
[
0.5839352011680603,
0.903354287147522,
-0.8042387962341309
... | [
false,
false,
false
] | C9H11NO2 | C9H11NO2 | A11B9C2D | [
"C",
"H",
"N",
"O"
] | [
0.391304347826087,
0.4782608695652174,
0.043478260869565216,
0.08695652173913043
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_023__ix_4332"
] | null | data/MD/9847/MD_2541459584138258585049847.json | null | null | null | {"D3-energy-corrections": -0.039233826, "basis-set": "def2TZVPP", "dipole": [-0.9245462417602539, 0.3189632296562195, -0.7146840691566467], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001119156529597173494417 | 10011191565295971734944177430544943372567210502825861966251141832441767033886439880956983965140426947910106145830512921203409295225477943230232832036775118 | 2025-04-16T17:11:55 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -27,034.984816 | null | null | null | null | null | null | null | null | null | null | null | CO_1929823788792170221756172 | 1929823788792170221756172073590670119318283562780898269525735957217167855409206332137019152042273465886979673081191717420874733324677318091594838162273605 | 8107540633326594911013896944947099852001997860220249702299959462383928902174061989995251955489987149065943076827115806770030342072293596085938872486994557 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.20496609807014465,
2.780183792114258,
0.17727510631084442
],
[
-0.4953308403491974,
1.7050343751907349,
1.0788209438323975
],
[
-0.4965955317020416,
0.22757621109485626,
0.6061093211174011
],
[
0.4999330937862396,
-0.788209855556488,
1.1142785549163818... | [
false,
false,
false
] | C6H8ClF3 | C6ClF3H8 | A8B6C3D | [
"C",
"Cl",
"F",
"H"
] | [
0.3333333333333333,
0.05555555555555555,
0.16666666666666666,
0.4444444444444444
] | [
6,
6,
6,
6,
9,
6,
17,
6,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_8967"
] | null | data/MD/0143/MD_8617925028450213805660143.json | null | null | null | {"D3-energy-corrections": -0.025878707, "basis-set": "def2TZVPP", "dipole": [0.21166670322418213, 0.34104591608047485, 0.5866912603378296], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001147148291050510317477 | 10011471482910505103174778513182653691079726251790752548806459016091850400213229361063851797733984910724234083387244413141195446722418824470257403228931261 | 2025-04-16T16:26:45 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -35,800.685309 | null | null | null | null | null | null | null | null | null | null | null | CO_7582167544587070660383574 | 7582167544587070660383574488757698280879956617611543523432728211351346472191331818079028385728762000055364465924760152083802535510294466199434154706285947 | 1327383836118655120697610377726851868471905490587286253331072936561702003726172794289609495974447269469715492822729899326164631435082344726217906034882292 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.830143451690674,
-0.17912976443767548,
0.754970133304596
],
[
8.230581283569336,
-0.2289075404405594,
0.2387935370206833
],
[
8.180685997009277,
1.0873297452926636,
-0.5313166975975037
],
[
6.944610595703125,
0.9096046090126038,
-1.320168137550354
],... | [
false,
false,
false
] | C19H27N5O4 | C19H27N5O4 | A27B19C5D4 | [
"C",
"H",
"N",
"O"
] | [
0.34545454545454546,
0.4909090909090909,
0.09090909090909091,
0.07272727272727272
] | [
8,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
7,
6,
6,
7,
6,
7,
7,
6,
6,
6,
6,
8,
6,
6,
6,
8,
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
] | 55 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_055__ix_49"
] | null | data/MD/0486/MD_1076689381750647045880486.json | null | null | null | {"D3-energy-corrections": -0.093756991, "basis-set": "def2TZVPP", "dipole": [0.25141870975494385, -0.2123175859451294, 0.13558121025562286], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001193182419100808249521 | 10011931824191008082495213325615131187614890760254574397861023032937719740013241137315424613271683344449052790993920231696281156458434097081291724986363386 | 2025-04-17T18:16:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,809.040198 | null | null | null | null | null | null | null | null | null | null | null | CO_1205313908802190884583062 | 12053139088021908845830627737883937395996158736770116607629324251756137676971092580364146381259832453144445852319604040928393087408657130368330848764837219 | 9259263765117317757211386634859926116645043647278790540729127243957214266226153654555957934100997163735751138839497952196695326416291963957671548872294119 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.499196320772171,
1.9334570169448853,
-0.002202278468757868
],
[
0.5837257504463196,
0.678091287612915,
-0.0016442157793790102
],
[
1.831194281578064,
0.12137271463871002,
-0.008602947928011417
],
[
1.589884638786316,
-1.1999430656433105,
-0.05470598116... | [
false,
false,
false
] | C3HFN4 | C3FHN4 | A4B3CD | [
"C",
"F",
"H",
"N"
] | [
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.4444444444444444
] | [
9,
6,
7,
7,
7,
6,
6,
7,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_009__ix_726"
] | null | data/MD/7181/MD_6660146473817567370287181.json | null | null | null | {"D3-energy-corrections": -0.012295353, "basis-set": "def2TZVPP", "dipole": [0.01640458032488823, -0.5077587962150574, 0.09075965732336044], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001191455411696064809209 | 10011914554116960648092096825805868952112262419049853761552381366707930652328036128814922943533614943989737599526794418089221173830010854244742114001216786 | 2025-04-17T18:16:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,946.323084 | null | null | null | null | null | null | null | null | null | null | null | CO_2408119739508318135562041 | 240811973950831813556204178872180131479926642033520025913972787723719607290324074956858916322165530425852003227091130423090296107412079539296504255233784 | 2465590005723612772114309228282946285457130165860218464369826703104890394991552010748062659685270904597504454389554908743023135888925668988489654247979627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.8764209747314453,
-1.0200605392456055,
-0.06902781128883362
],
[
-3.260310411453247,
-0.0851016566157341,
-0.09930875897407532
],
[
-2.2940332889556885,
1.050577163696289,
-0.10220293700695038
],
[
-0.955970048904419,
1.0221807956695557,
0.13043706119... | [
false,
false,
false
] | C7H9NO | C7H9NO | A9B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] | [
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_3282"
] | null | data/MD/3008/MD_7250907624726886325113008.json | null | null | null | {"D3-energy-corrections": -0.02346827, "basis-set": "def2TZVPP", "dipole": [0.5274389982223511, 0.6475363969802856, 0.27306216955184937], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001241276225274627904314 | 10012412762252746279043148074071557189869317164994190641143569067853078107506894548909709871671078341693205770123379616494559153926684634180001848493319909 | 2025-04-16T20:11:56 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,531.218279 | null | null | null | null | null | null | null | null | null | null | null | CO_1005265014821071095668294 | 10052650148210710956682944625721220752085890303868659276639013200041524929607131983051780358152175806583493564024534919212025428141488160785011293964055046 | 2014941274295979203295000602854641914994965386383462435934554038309801251279494031513664965782955285528812338000294097844659465419744716125192463724799188 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.10076897591352463,
1.7932456731796265,
0.9276074767112732
],
[
-0.3436272442340851,
0.49141284823417664,
-0.020746495574712753
],
[
0.9264927506446838,
0.3500967025756836,
-0.9087427258491516
],
[
2.2949044704437256,
0.07693412899971008,
-0.2387641370... | [
false,
false,
false
] | C9H12 | C3H4 | A4B3 | [
"C",
"H"
] | [
0.42857142857142855,
0.5714285714285714
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 2 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_1767"
] | null | data/MD/9536/MD_1180515196526750073699536.json | null | null | null | {"D3-energy-corrections": -0.032074543, "basis-set": "def2TZVPP", "dipole": [-0.01416085660457611, 0.12851136922836304, 0.056521717458963394], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001293568829226766735816 | 10012935688292267667358169859765609089211376783341418422310919365372439548819689534312721519120783422814243436555009150974085381981507063446168443943208328 | 2025-04-16T18:03:02 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,935.025734 | null | null | null | null | null | null | null | null | null | null | null | CO_4154752350330444230034119 | 4154752350330444230034119398709464479665400089819209351029694403048541624498601245042153787993320991289581973702176855716328499995355652331556032720729393 | 923127893946619758035168468011707978181205839811118818043178819052866529600001767353006493681542607989914031864215951128943612118776300648738402043464915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2720515727996826,
-1.147407054901123,
0.3719630241394043
],
[
-1.9189631938934326,
-1.160187840461731,
0.6919277906417847
],
[
-1.2674453258514404,
-0.2940223813056946,
-0.4620268940925598
],
[
-2.190263032913208,
0.8071374893188477,
-0.17191722989082... | [
false,
false,
false
] | C6H9N3O2 | C6H9N3O2 | A9B6C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.45,
0.15,
0.1
] | [
7,
6,
6,
8,
7,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_020__ix_4680"
] | null | data/MD/9878/MD_3835890661026416785589878.json | null | null | null | {"D3-energy-corrections": -0.030942811, "basis-set": "def2TZVPP", "dipole": [-0.09737440943717957, 0.02993571199476719, 0.2096981555223465], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001284937941866736545662 | 10012849379418667365456620013911155239234070674053221819990396241390624630851871784319730278514798870553271335787333107162393438615447145207901612485200636 | 2025-04-16T20:58:52 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -22,068.713689 | null | null | null | null | null | null | null | null | null | null | null | CO_1195261195433301448956783 | 11952611954333014489567831074373857031032195382675800385826377582257993272413885420762354289102971743554057831440719601245305117260349599090602578026011984 | 12751485003372562860295613736412064205055120097901102382378750080627987626071127267697660892783449214576412654090642959367341921045645694397548804591072565 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.635003089904785,
-0.6767802238464355,
-0.3127305209636688
],
[
-2.314328670501709,
-0.7457024455070496,
0.3204180896282196
],
[
-1.4198042154312134,
0.36532941460609436,
-0.2273576408624649
],
[
-0.09595700353384018,
0.47075697779655457,
0.51667344570... | [
false,
false,
false
] | C5H9ClFN | C5ClFH9N | A9B5CDE | [
"C",
"Cl",
"F",
"H",
"N"
] | [
0.29411764705882354,
0.058823529411764705,
0.058823529411764705,
0.5294117647058824,
0.058823529411764705
] | [
7,
6,
6,
6,
17,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_7050"
