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_1000071002081471232124206 | 1000071002081471232124206449513194051459963837571600548806721968664036098827436606832833528116010603131455585089338856216335105710649991778002332378301875 | 2025-04-16T15:44:14 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,740.286026 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5804766566219830520504569 | 5804766566219830520504569300226677176809304116918425454520779611948896109991755280336910162951454275308135265936968914099261842666467198227088943402500347 | 3121434281367638824284573262648566228114998242374874029891630341523370385500602150287543686490085465746714427371300537024213064870425572826263045685551079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.8890113830566406,
-1.868822693824768,
-0.6120086908340454
],
[
-0.9381486773490906,
-1.1411337852478027,
0.36169058084487915
],
[
-1.4200619459152222,
0.6197882890701294,
0.6288884282112122
],
[
-0.013836112804710865,
1.2532745599746704,
-0.3076774477... | [
false,
false,
false
] | C6H9NOS | C6H9NOS | A9B6CDE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.05555555555555555,
0.05555555555555555
] | [
6,
6,
16,
6,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_018__ix_1496",
"COMP6v2-B973c-def2mTZVP__natoms_018__ix_1496"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5122/MD_4485864943471051215405122.json | null | {"dipole": [0.0859547108411789, -0.97819983959198, 0.2724853456020355], "force-corrections": [[0.001405459363013506, 0.0014005460543558002, 0.0005569995264522731], [0.001069388585165143, 0.000767816265579313, -0.0004576968203764409], [0.00283697247505188, -0.0028351261280477047, -0.0017745172372087836], [0.000153516768... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000078645397442427880553 | 10000786453974424278805531563981620610216837399931172600342042720175399856842255495297589964171309770877676432733858930354933825706890908490956334566651447 | 2025-04-17T18:26:41 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,783.142042 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7802118445193191627195561 | 7802118445193191627195561281970802087960571336007913460279904755586818112735912482440332380498472921075313335211403388193432055567287225150408310146145499 | 131034381032689828962326653014635683111976524102931609633547207010154429487356518156236016926680322191080275369524659037673216336095901878339786572535516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9881128072738647,
1.2256709337234497,
-0.10515060275793076
],
[
3.4101173877716064,
1.2543940544128418,
-0.11224597692489624
],
[
3.9887945652008057,
-0.4850817024707794,
-0.1629357784986496
],
[
2.510265350341797,
-1.060160756111145,
0.232263371348381... | [
false,
false,
false
] | C10H7N3S | C10H7N3S | A10B7C3D | [
"C",
"H",
"N",
"S"
] | [
0.47619047619047616,
0.3333333333333333,
0.14285714285714285,
0.047619047619047616
] | [
7,
6,
16,
6,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_021__ix_50",
"COMP6v2-B973c-def2mTZVP__natoms_021__ix_50"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7977/MD_1318918236344311076687977.json | null | {"dipole": [0.4568358063697815, 0.4469348192214966, 0.03965675085783005], "force-corrections": [[2.9842398362234235e-05, 0.0002918799000326544, -0.00020854717877227813], [0.0009891549125313759, 0.0007026380626484752, -0.00021862694120500237], [0.0002946124295704067, 4.7739900765009224e-05, -0.00012810953194275498], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000017929219703959382080 | 10000179292197039593820801120147871609667548548592305353123745125660912589381330519822266298259575004257235710413703035279967612668850782915799653861692811 | 2025-04-17T18:48:22 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -29,715.702195 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7264047061299223684237841 | 7264047061299223684237841094943829690516497687219302842059191544190183262003034669626464797115954455286807978233648541582905236309092889165794223630661504 | 2134306487380888111097958437116624884041764104711383393817828303346327999475419545887022765639272400586609291430324378705157818346798635319532438516281607 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.847592830657959,
-1.6811045408248901,
-0.1646479070186615
],
[
-1.356068730354309,
-0.5151522159576416,
1.0760868787765503
],
[
-0.4297139644622803,
0.6951113343238831,
0.6228956580162048
],
[
-1.5052815675735474,
1.79806387424469,
-0.4843851327896118... | [
false,
false,
false
] | C5H9FS2 | C5FH9S2 | A9B5C2D | [
"C",
"F",
"H",
"S"
] | [
0.29411764705882354,
0.058823529411764705,
0.5294117647058824,
0.11764705882352941
] | [
16,
6,
6,
16,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_1668",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_1668"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7742/MD_8730102631018846829767742.json | null | {"dipole": [0.12379107624292374, 0.016870256513357162, 0.6002594828605652], "force-corrections": [[0.002483716467395425, 0.004410504829138517, 0.0003637514600995928], [0.0006007162155583501, 0.0007817642763257027, -0.0009066007914952934], [-0.00013509012933354825, -0.0009469500510022044, -0.0004753750981763005], [0.004... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000017858052558638903126 | 10000178580525586389031260111678931750671357416683396705143252507818357515922477485762703049698175571314114309730722935310626974628065395769603395777255059 | 2025-04-16T21:09:01 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,569.581823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8833857578102413383395016 | 8833857578102413383395016938245316411042581477883155589762661632210598155778663058956103464268865100967703760152536883651758308794916318565702128760016476 | 10030687900295846735743444330788251308835608524269194532386369863397981288438070378425305303557814885427126579739356078018813672115766927560887410665378970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.135485887527466,