] | null | data/MD/2719/MD_1228625636068186766902719.json | null | null | null | {"D3-energy-corrections": -0.023527525, "basis-set": "def2TZVPP", "dipole": [-0.3321874737739563, -0.3071148991584778, 0.07661996781826019], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001285724795495229942298 | 10012857247954952299422986872432255681557020808822046325585848360733944209972777594172231042105374525963845961474558841475308065247838429353658110308079028 | 2025-04-16T18:34:55 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,588.957606 | null | null | null | null | null | null | null | null | null | null | null | CO_5466083384121865010907577 | 5466083384121865010907577022466075747626217303987683747304428682205939387631912822576384557236868242673243665773903984866565297060529218577819959671464456 | 8700682504285697825999612451389584471332952017375958146281006290886310331526701847638792368029342850578106172352044765531803158747754097100225890115007867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.515626907348633,
-0.5558627843856812,
1.2553632259368896
],
[
4.414923191070557,
-0.6927443742752075,
-0.06555351614952087
],
[
3.3184139728546143,
0.1134948879480362,
-0.577899694442749
],
[
2.2185957431793213,
0.611006498336792,
0.11483625322580338
... | [
false,
false,
false
] | C9H14N2O | C9H14N2O | A14B9C2D | [
"C",
"H",
"N",
"O"
] | [
0.34615384615384615,
0.5384615384615384,
0.07692307692307693,
0.038461538461538464
] | [
8,
6,
6,
6,
6,
7,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_026__ix_2626"
] | null | data/MD/0355/MD_8552388874963285325400355.json | null | null | null | {"D3-energy-corrections": -0.035033371, "basis-set": "def2TZVPP", "dipole": [0.5536545515060425, -0.08272141963243484, -0.3828670382499695], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001291572152579521416641 | 10012915721525795214166418046811434756588307922295637040073646267795118967521186393197969312783022187489957956149640377626141868052321923527829220878145404 | 2025-04-16T18:34:51 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -21,383.654969 | null | null | null | null | null | null | null | null | null | null | null | CO_1266601118665428539670324 | 1266601118665428539670324391488497044547959866407236501663447179499372321038530116984966029969948520381745398440691723204513443846049353291693594801882844 | 2998039613531039789890125648541066787776330788491088328264278398831499661782063301363435594985988578107445786826799675422493591374081800385286536618791555 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6105756759643555,
-0.014536564238369465,
-0.010422133840620518
],
[
0.8610190153121948,
0.07899794727563858,
-0.36000338196754456
],
[
0.21170656383037567,
1.2720947265625,
0.322923868894577
],
[
-1.2524408102035522,
1.3140047788619995,
-0.069404132664... | [
false,
false,
false
] | C5H8ClNO | C5ClH8NO | A8B5CDE | [
"C",
"Cl",
"H",
"N",
"O"
] | [
0.3125,
0.0625,
0.5,
0.0625,
0.0625
] | [
17,
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_5860"
] | null | data/MD/8594/MD_1289911784084816692198594.json | null | null | null | {"D3-energy-corrections": -0.024652896, "basis-set": "def2TZVPP", "dipole": [0.41454899311065674, -0.051187582314014435, 0.01638341136276722], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001207373349260784102583 | 10012073733492607841025834655338622107334099003634268640152717298490293440803703660257104705761071953168719966967354637282542866471880235744521365439018369 | 2025-04-16T20:34:49 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,383.823023 | null | null | null | null | null | null | null | null | null | null | null | CO_1120910424652607862653668 | 11209104246526078626536683392481169992098630930286442290766562611972075410722871327770518799880562650492400967637028949633450637772668800326832230729346415 | 10920077683172719713387379774203324579684236267856200513714745553306514331720984117228703758131090959025355277216050990893418481107362724884927265323972915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.0339977741241455,
-0.9926177263259888,
0.27657562494277954
],
[
2.167473316192627,
0.09759914129972458,
-0.15759244561195374
],
[
0.9160448908805847,
-0.19907869398593903,
-0.16830208897590637
],
[
0.14927247166633606,
-1.2956349849700928,
-0.259347349... | [
false,
false,
false
] | C6H12N4 | C3H6N2 | A6B3C2 | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
7,
6,
6,
7,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_1967"
] | null | data/MD/6566/MD_2822977481157743540016566.json | null | null | null | {"D3-energy-corrections": -0.032792344, "basis-set": "def2TZVPP", "dipole": [1.0216031074523926, -0.08948963135480881, -0.10656097531318665], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001204616701547907826671 | 10012046167015479078266711325690034259674403339327702979061438473619010280409291162270406539932316785894273155890697018024191302311030943056057918491159380 | 2025-04-16T21:43:25 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -40,914.8255 | null | null | null | null | null | null | null | null | null | null | null | CO_2371183139883890003207546 | 2371183139883890003207546414864631796672273615031472096722767391029814054843146672263570528911071163322934754461685348632734855113501591365296923919481225 | 8920150333828704812758709884971003112844706841851689729179788009034981434106614373652228834006949933501328031036239811861838621977199432003799372812233280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5343618392944336,
-1.820109248161316,
0.8646079301834106
],
[
-2.077068328857422,
-0.43922483921051025,
0.38269537687301636
],
[
-2.7059433460235596,
-0.3798288106918335,
-0.948773980140686
],
[
-0.5586313009262085,
-0.38020411133766174,
0.26930141448... | [
false,
false,
false
] | C6H8OS3 | C6H8OS3 | A8B6C3D | [
"C",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.4444444444444444,
0.05555555555555555,
0.16666666666666666
] | [
6,
6,
8,
6,
6,
16,
6,
16,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_8532"
] | null | data/MD/5385/MD_2047678543718314337385385.json | null | null | null | {"D3-energy-corrections": -0.033309018, "basis-set": "def2TZVPP", "dipole": [0.6882832646369934, -0.6217441558837891, 0.29280588030815125], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001284906928285477332971 | 10012849069282854773329716169614784730067306393837578403906792274828641952070362904433040680940593578345496938035247380280207460979783541615817065564960486 | 2025-04-16T16:08:56 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,010.188766 | null | null | null | null | null | null | null | null | null | null | null | CO_1799503194366165104444078 | 1799503194366165104444078707603943621384927068216795405592391115497885373678603845408563134819353488546208878500249900871472054767740981238736030921129913 | 3998275532251984419540992065056902148600886152130072114367833754562352279463147028862340466615069788459108030427217216539504425214480344229355084245934506 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2954940795898438,
-0.8847014307975769,
0.01109963096678257
],
[
-2.2370691299438477,
0.034152038395404816,
0.3421306908130646
],
[
-2.6223695278167725,
1.4064322710037231,
0.4026165008544922
],
[
-0.9857721924781799,
-0.12224138528108597,
-0.140516355... | [
false,
false,
false
] | C7H11N3O2 | C7H11N3O2 | A11B7C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.30434782608695654,
0.4782608695652174,
0.13043478260869565,
0.08695652173913043
] | [
6,
7,
8,
6,
7,
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_023__ix_4301"
] | null | data/MD/8008/MD_1372737467706357554338008.json | null | null | null | {"D3-energy-corrections": -0.036740808, "basis-set": "def2TZVPP", "dipole": [-0.6702699661254883, 0.46056121587753296, -0.37365928292274475], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001326728532713686973685 | 10013267285327136869736851252462737501757588781276483383083544254741729693925262159161992977483498713354990119764096838914838554142567429069769594447174991 | 2025-04-17T18:16:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,486.520269 | null | null | null | null | null | null | null | null | null | null | null | CO_2296748080119738411563996 | 2296748080119738411563996781845216091855410815800962704413994063186674321456473046217745674990099804720361358843202077790359981208300775104183386037877290 | 2952100975065266715907177951977441390279009180098664045096657083392240759702090957215061544211853170961893641360893061827067230442645526247596142501235393 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.6880383491516113,
-1.0234125852584839,
0.24955658614635468
],
[
-2.8992929458618164,
0.0566636398434639,
-0.07677391916513443
],
[
-1.5994853973388672,
-0.17784227430820465,
-0.10742010176181793
],
[
-0.6563385725021362,
0.9973573684692383,
-0.3391570... | [
false,
false,
false
] | C7H12N2O | C7H12N2O | A12B7C2D | [
"C",
"H",
"N",
"O"
] | [
0.3181818181818182,
0.5454545454545454,
0.09090909090909091,
0.045454545454545456
] | [
7,
7,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_1574"
] | null | data/MD/2575/MD_5668767716339651060242575.json | null | null | null | {"D3-energy-corrections": -0.030235009, "basis-set": "def2TZVPP", "dipole": [0.05276982858777046, -0.12376461178064346, 0.12131980061531067], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001394550219654574827536 | 1001394550219654574827536218494981127887203184921838999791046686802311931252397270617163132392743185557808560407538150408294655944922300614202366222170595 | 2025-04-16T21:37:22 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,255.18693 | null | null | null | null | null | null | null | null | null | null | null | CO_1139273243456084416705845 | 11392732434560844167058456286610576506293940292144119595494383305958077950268392079497428526584115899729213713033578706387211381763388908832085319249639037 | 6136388451543710925407602855832309930790020291156535049004207982360041199498161999324019263500305917556893526405518360636255415533114618076598663965906597 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.990264654159546,
-1.0768698453903198,
0.0832628607749939
],
[
-0.7191874980926514,
-1.190539002418518,
-0.03021383471786976
],
[
0.15268586575984955,
-0.1444888561964035,
-0.14763697981834412
],
[
-0.16348478198051453,
1.227868914604187,
0.03950284048... | [
false,
false,
false
] | C3H4N2O2 | C3H4N2O2 | A4B3C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.36363636363636365,
0.18181818181818182,
0.18181818181818182
] | [
6,
7,
7,
6,
8,
6,
8,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_011__ix_395"
] | null | data/MD/9728/MD_1316529981427275382169728.json | null | null | null | {"D3-energy-corrections": -0.013939038, "basis-set": "def2TZVPP", "dipole": [-0.23473365604877472, -0.29019173979759216, 0.07289454340934753], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001350618208375081343466 | 10013506182083750813434667766113981673167111975255954471360440839348062265985000024204630645766336825676720103081703024288803729435368688116264387336687144 | 2025-04-16T20:15:15 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,554.671995 | null | null | null | null | null | null | null | null | null | null | null | CO_7063347257139468475256618 | 7063347257139468475256618106233861840812756817585578624295370232315291273166031966520124394732450355510901454828233323390531999874917669269853529988138346 | 5545944766384001300314948792361544337308492023344412359712854773666663449088998035821789639779149768717939629038817572994119009219443649347750339414880638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.380950450897217,
-0.10411768406629562,
-0.12276794761419296
],
[
2.993509292602539,
0.20949047803878784,
0.4606780409812927
],
[
1.8667516708374023,
-0.029849829152226448,
-0.5402553677558899
],
[
0.5651490092277527,
0.37309858202934265,
0.021902581676... | [
false,
false,
false
] | C7H16N2O | C7H16N2O | A16B7C2D | [
"C",
"H",
"N",
"O"
] | [
0.2692307692307692,
0.6153846153846154,
0.07692307692307693,
0.038461538461538464
] | [
6,
6,
6,
7,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_026__ix_806"
] | null | data/MD/1835/MD_4318366078546389708261835.json | null | null | null | {"D3-energy-corrections": -0.037759, "basis-set": "def2TZVPP", "dipole": [-0.022077389061450958, 0.358794629573822, -0.2648651599884033], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001398912292376000244173 | 10013989122923760002441738420859477587627343492334299582369805401753177945441367459727246130297057658406501097099710325938180296371286956644728480115416983 | 2025-04-16T21:37:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -18,236.505886 | null | null | null | null | null | null | null | null | null | null | null | CO_1035825909628367842350745 | 10358259096283678423507458035705553911564460598726133257719539387082230018054347096938702394190032738151301372271215440978893386073579054100282033266189831 | 3843309870789884726052245313078143460668003642999857292503042705948411793947609746843301567485995339156757978148767574898628915093731702265088208071998661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5519174337387085,
1.1865304708480835,
-0.858301043510437
],
[
-1.350805401802063,
0.27179285883903503,
0.36963415145874023
],
[
-2.079432487487793,
-0.894369900226593,
0.20714879035949707
],
[
0.06819184124469757,
0.01755327545106411,
0.80983912944793... | [
false,
false,
false
] | C5H10OS | C5H10OS | A10B5CD | [
"C",
"H",
"O",
"S"
] | [
0.29411764705882354,
0.5882352941176471,
0.058823529411764705,
0.058823529411764705
] | [
6,
6,
8,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_6035"
] | null | data/MD/2461/MD_1054318378989964686382461.json | null | null | null | {"D3-energy-corrections": -0.025315524, "basis-set": "def2TZVPP", "dipole": [0.2917369306087494, 0.42186757922172546, 0.030692437663674355], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001350615178647739198163 | 10013506151786477391981632640962060739387462000687738044874213006022912591463660923918558979498222032400397023712834074502804541290788095407550516566897336 | 2025-04-16T17:26:14 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,965.215531 | null | null | null | null | null | null | null | null | null | null | null | CO_1371862104780099677837567 | 1371862104780099677837567382576624603365954443941915509420981120874759842607901804235096792498004561204815262586663539346707172038780287879964179522134020 | 10281643380249752075989141397105461797622432635915815311029053334171015360363643292408090131867218737510415504384907130561765932918914398264324058253818320 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.344769239425659,
0.4448263943195343,
-0.10338486731052399
],
[
-0.8360620141029358,
0.1525719165802002,
0.09862479567527771
],
[
0.07018282264471054,
1.4449034929275513,
0.3213176131248474
],
[
1.5379717350006104,
1.1293916702270508,
-0.19837097823619... | [
false,
false,
false
] | C7H13N | C7H13N | A13B7C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.6190476190476191,
0.047619047619047616
] | [
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_812"
] | null | data/MD/7130/MD_3649692339712896374097130.json | null | null | null | {"D3-energy-corrections": -0.031516118, "basis-set": "def2TZVPP", "dipole": [-0.12547916173934937, -0.12571200728416443, 0.19954848289489746], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001320920274698243708828 | 100132092027469824370882802571028748114909494427406741032045648728540965713643900723091504982861918215958227652564919017330182124450679954848758894767261 | 2025-04-16T16:08:56 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,052.525056 | null | null | null | null | null | null | null | null | null | null | null | CO_3389689996673184030353825 | 3389689996673184030353825707261674442933121006844280730006259556853653231948553283449226771574129783306942987741078414863222500277870481058278796140092309 | 4692271908086763288738195697225734324932217286525291765777710725532422553571767460003447845248687731824603298016222787492679998465905326955881045300274895 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9144703149795532,
-2.148399829864502,
0.12787047028541565
],
[
0.6179829835891724,
-1.41588294506073,
0.3128812313079834
],
[
-0.6729097962379456,
-1.7803387641906738,
-0.4605771601200104
],
[
-2.0110061168670654,
-1.0427906513214111,
-0.25834119319915... | [
false,
false,
false
] | C9H15N3 | C3H5N | A5B3C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
6,
6,
6,
6,
7,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_027__ix_1597"
] | null | data/MD/8631/MD_5979897085488769603368631.json | null | null | null | {"D3-energy-corrections": -0.045828769, "basis-set": "def2TZVPP", "dipole": [-0.1680675745010376, -0.37198707461357117, 0.16238947212696075], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001330413987218360363819 | 10013304139872183603638191078017149189237936699955409172283633350069640296284692321569373731782694839866370579765129515203577862409909513027917642583289876 | 2025-04-16T16:20:59 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,240.196943 | null | null | null | null | null | null | null | null | null | null | null | CO_1167211726560026987367768 | 11672117265600269873677689111095064378333829150245163486651064160700548207626091204570920029941588373181821595123486376630389088688701914416931580450801794 | 2136178247342589983625857059010952930833842905451028925217340381995073629389220554471132884075933877433948714115227083349722221845284291304014167821207523 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6557106971740723,
-0.251621812582016,
-0.15538012981414795
],
[
-1.6047934293746948,
0.48226144909858704,
-0.01125221699476242
],
[
-0.21350452303886414,
0.20293091237545013,
0.35686641931533813
],
[
0.9181582927703857,
1.0194141864776611,
0.046535924... | [
false,
false,
false
] | C4H4N2O | C4H4N2O | A4B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.18181818181818182,
0.09090909090909091
] | [
8,
6,
7,
6,
6,
7,
6,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_011__ix_472"
] | null | data/MD/3669/MD_1231345707538745628983669.json | null | null | null | {"D3-energy-corrections": -0.013918549, "basis-set": "def2TZVPP", "dipole": [0.24538075923919678, 0.442611426115036, 0.1288764923810959], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\... |
PO_1001311182073363217948954 | 10013111820733632179489543002856166762397086239765921848444695215418066357918736959088611547102462373282415489767311035167092275773029218402443106253267474 | 2025-04-16T17:47:31 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -31,330.749122 | null | null | null | null | null | null | null | null | null | null | null | CO_1197868725169292484325334 | 11978687251692924843253347384029312754883906128642478815089579755624043291773818360208920573327236203128065667401092621255150694210006467897631130127936135 | 12467153904782209188641394195716424153118257540239845124191551128169176862396445375769279303683859836446062381468133973972377874388316929756091440824714471 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.89404034614563,
-0.10388544946908951,
-0.42678239941596985
],
[
1.19918954372406,
0.35334348678588867,
0.15692442655563354
],
[
1.120581030845642,
0.06666978448629379,
1.5263456106185913
],
[
0.19828592240810394,
-0.4967421591281891,
-0.571308791637420... | [
false,
false,
false
] | C5H4ClFS | C5ClFH4S | A5B4CDE | [
"C",
"Cl",
"F",
"H",
"S"
] | [
0.4166666666666667,
0.08333333333333333,
0.08333333333333333,
0.3333333333333333,
0.08333333333333333
] | [
17,
6,
9,
6,
6,
16,
6,
6,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_012__ix_3187"
] | null | data/MD/0567/MD_6179188008313712451270567.json | null | null | null | {"D3-energy-corrections": -0.017314687, "basis-set": "def2TZVPP", "dipole": [-0.06416836380958557, 0.468260794878006, -0.3188626766204834], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001333889770928918003462 | 10013338897709289180034625525174299178410526993651076071489765998321115136151891840159302664442285072131128471051071260945426724656175479468133973681094935 | 2025-04-16T21:51:00 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -42,167.351239 | null | null | null | null | null | null | null | null | null | null | null | CO_1209570366759641002499974 | 12095703667596410024999742471898806502890770607915992987866521439848828104263292854290539228333855976998025793466636780302820263458531130942895366536034318 | 8807269146158159969784103697747479314202859036607762813104175551393399316565770353979717010197149524685706641879314310990954108178169042779468796110059306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.862330198287964,
0.209940567612648,
-0.656915545463562
],
[
1.1917426586151123,
-0.23605524003505707,
-1.0349621772766113
],
[
0.14544418454170227,
0.256597101688385,
0.08120206743478775
],
[
0.34897667169570923,
1.6123608350753784,
0.22224019467830658... | [
false,
false,
false
] | C5H4ClFS2 | C5ClFH4S2 | A5B4C2DE | [
"C",
"Cl",
"F",
"H",
"S"
] | [
0.38461538461538464,
0.07692307692307693,
0.07692307692307693,
0.3076923076923077,
0.15384615384615385
] | [
16,
6,
6,
9,
17,
6,
16,
6,
6,
1,
1,
1,
1
] | 13 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_013__ix_4545"
] | null | data/MD/5503/MD_8730416704175895004905503.json | null | null | null | {"D3-energy-corrections": -0.02168054, "basis-set": "def2TZVPP", "dipole": [-0.30401918292045593, 0.35558247566223145, -0.30542153120040894], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001393121628120995189726 | 10013931216281209951897265525211679841961851749171112162948760469983089076448970237548275632946483568963797291092589523197700398728902290412069483361145075 | 2025-04-16T16:07:10 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -23,865.628254 | null | null | null | null | null | null | null | null | null | null | null | CO_1153686640759357379933781 | 11536866407593573799337816750529636429393356384021795938955204856439227396370776576763255298895685329752898164071488196528271600169287060142297234338438271 | 1822646618042574651586514835515465116978667060327581302878102498428247553709391329494040480571345423239425421150492628681832583259123658988149150253808117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.7266855239868164,
-0.6820710301399231,
-0.5349265336990356
],
[
-3.2651097774505615,
0.49455809593200684,
0.1794506311416626
],
[
-1.8623911142349243,
0.8877800107002258,
-0.14073874056339264
],
[
-0.8504970073699951,
0.13790909945964813,
0.7571062445... | [
false,
false,
false
] | C7H11NO2S | C7H11NO2S | A11B7C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3181818181818182,
0.5,
0.045454545454545456,
0.09090909090909091,
0.045454545454545456
] | [
6,
7,
6,
6,
8,
6,
16,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_7212"
] | null | data/MD/0483/MD_1223974708896058389080483.json | null | null | null | {"D3-energy-corrections": -0.032359536, "basis-set": "def2TZVPP", "dipole": [-0.10167135298252106, 0.3776545822620392, 0.22006478905677795], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001304609206870488050772 | 1001304609206870488050772440449089768663500014995220986148478180541699943926289705205030442071312882531040088343189716893212768471738188819471725159575068 | 2025-04-16T15:45:08 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,392.54382 | null | null | null | null | null | null | null | null | null | null | null | CO_9254687060957639166687455 | 9254687060957639166687455797572834668715214114278518875544465483721280524498284332845671336146022430417047077382603163541369015283044541965849970211942791 | 10873195255302663854591840947629918992821925373862467421486582308589877236762771248275589880839050621892840749421528895907066262854971830701899037924431526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16784432530403137,
1.4708647727966309,
0.42441877722740173
],
[
-0.3183244466781616,
-0.06473179906606674,
-0.12944036722183228
],
[
0.6791236400604248,
-0.9381290078163147,
0.42371171712875366
],
[
1.9192670583724976,
-0.5366563200950623,
0.035572350... | [
false,
false,
false
] | C4H6O3 | C4H6O3 | A6B4C3 | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.46153846153846156,
0.23076923076923078
] | [
6,
6,
8,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_013__ix_315"
] | null | data/MD/7084/MD_8113878333385576753717084.json | null | null | null | {"D3-energy-corrections": -0.015719278, "basis-set": "def2TZVPP", "dipole": [0.2587690055370331, -0.3547675311565399, 0.14269867539405823], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001371372630522431780579 | 10013713726305224317805799602866595513883695861564803939380329216703203025432175355495993781049101446881126935391400962493662312073462178378589458196082376 | 2025-04-16T21:56:50 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,218.775056 | null | null | null | null | null | null | null | null | null | null | null | CO_3193021727885664044203173 | 3193021727885664044203173223749499216181095395422527962002984115211909642350681750089557051208510134763144804948671367639723131626946186145782532142209515 | 5576088324067405964880291658851287070540478152057691412934526540440704674906783914374126174449164438781819066105268521722918827408302617603022350740627251 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1664531230926514,
-0.028692005202174187,
-1.4755446910858154
],
[
-2.6992266178131104,
-0.5338625311851501,
-0.05269176885485649
],
[
-1.2781785726547241,
-0.21208932995796204,
0.30091702938079834
],
[
-0.9083186984062195,
-0.7594107985496521,
1.47995... | [
false,
false,
false
] | C10H19NO | C10H19NO | A19B10CD | [
"C",
"H",
"N",
"O"
] | [
0.3225806451612903,
0.6129032258064516,
0.03225806451612903,
0.03225806451612903
] | [
6,
7,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_031__ix_596"
] | null | data/MD/5492/MD_3494035847790793378015492.json | null | null | null | {"D3-energy-corrections": -0.050548488, "basis-set": "def2TZVPP", "dipole": [-0.13019415736198425, -0.17192000150680542, -0.36222368478775024], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 g... |
PO_1001311139771923515267407 | 10013111397719235152674076425311750241011572073034639619142649513463161887141072827500624944768567896057478197563616508794308248852743483144447695574390224 | 2025-04-16T18:41:25 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,592.832838 | null | null | null | null | null | null | null | null | null | null | null | CO_1164817908100519593181003 | 11648179081005195931810031110698249753724247853576658921324282410656859752778172591598991766011101371058647619292474735491818073196762687845887500858718802 | 8093989909704960582063701956389534723069696892273923637943277345896660663900597151252431041191975297549623417260254759584168239670294416767158253453320106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.342010736465454,
-0.4765206277370453,
0.27736958861351013
],
[
-1.8869388103485107,
-0.62544846534729,
0.3457738757133484
],
[
-1.2002856731414795,
0.2313482165336609,
-0.6174892783164978
],
[
-0.9743651747703552,
1.6954904794692993,
-0.19101980328559... | [
false,
false,
false
] | C8H16N2O | C8H16N2O | A16B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.2962962962962963,
0.5925925925925926,
0.07407407407407407,
0.037037037037037035
] | [
6,
7,
6,
6,
6,
6,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_027__ix_853"
] | null | data/MD/3143/MD_1268873898358502887313143.json | null | null | null | {"D3-energy-corrections": -0.044715815, "basis-set": "def2TZVPP", "dipole": [-0.16595612466335297, 0.3531853258609772, 0.559909462928772], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7... |
PO_1001302409752893983667525 | 10013024097528939836675252666616582862627622682987718340458030981022750176637509687748685975170069381953916575568945720318983377605479410635687023863046026 | 2025-04-16T21:30:02 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,073.365633 | null | null | null | null | null | null | null | null | null | null | null | CO_1078740037881562681931226 | 10787400378815626819312269532112122927166504564501157862179574090944405704447666068380650520622204292149438274355488162029095092238248517946587395248991041 | 4521946354777500368969801988352926793680614424704338438396057153576492200789728734298642870200173688794412728664262509649536602546830194224807581256540297 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4369281828403473,
-1.851176142692566,
1.2869980335235596
],
[
0.6499141454696655,
-1.4400227069854736,
-0.14329811930656433
],
[
-0.5466728806495667,
-1.3722914457321167,
-0.9489052295684814
],
[
-1.3798037767410278,
-0.512579619884491,
-0.366425633430... | [
false,
false,
false
] | C7H11NO3 | C7H11NO3 | A11B7C3D | [
"C",
"H",
"N",
"O"
] | [
0.3181818181818182,
0.5,
0.045454545454545456,
0.13636363636363635
] | [
6,
6,
8,
6,
6,
7,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_3857"
] | null | data/MD/7567/MD_1138209173112658908857567.json | null | null | null | {"D3-energy-corrections": -0.034750268, "basis-set": "def2TZVPP", "dipole": [0.18996503949165344, -0.6009103655815125, 0.17326411604881287], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001317591644938037629892 | 1001317591644938037629892418211976355926837862579344310749987441008343099773031341173304738363087679789127422854683855430021476223317135539174526122099565 | 2025-04-16T19:00:56 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -24,583.584282 | null | null | null | null | null | null | null | null | null | null | null | CO_4672059094419121785826110 | 467205909441912178582611036201691555663119162358263296536658902192030757849010270690507428941170193001780110890622296865191455702904280957191195041440390 | 10512360909795646636095371427355204725342940929680728809963931330357186211434766040091510018115815312588881000970439959448785720855867640239493027350046783 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.948718309402466,
-0.038026172667741776,
-1.562437891960144
],
[
-2.53023624420166,
0.28295788168907166,
-0.08307749778032303
],
[
-1.1587883234024048,
-0.332325279712677,
0.32413971424102783
],
[
-1.312017560005188,
-0.8146839737892151,
1.628825545310... | [
false,
false,
false
] | C7H14FNOS | C7FH14NOS | A14B7CDEF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.28,
0.04,
0.56,
0.04,
0.04,
0.04
] | [
6,
6,
6,
9,
6,
6,
16,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_025__ix_5800"
] | null | data/MD/4006/MD_8660619299324827836264006.json | null | null | null | {"D3-energy-corrections": -0.040514475, "basis-set": "def2TZVPP", "dipole": [-0.44346341490745544, 0.31207332015037537, -0.307040810585022], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001326328645746944025592 | 10013263286457469440255922003822929759826566382258289367205022307406439584348534472578174524748004272342383666874713632738854198031556872971590395286136829 | 2025-04-16T19:57:50 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,946.549069 | null | null | null | null | null | null | null | null | null | null | null | CO_6756821666618351994621289 | 6756821666618351994621289021118668088202723285656624751542202635726170338598760834290956747638280893703266848047570949820358087159388028304612314497967976 | 3143425274478373672862218331706949096482732162949826780879351011998045172473147840115162712475233902241338904572495181546522694680479806276683133824027411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4603028297424316,
-0.8976579308509827,
-0.6959848403930664
],
[
-1.887392282485962,
0.10127612203359604,
0.07416599988937378
],
[
-2.228888988494873,
1.4386916160583496,
-0.02043326571583748
],
[
-0.5366789102554321,
-0.09342843294143677,
0.6835634112... | [
false,
false,
false
] | C4H7NO4 | C4H7NO4 | A7B4C4D | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.4375,
0.0625,
0.25
] | [
8,
6,
8,
6,
7,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_11"
] | null | data/MD/8743/MD_1064215961799525426718743.json | null | null | null | {"D3-energy-corrections": -0.021819177, "basis-set": "def2TZVPP", "dipole": [-0.03464541584253311, 0.7718037366867065, 0.6123459339141846], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001331813237829388675250 | 10013318132378293886752506316979221433456684256875487536220298981984116835738344350720273555176599004324544357928636668315806873769784607169754131983509902 | 2025-04-16T17:41:42 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -19,324.852172 | null | null | null | null | null | null | null | null | null | null | null | CO_8779434987499318519404245 | 8779434987499318519404245344452312299401248368654557480672144318594106627077538581116934020481796033452888468396251516960345168504026399429225407020792159 | 172554156648025632602521313629659163928773571949176373003945085859044008059779872776353524091043241338253333765421479061268889623736497093033887480379034 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.508114337921143,
-0.895716667175293,
-0.11999090760946274
],
[
-3.9985597133636475,
-0.6449596285820007,
0.3657448887825012
],
[
-4.102364540100098,
0.24515561759471893,
1.7840365171432495
],
[
-2.9660212993621826,
-0.28853654861450195,
-0.57429355382... | [
false,
false,
false
] | C11H17NO3 | C11H17NO3 | A17B11C3D | [
"C",
"H",
"N",
"O"
] | [
0.34375,
0.53125,
0.03125,
0.09375
] | [
6,
6,
6,
7,
6,
6,
8,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_032__ix_245"
] | null | data/MD/0961/MD_1215897596584857813850961.json | null | null | null | {"D3-energy-corrections": -0.050174875, "basis-set": "def2TZVPP", "dipole": [-0.012493939138948917, -0.3746964633464813, -0.10141205787658691], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 g... |
PO_1001497419486748646029616 | 10014974194867486460296167166687660330632460972744025982877979917551130662507003353220051520614987949642201885455374597843125919901724755421303961208670510 | 2025-04-16T16:47:36 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,535.952866 | null | null | null | null | null | null | null | null | null | null | null | CO_8938626644583139969490090 | 893862664458313996949009041460328678174788952433281440912791885800463017312602748366238907523291053404357730367098702100866456616113520095020311381677659 | 2171668606190795388081650358727250382542307504065930643005399079036726973394691501751114795493789802325718174590298275984496892137353920978744549225436943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.486918568611145,
2.3578479290008545,
0.28675198554992676
],
[
-0.11146735399961472,
1.144697904586792,
-0.33597081899642944
],
[
0.8155027031898499,
0.267508864402771,
-1.0553202629089355
],
[
1.6750648021697998,
-0.7311832308769226,
-0.240815237164497... | [
false,
false,
false
] | C7H12N2O2 | C7H12N2O2 | A12B7C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.30434782608695654,
0.5217391304347826,
0.08695652173913043,
0.08695652173913043
] | [
6,
7,
6,
6,
8,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_023__ix_3340"
] | null | data/MD/9240/MD_6531308511366780552689240.json | null | null | null | {"D3-energy-corrections": -0.037008998, "basis-set": "def2TZVPP", "dipole": [0.5434678196907043, -0.4670066237449646, -0.4046745300292969], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001409681021438836704359 | 10014096810214388367043594321513411175990691349212618189291611165951875158308096388602334746235346767065472177654394692607757031290138074007508764760387104 | 2025-04-16T21:17:22 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -41,169.972787 | null | null | null | null | null | null | null | null | null | null | null | CO_3591099163712924586142646 | 359109916371292458614264681668350052175820948675672237268767498069202529237368078729409732232681953784758399395468706826668263381527256282003727112574774 | 12499273898991892863990378273367388377213724536317118269445435240280645784336776042273288015278670785607287325882410358441411528381444674131074711585681519 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3105552196502686,
-2.0936460494995117,
-0.08079887181520462
],
[
-1.9124869108200073,
-0.1917528510093689,
-0.16056101024150848
],
[
-0.6254752278327942,
0.039290618151426315,
0.530777096748352
],
[
0.06757856160402298,
1.3613271713256836,
0.571358501... | [
false,
false,
false
] | C5H6Cl2S | C5Cl2H6S | A6B5C2D | [
"C",
"Cl",
"H",
"S"
] | [
0.35714285714285715,
0.14285714285714285,
0.42857142857142855,
0.07142857142857142
] | [
17,
6,
6,
6,
17,
6,
6,
16,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_014__ix_5334"
] | null | data/MD/7300/MD_3548625316161836801567300.json | null | null | null | {"D3-energy-corrections": -0.021829624, "basis-set": "def2TZVPP", "dipole": [-0.2251819521188736, 0.4046745300292969, 0.31881505250930786], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001487182357389190249396 | 10014871823573891902493961931370787461402794285370463439977747167600153664036704240207850897937216766194169522565073842986191368630213636008748769163585837 | 2025-04-16T20:18:47 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,520.782579 | null | null | null | null | null | null | null | null | null | null | null | CO_1069908317121119515411360 | 10699083171211195154113603009785642189703770140788645982369854552792748810636378789165216924676829069511224688629899302353108714882255988661412308939243965 | 2491049613146791786013215762601021940652689271559828816138883051243011816287203287834719974779673165754651905945630725751692240234906336184469286943886086 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9702011346817017,
2.7079715728759766,
0.02374911494553089
],
[
1.8158798217773438,
1.439253330230713,
0.23114752769470215
],
[
1.3120242357254028,
0.20372264087200165,
-0.4928750693798065
],
[
2.509354829788208,
-0.6011687517166138,
-0.4753507375717163... | [
false,
false,
false
] | C8H16N4 | C2H4N | A4B2C | [
"C",
"H",
"N"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
7,
6,
6,
7,
6,
6,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_028__ix_2046"
] | null | data/MD/1758/MD_2952074104522130727851758.json | null | null | null | {"D3-energy-corrections": -0.046108094, "basis-set": "def2TZVPP", "dipole": [0.6797475814819336, 0.03593132272362709, -0.06173942983150482], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001459009406973861998457 | 10014590094069738619984573472106677054710949071897305543761205049302707285907145844693163434871602493368981685713043595189405855010916711423180803545152345 | 2025-04-16T21:56:50 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,450.475016 | null | null | null | null | null | null | null | null | null | null | null | CO_8563535555137650821661330 | 8563535555137650821661330689351496649039644130177863173474990015745354497609600053243611099669309819988994864478350355748033947669032683420868697991575202 | 5651682937542685292968082712618695879570517318234963588447989841703179363813604827513038291559300152703853070549458564290017470697199999930018838830510329 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.338461399078369,
-0.8111270070075989,
0.09757521748542786
],
[
-2.0428664684295654,
-0.5625259876251221,
-0.19907279312610626
],
[
-1.3196972608566284,
0.7487539649009705,
0.18593011796474457
],
[
-0.35619571805000305,
1.1138126850128174,
-0.823814451... | [
false,
false,
false
] | C6H8O2 | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_2131"
] | null | data/MD/3564/MD_4704287949477665793373564.json | null | null | null | {"D3-energy-corrections": -0.020098665, "basis-set": "def2TZVPP", "dipole": [-0.5823149681091309, 0.08368981629610062, 0.5980051159858704], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001444679459517615977138 | 10014446794595176159771383140725029653200120740668703096978169208982973690454882576631778274565423996128667415747004383764710280468727977835666895684871096 | 2025-04-16T17:27:47 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,534.712975 | null | null | null | null | null | null | null | null | null | null | null | CO_7189635356505610073352183 | 718963535650561007335218396815248100640589076646702632644168712324229103496098870269713893342687498507064077437116100815143230332520420297468953707373798 | 3595528875966011765349430113561887778505497233147106731800987008774465737151446296503269631084455760720784877336876255341880130405147793272546422797599460 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.170557975769043,
-0.18416255712509155,
1.8735291957855225
],
[
-0.5448774099349976,
0.08006057143211365,
0.5090402960777283
],
[
-1.3360768556594849,
-0.9739524126052856,
-0.3549845218658447
],
[
-2.675733804702759,
-0.7549276947975159,
-0.55407333374... | [
false,
false,
false
] | C8H10N2O2 | C4H5NO | A5B4CD | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] | [
6,
6,
8,
6,
8,
6,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_022__ix_4401"
] | null | data/MD/3272/MD_1217003872672144921903272.json | null | null | null | {"D3-energy-corrections": -0.035716714, "basis-set": "def2TZVPP", "dipole": [0.32443493604660034, 0.5713926553726196, 0.7342372536659241], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7... |
PO_1001427008886180930672558 | 10014270088861809306725586146707144776275704738290287856690178020826393647391550081784560758835051113002727641493316564362238014286227219318806190189736698 | 2025-04-16T18:28:20 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -42,149.881701 | null | null | null | null | null | null | null | null | null | null | null | CO_5694492585447817057784448 | 5694492585447817057784448509068971081824754546892787148967060174572889802931514922332139163017493568776208977056573058340170935852641163446923357240351014 | 2761066073638135524513323037795543678341885805386262194230274104717609513591737971077445459848812749431396517823030456427566009471527614121193369520335940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1706935167312622,
1.6384519338607788,
-0.10446204245090485
],
[
0.8287256956100464,
-0.10548392683267593,
-0.0029162259306758642
],
[
2.3240864276885986,
-0.9860014915466309,
-0.33762985467910767
],
[
0.3051512837409973,
-0.47370636463165283,
1.3642021... | [
false,
false,
false
] | C4H4Cl2OS | C4Cl2H4OS | A4B4C2DE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.08333333333333333,
0.08333333333333333
] | [
17,
6,
17,
6,
8,
6,
16,
6,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_012__ix_3360"
] | null | data/MD/0070/MD_9030316524788265062950070.json | null | null | null | {"D3-energy-corrections": -0.021393981, "basis-set": "def2TZVPP", "dipole": [0.46129149198532104, -0.29384833574295044, 0.036285873502492905], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001422309658324010391570 | 1001422309658324010391570505664275547587597831322586906013124997000800273735801257488127235598206340639860991205218625283206408908701212745772938853010703 | 2025-04-16T20:58:52 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -44,256.349599 | null | null | null | null | null | null | null | null | null | null | null | CO_9611808874508905354076180 | 9611808874508905354076180515709312234995541721458353272368036401134391587474927827530551963056606537671578610250404996035364258272698988783465108562279061 | 3145841183502681267274939190077334808919999644484348842758438225418022819608757589265687185469179556938479421137782824647386385515053814301895178538004592 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6125705242156982,
-0.6145000457763672,
1.2155030965805054
],
[
-2.0203611850738525,
-0.6238917708396912,
-0.43085554242134094
],
[
-1.1875708103179932,
-1.7997348308563232,
-0.920234203338623
],
[
0.1444384902715683,
-1.3943971395492554,
-0.6764080524... | [
false,
false,
false
] | C6H6Cl2OS | C6Cl2H6OS | A6B6C2DE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.375,
0.125,
0.375,
0.0625,
0.0625
] | [
17,
6,
6,
8,
6,
6,
6,
16,
6,
17,
1,
1,
1,
1,
1,
1
] | 16 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_7907"
] | null | data/MD/2914/MD_3696288165119111810922914.json | null | null | null | {"D3-energy-corrections": -0.027644919, "basis-set": "def2TZVPP", "dipole": [-1.1270740032196045, -0.30374401807785034, -0.6134730577468872], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001425109550377161151242 | 10014251095503771611512424211432920117943480734542400661840189831472322623698587245114417825676831152354401232182432660435644112951896261794534493752422876 | 2025-04-16T18:04:50 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -30,514.585666 | null | null | null | null | null | null | null | null | null | null | null | CO_5513736300410528593014332 | 5513736300410528593014332627763381632204014876435959551525596961124640697436487301136519476909533470656279409445149605288874593893089145415189680707168395 | 12183165369463692154804421571186732581033135201466309723070778439118296947993874432473822940133818272485026956800468142642241627189770208811106781245088474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.15662352740764618,
-1.437982439994812,
1.5141828060150146
],
[
-0.21243953704833984,
-1.1049096584320068,
0.0992608517408371
],
[
-1.5752826929092407,
-0.5978060960769653,
-0.26980292797088623
],
[
-2.4033467769622803,
-1.2745323181152344,
-1.04679298... | [
false,
false,
false
] | C5H7NOS2 | C5H7NOS2 | A7B5C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3125,
0.4375,
0.0625,
0.0625,
0.125
] | [
7,
6,
6,
6,
8,
6,
16,
6,
16,
1,
1,
1,
1,
1,
1,
1
] | 16 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_6732"
] | null | data/MD/9844/MD_4988565244717338819989844.json | null | null | null | {"D3-energy-corrections": -0.027235072, "basis-set": "def2TZVPP", "dipole": [-0.5746577382087708, -0.08621400594711304, -0.05987671762704849], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001485671362057098410772 | 10014856713620570984107729814441206169475411214718624453552926279551874480909953676964989874507891942194898042232641947952434790834901649920071647827509292 | 2025-04-16T17:45:08 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,841.733 | null | null | null | null | null | null | null | null | null | null | null | CO_4690242945421059772755987 | 4690242945421059772755987851212121601009675024870381519274161604131849735050927863608487641731637434056237396423514592468582888406426745562299053603735863 | 5185788757628434430194937495480750366455555685160924858431459851954872381146729443596484409279649054031574031863260332745252702352069732383240344821650508 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5492026805877686,
-0.15613387525081635,
1.0535656213760376
],
[
-1.8211641311645508,
0.04463428258895874,
-0.26988252997398376
],
[
-0.8662723898887634,
1.2639092206954956,
-0.42269963026046753
],
[
0.4430983364582062,
0.6963186860084534,
-0.347215980... | [
false,
false,
false
] | C6H9N3 | C2H3N | A3B2C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
6,
6,
7,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_3829"
] | null | data/MD/6362/MD_1018045587262329377116362.json | null | null | null | {"D3-energy-corrections": -0.026896519, "basis-set": "def2TZVPP", "dipole": [-1.1033350229263306, 0.19950085878372192, 0.07294217497110367], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001478904051389181712999 | 10014789040513891817129999557819359906827970056895910713465540717951568001536054820631622742459710615857511579844416013881099935164481671486034162067966288 | 2025-04-16T18:06:12 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,247.776277 | null | null | null | null | null | null | null | null | null | null | null | CO_7785842234141388047635188 | 778584223414138804763518840347122027236455003549706748815687388522820618069672349725845493731140725039719325505002758822067596254008672645897416942517251 | 3025353160839910708212260150583864799023572726769142309818472803026581859433448444030491723441106681919873475763926719356630074777911302644796344015000331 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9958491325378418,
2.206912040710449,
-0.12712250649929047
],
[
-0.5209747552871704,
1.8178194761276245,
-0.0470762699842453
],
[
-0.1396797150373459,
0.530465304851532,
-0.07782857120037079
],
[
1.1727852821350098,
0.07845965772867203,
-0.106253966689... | [
false,
false,
false
] | C6H7F2N3 | C6F2H7N3 | A7B6C3D2 | [
"C",
"F",
"H",
"N"
] | [
0.3333333333333333,
0.1111111111111111,
0.3888888888888889,
0.16666666666666666
] | [
6,
6,
6,
7,
6,
7,
7,
6,
6,
9,
9,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_9602"
] | null | data/MD/3302/MD_1312571248719567159133302.json | null | null | null | {"D3-energy-corrections": -0.026678957, "basis-set": "def2TZVPP", "dipole": [-0.3719553053379059, 0.6488169431686401, -0.028231753036379814], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001423018544782470234664 | 10014230185447824702346649746393790280538506210331345450485052486513022107779259533829026482588285319046730217050640149758871896763644280359847857616324900 | 2025-04-16T15:44:09 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -17,882.104497 | null | null | null | null | null | null | null | null | null | null | null | CO_1054002103404020976670931 | 10540021034040209766709319727740173255944721336272572366995529658351230989456219726822025375822778780427725352596184204921057775644834131909978018476776796 | 1007092282919786149178780125621801217304108017608171004070737123799160174399771827535952723972540226534557419856088015951058372868685536778368545656136823 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.307292938232422,
1.0876866579055786,
-0.6507290601730347
],
[
-3.263354778289795,
0.925240159034729,
-0.07351469248533249
],
[
-2.4883921146392822,
1.993323564529419,
0.2276288866996765
],
[
-2.7465195655822754,
-0.4262034595012665,
0.4195274710655212... | [
false,
false,
false
] | C13H18O2 | C13H18O2 | A18B13C2 | [
"C",
"H",
"O"
] | [
0.3939393939393939,
0.5454545454545454,
0.06060606060606061
] | [
8,
6,
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
] | 33 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_033__ix_275"
] | null | data/MD/8391/MD_7886555776879938588718391.json | null | null | null | {"D3-energy-corrections": -0.054623367, "basis-set": "def2TZVPP", "dipole": [0.8677334785461426, -0.47124534845352173, 0.32688507437705994], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001531904399147484287318 | 10015319043991474842873185703396785909252928947812089953234390320523421724870540499431505718358520663821628806660401962463513812819773414573719411585254332 | 2025-04-16T16:26:45 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,336.904956 | null | null | null | null | null | null | null | null | null | null | null | CO_4391532079839977165197656 | 4391532079839977165197656400852627167264914006096427462920004884777218629605612261073667514892134600443627457734694706093872948586731957690383896164104664 | 4349050864191687838691039527249323167081229267479866243002223937594389721276197504613436413866631247026434146331110521462595068559469877831786684761414881 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.499191999435425,
0.023587144911289215,
0.2574337422847748
],
[
2.0820000171661377,
0.4195232689380646,
0.07334738224744797
],
[
1.1324857473373413,
-0.5710519552230835,
-0.37617620825767517
],
[
-0.2793589234352112,
-0.25649213790893555,
-0.28326359391... | [
false,
false,
false
] | C6H8N2 | C3H4N | A4B3C | [
"C",
"H",
"N"
] | [
0.375,
0.5,
0.125
] | [
6,
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_2360"
] | null | data/MD/7134/MD_8061172857469150642097134.json | null | null | null | {"D3-energy-corrections": -0.021510865, "basis-set": "def2TZVPP", "dipole": [-0.2688075602054596, 0.6691322326660156, 0.002555939368903637], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001547520539260900036828 | 10015475205392609000368287683966564674325695609823780234035065827191709334869743648178401329932816478536549984221695970608805467443976345851281729730876758 | 2025-04-16T16:46:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,148.936811 | null | null | null | null | null | null | null | null | null | null | null | CO_4973940855599473619229466 | 4973940855599473619229466373886477553069949460594219100450603684156383007187187036289917854998883290528867422465934365596033690582871621123894174945469112 | 10887196043244619859873593740419095306739424738795710817752032447000361501758906047317111722684426408624059585783231973121176084945968219655082294644158083 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9410450458526611,
0.9993069171905518,
0.5312207341194153
],
[
-1.0336905717849731,
-0.14122138917446136,
0.0760989636182785
],
[
-1.6224044561386108,
-1.2142153978347778,
-0.6194710731506348
],
[
0.03169550746679306,
-0.7960128784179688,
1.07111549377... | [
false,
false,
false
] | C5H9FO2 | C5FH9O2 | A9B5C2D | [
"C",
"F",
"H",
"O"
] | [
0.29411764705882354,
0.058823529411764705,
0.5294117647058824,
0.11764705882352941
] | [
6,
6,
8,
6,
6,
9,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_7375"
] | null | data/MD/5463/MD_9392782424678713157195463.json | null | null | null | {"D3-energy-corrections": -0.022936037, "basis-set": "def2TZVPP", "dipole": [-0.155277281999588, -0.04335571452975273, -0.2456347644329071], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001549183475922630446304 | 10015491834759226304463046852174100162355663742344935734087038984939485233218098733447410602830237584258921065713293126962436711506341185561410443249331830 | 2025-04-16T18:34:55 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,118.462918 | null | null | null | null | null | null | null | null | null | null | null | CO_1872981192753345646359622 | 1872981192753345646359622467097411323208404455547390912046191085014701585461578105153088847177626199610522554227461265913916824524302295939070634235912037 | 165685318445752624493830805524273126011728906704958831918618950254949017555863249922672970696379686362006905192342200349843624676078548381957951598021818 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5785998106002808,
-1.648797631263733,
-1.3803402185440063
],
[
0.05602290853857994,
-1.0352834463119507,
-1.3326064348220825
],
[
0.027186106890439987,
-0.3150515854358673,
-0.1292581409215927
],
[
1.0145227909088135,
-0.6001522541046143,
1.10050630569... | [
false,
false,
false
] | C10H13NO | C10H13NO | A13B10CD | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.52,
0.04,
0.04
] | [
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_025__ix_2708"
] | null | data/MD/9304/MD_8378984999098086816669304.json | null | null | null | {"D3-energy-corrections": -0.043377309, "basis-set": "def2TZVPP", "dipole": [0.4109717607498169, -0.15029241144657135, -0.027787242084741592], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001599018025193710770013 | 10015990180251937107700139176734366221413284206436493627007594764516123312021478118663097365509086597035958633882226327790812920816755787887322066707482887 | 2025-04-16T21:56:50 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,496.855658 | null | null | null | null | null | null | null | null | null | null | null | CO_5047110768238157255573927 | 5047110768238157255573927882597329816322796623778852240965970012141405519244683176744671359282163135739663288030630524749064394028053202438617905023707464 | 4372884643334368159850683387623442422302048904307945735153454985960206688476885516481556757316773410392105900729913131865324134665319663136023336422157939 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8680318593978882,
2.9552671909332275,
-0.7750781774520874
],
[
0.2714139223098755,
2.1697559356689453,
0.585223913192749
],
[
0.16638725996017456,
0.6557512283325195,
0.22619390487670898
],
[
-1.0379269123077393,
-0.026727624237537384,
0.05508542433381... | [
false,
false,
false
] | C7H10N2O2 | C7H10N2O2 | A10B7C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.47619047619047616,
0.09523809523809523,
0.09523809523809523
] | [
6,
6,
6,
6,
6,
6,
8,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_021__ix_4020"
] | null | data/MD/8547/MD_8541597415274921247508547.json | null | null | null | {"D3-energy-corrections": -0.029804212, "basis-set": "def2TZVPP", "dipole": [0.02543768100440502, 1.2390590906143188, 0.5248936414718628], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7... |
PO_1001596397582841906840418 | 10015963975828419068404188965161173197340350925168747833161534335465022094588544804380575074346859141627536486864029035050022876166085609659854416016488217 | 2025-04-17T18:16:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,335.411157 | null | null | null | null | null | null | null | null | null | null | null | CO_2356453356097405819134359 | 2356453356097405819134359615686719878570893155388302268794820895521934046537993958594646185182087170649545329249730887623266296302083873607942471479044329 | 11416329766318711662176886939307856878207505583369804955557729253970724274735178426468728378104468298109136518763877081256156567663291444009579596996703557 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.275979995727539,
-0.5478225946426392,
0.056232526898384094
],
[
-1.8324133157730103,
-0.09072976559400558,
-0.08528724312782288
],
[
-0.7009075880050659,
0.3146582841873169,
-0.07432183623313904
],
[
0.7417153716087341,
0.5369307398796082,
-0.03536232... | [
false,
false,
false
] | C6H4O | C6H4O | A6B4C | [
"C",
"H",
"O"
] | [
0.5454545454545454,
0.36363636363636365,
0.09090909090909091
] | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_011__ix_272"
] | null | data/MD/6901/MD_6769510412290867936006901.json | null | null | null | {"D3-energy-corrections": -0.011695499, "basis-set": "def2TZVPP", "dipole": [-0.44363275170326233, -0.701279878616333, 0.024289360269904137], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001541400037032490221542 | 10015414000370324902215423171492247589116256616622276062699692545730001931038376658786200339669690795712615124655514199000445988924849765350806336879709957 | 2025-04-16T16:29:44 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,691.879917 | null | null | null | null | null | null | null | null | null | null | null | CO_1234775162089417641900622 | 12347751620894176419006228961806549918903622768523147804330590191751041047146588197912995356603227306694286504872851650608215843084931757049587850107320118 | 1586275482518351746094470818991763601393212212439174614280480104974542225132074540366139281730995876436853321087084118649824243797596125466017184924526191 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.654778480529785,
-1.605439305305481,
0.09257762134075165
],
[
-2.6533162593841553,
-0.7582675218582153,
-0.653652012348175
],
[
-1.8299319744110107,
0.43040844798088074,
-0.008322793990373611
],
[
-1.1003427505493164,
-0.40127667784690857,
1.130611777... | [
false,
false,
false
] | C10H18N2O | C10H18N2O | A18B10C2D | [
"C",
"H",
"N",
"O"
] | [
0.3225806451612903,
0.5806451612903226,
0.06451612903225806,
0.03225806451612903
] | [
6,
6,
6,
7,
6,
6,
6,
6,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_031__ix_1637"
] | null | data/MD/6780/MD_7756620208529037261776780.json | null | null | null | {"D3-energy-corrections": -0.050647443, "basis-set": "def2TZVPP", "dipole": [-0.18609143793582916, 0.41277098655700684, -0.3534022569656372], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001593804975581878656881 | 10015938049755818786568813638463132026299937638931010142578441156141104237615574959187805656686060614646147248403406005945590465558430016894382308792354399 | 2025-04-17T17:45:49 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -18,223.41561 | null | null | null | null | null | null | null | null | null | null | null | CO_9786865098674929679270930 | 9786865098674929679270930136343007761576375602391205854157596517687741216167557306609077423020745357294188006589750597711965700223218343168103691795765732 | 10708470954050197981483148072491765728172956192693265229716013795523056238042432364161291239382907832927897629577887211584926588273077338745985561354313107 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9954007267951965,
-1.3526674509048462,
1.1666438579559326
],
[
1.9076344966888428,
-0.9924554824829102,
0.4254610538482666
],
[
2.8789212703704834,
-1.6212412118911743,
-0.24426451325416565
],
[
1.941080927848816,
0.5523189306259155,
0.1035776287317276... | [
false,
false,
false
] | C10H13NO3 | C10H13NO3 | A13B10C3D | [
"C",
"H",
"N",
"O"
] | [
0.37037037037037035,
0.48148148148148145,
0.037037037037037035,
0.1111111111111111
] | [
8,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_027__ix_102"
] | null | data/MD/9008/MD_9869111043319734980769008.json | null | null | null | {"D3-energy-corrections": -0.047882831, "basis-set": "def2TZVPP", "dipole": [0.363604873418808, 1.0534545183181763, -0.421772301197052], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n... |
PO_1001571763504208544689757 | 10015717635042085446897576714307749622259146081646076296912725349593266558522012682231901816187578656121998892621757042821737766063374269029924042661686962 | 2025-04-16T17:44:15 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,886.85763 | null | null | null | null | null | null | null | null | null | null | null | CO_2501156772760241488948548 | 250115677276024148894854827172212756928637299064225603232843043772098807353768802848813125538790677039133594915000815627124653016033286485196307350813677 | 11096455996904015496596827913938105211851946304365200627961107142068806566039133546152741238209789698232878077965590786169622321533595828415992792627704705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3233721256256104,
-0.6260611414909363,
1.0256823301315308
],
[
1.8504056930541992,
-0.0764833390712738,
-0.3417084515094757
],
[
1.1129257678985596,
1.2929309606552124,
-0.14138613641262054
],
[
-0.2293175905942917,
0.8253850936889648,
0.20075082778930... | [
false,
false,
false
] | C5H11N3O | C5H11N3O | A11B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.55,
0.15,
0.05
] | [
6,
6,
6,
7,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_020__ix_2535"
] | null | data/MD/3674/MD_1170413070221920292093674.json | null | null | null | {"D3-energy-corrections": -0.029342744, "basis-set": "def2TZVPP", "dipole": [0.25791704654693604, 0.33359506726264954, 0.011308575980365276], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001592998786100363718722 | 10015929987861003637187222120884845401627840332800130933009605318159614656622064724393789767632793744946921903734199417966067977625387274586531567492615787 | 2025-04-16T17:14:02 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -33,942.520051 | null | null | null | null | null | null | null | null | null | null | null | CO_1309175214111930041890099 | 13091752141119300418900999689894381228457413826580717513448899590068284833763324205910933452293863815109298495343597234980265856317276432099424084335342511 | 249873092878205096885654910109694397986907343482061531081656576534521319350987463094330897623947982683648847814835606731878057616449285408656018742851353 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2143661975860596,
1.4303685426712036,
-0.6807593107223511
],
[
0.7791708707809448,
1.0058388710021973,
-0.4589439630508423
],
[
-0.265757292509079,
2.009206533432007,
-0.7486720681190491
],
[
-0.0348455049097538,
1.555910348892212,
0.6166657209396362
... | [
false,
false,
false
] | C6H9ClFNS | C6ClFH9NS | A9B6CDEF | [
"C",
"Cl",
"F",
"H",
"N",
"S"
] | [
0.3157894736842105,
0.05263157894736842,
0.05263157894736842,
0.47368421052631576,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
7,
6,
6,
9,
6,
17,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_019__ix_7818"
] | null | data/MD/4606/MD_4498412663331193889204606.json | null | null | null | {"D3-energy-corrections": -0.033122614, "basis-set": "def2TZVPP", "dipole": [-0.04168350622057915, -0.18596972525119781, -0.18975865840911865], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 g... |
PO_1001641895323793265892720 | 10016418953237932658927200582049062358666395527116363331767188848154336897105902741250798395225250086186114963323917651328366421716797552060793200378207455 | 2025-04-16T21:37:22 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,577.605277 | null | null | null | null | null | null | null | null | null | null | null | CO_9471146491567660208655537 | 9471146491567660208655537651845638260776681490137077161498928482377628157700885538573506542990501140627970747051653327011533304086280873943900349946690611 | 8864836296786714328729288415823195648934835084900807317654268860220476387217459878322210747181059135969773339940017606565576137554220643155336439423455698 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.473616361618042,
-0.015906725078821182,
0.09989416599273682
],
[
-2.1025564670562744,
-0.6683268547058105,
0.11686597019433975
],
[
-0.8892641663551331,
0.3176115155220032,
-0.15606001019477844
],
[
-1.1431660652160645,
1.5313663482666016,
-0.64072489... | [
false,
false,
false
] | C8H14O | C8H14O | A14B8C | [
"C",
"H",
"O"
] | [
0.34782608695652173,
0.6086956521739131,
0.043478260869565216
] | [
6,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_023__ix_431"
] | null | data/MD/1176/MD_8389009785287720589051176.json | null | null | null | {"D3-energy-corrections": -0.031989304, "basis-set": "def2TZVPP", "dipole": [-0.11965817958116531, 0.5302753448486328, -0.15025007724761963], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001659513545306449001955 | 10016595135453064490019554589664508062957640522809479299826828837142836201975555505419103251417739591185253665701331362853742624391471913001974438390564478 | 2025-04-16T16:23:37 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,816.661609 | null | null | null | null | null | null | null | null | null | null | null | CO_3973622911199664380607446 | 3973622911199664380607446375388559886357730482936317802503401483339798399149295529920336171776028532372003952727590856645497674879661523520610185663855844 | 7168298545296286333047873118276556948105561524163129817454830366434689430179663125579073396483195106206029660352593934008845052161914417213610820977759729 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5979140400886536,
1.8307900428771973,
0.04886120185256004
],
[
0.7864208221435547,
0.3943566679954529,
-0.2719752788543701
],
[
1.905684232711792,
-0.2738886773586273,
0.4317505359649658
],
[
3.0551838874816895,
-0.5776969790458679,
-0.1411743015050888... | [
false,
false,
false
] | C4H9N3O | C4H9N3O | A9B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.23529411764705882,
0.5294117647058824,
0.17647058823529413,
0.058823529411764705
] | [
7,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_2863"
] | null | data/MD/2144/MD_1196340664551729282062144.json | null | null | null | {"D3-energy-corrections": -0.023183591, "basis-set": "def2TZVPP", "dipole": [-0.042392607778310776, 0.5425629615783691, 0.23851200938224792], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001657110102954930901398 | 10016571101029549309013980702285761820761807984617007788886977616105521579571269906868108202317890397017822083664256658284150361436251082437227383137755750 | 2025-04-16T16:26:57 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,338.790367 | null | null | null | null | null | null | null | null | null | null | null | CO_2108979524002257407155755 | 2108979524002257407155755564635649845124223497035216825387317309099289277523972248398918215068731862480437971644690688399593604564824129482556805614609049 | 11178158324964723951601890302491909570604442285798030272603133521658824570519522537441160197981152422498078204957799031288440841770401949449093808851945033 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7094054222106934,
-1.0256638526916504,
-0.03350244089961052
],
[
1.5833133459091187,
-0.35719045996665955,
-0.017145197838544846
],
[
0.3078819811344147,
-0.7543655633926392,
0.2796139419078827
],
[
-0.42127084732055664,
0.5317732691764832,
0.062119200... | [
false,
false,
false
] | C4H4N2O3 | C4H4N2O3 | A4B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.3076923076923077,
0.15384615384615385,
0.23076923076923078
] | [
8,
6,
6,
6,
7,
6,
8,
7,
8,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_013__ix_2216"
] | null | data/MD/8844/MD_3239992199602610923898844.json | null | null | null | {"D3-energy-corrections": -0.017627656, "basis-set": "def2TZVPP", "dipole": [-0.2796769142150879, -0.3055432438850403, -0.051722053438425064], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gr... |
PO_1001653094305476727830282 | 10016530943054767278302823521806694252756564493624137286380117711403154559302879782655659576294786122451797754190511641586461894594392587427777834361517713 | 2025-04-16T18:27:12 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,307.14368 | null | null | null | null | null | null | null | null | null | null | null | CO_6853644333905171265252299 | 6853644333905171265252299834667722115549063548324547119407965497202262695081943575870008812883860070968971174317419170783916772580402773358230727535273060 | 11864357059562754412380914135571782143505302842882337111172045833878064248378058759757103727635898924112685609602687018644169668211875221245293190908569637 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.120408058166504,
-1.0021007061004639,
-0.0331244133412838
],
[
3.4200780391693115,
0.3282786011695862,
0.25822678208351135
],
[
2.0923681259155273,
0.532400906085968,
-0.4774000346660614
],
[
0.9135361909866333,
0.33209118247032166,
0.27818089723587036... | [
false,
false,
false
] | C7H10OS | C7H10OS | A10B7CD | [
"C",
"H",
"O",
"S"
] | [
0.3684210526315789,
0.5263157894736842,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
6,
6,
6,
16,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_019__ix_7191"
] | null | data/MD/0243/MD_4033885668654983366340243.json | null | null | null | {"D3-energy-corrections": -0.0262202, "basis-set": "def2TZVPP", "dipole": [1.0858032703399658, 0.051917847245931625, -0.04800720885396004], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001631114192645756955040 | 10016311141926457569550403693657228361975585979396753135953508190906927078246785505707497963124901425509868844781287556523269106814780740766137954492956777 | 2025-04-16T21:27:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,957.379632 | null | null | null | null | null | null | null | null | null | null | null | CO_3211969447859155743987280 | 3211969447859155743987280230332653572324385787477421841451839899763752257227898384800160897644687161131906784535532769503612465709305102976225195511378155 | 7642522571068697799290724529726655373916001031884601128183085082075883701376147936668108859476804047220030932682072037045287315269015724516829073667803059 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4959232807159424,
0.7588874101638794,
-0.3431384861469269
],
[
-2.064361572265625,
-0.5943319797515869,
0.1723582148551941
],
[
-0.7624517679214478,
-0.9491859674453735,
-0.38432005047798157
],
[
0.19137442111968994,
-2.0942137241363525,
0.13196453452... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
8,
6,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_018__ix_3143"
] | null | data/MD/4019/MD_6101625009167107675394019.json | null | null | null | {"D3-energy-corrections": -0.025448607, "basis-set": "def2TZVPP", "dipole": [-0.2625526487827301, -0.025659937411546707, 0.0951148122549057], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gri... |
PO_1001613659534719796700243 | 10016136595347197967002437252791762771464738371053497733278305030630059078047732121307765263372913010197626264115480039854941649991170559508489130907260083 | 2025-04-16T20:17:40 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -21,588.827156 | null | null | null | null | null | null | null | null | null | null | null | CO_8511483060127193566907032 | 8511483060127193566907032498174765166735931424896888889203665651984098810208612594526217329970800788662911653181407807660523568165786781123772790864948226 | 2042094676067336385378638392166868331097458876379868668608030200701051323790309911982863957535078679079150054954089316294496833515926278801702290811257629 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.20825868844985962,
2.2877285480499268,
0.008233138360083103
],
[
-0.712670087814331,
1.4901342391967773,
0.038260914385318756
],
[
-0.49578213691711426,
0.13512742519378662,
-0.2901781499385834
],
[
0.8002475500106812,
-0.2974587380886078,
-0.586226165... | [
false,
false,
false
] | C4H5N3OS | C4H5N3OS | A5B4C3DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2857142857142857,
0.35714285714285715,
0.21428571428571427,
0.07142857142857142,
0.07142857142857142
] | [
8,
6,
7,
7,
6,
6,
7,
6,
16,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_014__ix_6737"
] | null | data/MD/0009/MD_6325970443037535885810009.json | null | null | null | {"D3-energy-corrections": -0.021332113, "basis-set": "def2TZVPP", "dipole": [-0.4502580761909485, -0.05073777958750725, 0.1714596152305603], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001652043604101431557024 | 10016520436041014315570242968005432567620816828047146870172369703423405970767592048633978727903194127500980857653528994175617841275283016746276947924877142 | 2025-04-16T21:43:25 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,020.684582 | null | null | null | null | null | null | null | null | null | null | null | CO_1070595550016895332442256 | 10705955500168953324422562447035944147124596720065190825048253335383283204934590025737622950767110502426751735502602444664918063428683105629511742135215268 | 6592379489173505357506024612982801027608636179695531919742513783209893452449210797796228839072124846716495836825003208811430213740716586771854830151844751 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4719754457473755,
1.944291114807129,
0.28729164600372314
],
[
1.8123550415039062,
1.4517204761505127,
0.2471374273300171
],
[
1.7861367464065552,
0.19205054640769958,
0.17262211441993713
],
[
0.5314570069313049,
-0.6398559212684631,
-0.2752332985401153... | [
false,
false,
false
] | C3H3F2NO2S | C3F2H3NO2S | A3B3C2D2EF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.25,
0.16666666666666666,
0.25,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
8,
7,
6,
6,
9,
9,
6,
16,
8,
1,
1,
1
] | 12 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_012__ix_3787"
] | null | data/MD/6968/MD_4768392257807832798866968.json | null | null | null | {"D3-energy-corrections": -0.01673326, "basis-set": "def2TZVPP", "dipole": [-0.16225187480449677, 0.5427904725074768, -0.24030593037605286], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1001675014073884106832964 | 10016750140738841068329647136580058234975887848468235200867394269362340759695816229765731346689865138233941771684201249372525649558263494688799600684175830 | 2025-04-16T21:51:00 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,963.629999 | null | null | null | null | null | null | null | null | null | null | null | CO_8574877561344858199450815 | 8574877561344858199450815912511712205775130259697247893058795844284044480076697502622669827432921048136434447019029049496554149872655604747116449415767316 | 12035768469292317289249258778182540568901898007257913957049441711216172588050461373706288750551442411733382979688641479238506141518810266497808390181033995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.330677032470703,
-1.047837495803833,
-0.42873942852020264
],
[
-2.4440596103668213,
0.028976522386074066,
-0.11711069941520691
],
[
-1.0957640409469604,
-0.6018275022506714,
-0.0567307248711586
],
[
0.07172956317663193,
0.030735716223716736,
0.1386306... | [
false,
false,
false
] | C7H7NO2 | C7H7NO2 | A7B7C2D | [
"C",
"H",
"N",
"O"
] | [
0.4117647058823529,
0.4117647058823529,
0.058823529411764705,
0.11764705882352941
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_017__ix_4933"
] | null | data/MD/8149/MD_9888928050830293846658149.json | null | null | null | {"D3-energy-corrections": -0.024730826, "basis-set": "def2TZVPP", "dipole": [-0.5899140238761902, -0.5148709416389465, 0.2618488371372223], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |
PO_1001652560278996199268557 | 10016525602789961992685574643223241752784851653203771400093408337230795657440291224689183957570057382037830030675073947170133796206897482390179333287171999 | 2025-04-16T21:09:01 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,945.183702 | null | null | null | null | null | null | null | null | null | null | null | CO_7132919632324173665676650 | 7132919632324173665676650942728976546281475075006459116049126482143731951172579066950021278254821433271445575838907853181240806713797507583475274991322644 | 12605658517810492481049541705869490762258743739780735982086136830450706316950298772268493830124209369703415903244299332688107000947265046612093073881637895 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6091362237930298,
-1.5317505598068237,
0.7731517553329468
],
[
1.6263765096664429,
-0.6096912026405334,
-0.44301456212997437
],
[
1.0161030292510986,
0.7017728686332703,
-0.12466900795698166
],
[
1.6640704870224,
1.8635826110839844,
-0.0198747012764215... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_019__ix_1993"
] | null | data/MD/9811/MD_1144363729996653039859811.json | null | null | null | {"D3-energy-corrections": -0.02561231, "basis-set": "def2TZVPP", "dipole": [-0.07315383851528168, 0.5346570014953613, 0.26169538497924805], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx... |