-0.5634942650794983,
0.33489012718200684
],
[
-1.6657224893569946,
-0.4741779863834381,
0.515039324760437
],
[
-0.9552901387214661,
-0.7865769267082214,
-0.7047380208969116
],
[
0.26620033383369446,
-1.58677339553833,
-0.6281112432479... | [
false,
false,
false
] | C9H16N2 | C9H16N2 | A16B9C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5925925925925926,
0.07407407407407407
] | [
6,
6,
7,
6,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_027__ix_1273",
"COMP6v2-B973c-def2mTZVP__natoms_027__ix_1273"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4434/MD_1153836430964542846454434.json | null | {"dipole": [-0.07728144526481628, 0.0214106235653162, -0.08167892694473267], "force-corrections": [[0.0019648135639727116, 0.0006576098967343569, -0.0004714067035820335], [0.0018574021523818374, 0.0007045089150778949, -0.0007385029457509518], [0.0006368438480421901, 0.0012505896156653762, 0.001040919916704297], [9.1375... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000093337663922652793520 | 10000933376639226527935209625431928144820214773696126832852694313637053163341453916938288400585878052002307009180049173999515226704635787892236115136672418 | 2025-04-16T17:24:18 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,562.559983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1820881843864431763799370 | 1820881843864431763799370296199199671255189114579937414719866078338853774598303404801208307885257545639639400613958227229944824708248972836243769866813723 | 10261746063190763878738234889161777208977278107096430681319253396375854666933784378139434579809294877731620062933764577934425866499370565793710893983537749 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4145485758781433,
1.500414490699768,
1.6515787839889526
],
[
-0.6474308371543884,
0.14797917008399963,
0.9764307141304016
],
[
-2.0496199131011963,
0.00047874797019176185,
0.3429749011993408
],
[
-1.8725465536117554,
-0.5194801092147827,
-0.9813138842... | [
false,
false,
false
] | C7H10O3 | C7H10O3 | A10B7C3 | [
"C",
"H",
"O"
] | [
0.35,
0.5,
0.15
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_6206",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_6206"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9205/MD_2414134914095177370419205.json | null | {"dipole": [-0.38480910658836365, 0.07993263751268387, 0.09024635702371597], "force-corrections": [[0.0002722646459005773, -0.0016423448687419295, -0.0021037303376942873], [0.0008284591604024172, -0.00018294909386895597, -0.001274683396331966], [0.002237701788544655, 0.0003606844402384013, -0.0002535092062316835], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000066071411556030108811 | 10000660714115560301088112835019947464841491629817997573276957552546997480960665357030021334096974706183611371503572645953973636242320432492622713927574495 | 2025-04-16T15:44:21 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,571.464938 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4913251689252148641889733 | 4913251689252148641889733574462859758935773270295385505353690848968120527321481816888098742433663393542123345033468926016567820731973476099616059058024785 | 9336099975293055466074436809244980635954922002187144286065840122583751334726758417596042139019902377235513105510164977599236531571662194848327118110932286 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.801480293273926,
1.5375173091888428,
-0.10103307664394379
],
[
5.361763000488281,
0.17905522882938385,
-0.47295883297920227
],
[
4.532645225524902,
-0.7210867404937744,
0.2758021950721741
],
[
3.0790553092956543,
-0.6436019539833069,
-0.049043793231248... | [
false,
false,
false
] | C9H14N2O | C9H14N2O | A14B9C2D | [
"C",
"H",
"N",
"O"
] | [
0.34615384615384615,
0.5384615384615384,
0.07692307692307693,
0.038461538461538464
] | [
6,
8,
6,
6,
6,
6,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_026__ix_3378",
"COMP6v2-B973c-def2mTZVP__natoms_026__ix_3378"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0942/MD_6387682276011163406840942.json | null | {"dipole": [-0.7466517686843872, -0.13992047309875488, 0.19803503155708313], "force-corrections": [[-0.00046643297537229955, -0.0016145792324095964, 5.932197018410079e-05], [-0.0006517782458104193, -0.00010961298539768904, 0.0002145489415852353], [-0.0007428134558722377, 0.0005098019610159099, -0.00010144563566427678],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000020101334742555615935 | 10000201013347425556159356737016538542290246346363273559446675438842494374235053097879176807814856946696006958985551835561289260135551985372517312350874375 | 2025-04-16T18:09:14 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,591.681837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6819507014008326779754830 | 6819507014008326779754830996837201032000242844061383339935315487816004834520163791205326518016474797648941946428602231583569578240944741511480770840797648 | 9982513299076757324586775485834329573394658540042786781005188676506460764982931282927287063913610640286768935395026447106663441691123211153173510193468497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.089202880859375,
-0.59910649061203,
-1.1932282447814941
],
[
-2.8071744441986084,
-0.3172949552536011,
-0.3504069149494171
],
[
-2.335995674133301,
-1.4521961212158203,
0.13271449506282806
],
[
-1.0342122316360474,
-1.493199110031128,
0.76025623083114... | [
false,
false,
false
] | C9H12N2O2 | C9H12N2O2 | A12B9C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.36,
0.48,
0.08,
0.08
] | [
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_025__ix_5410",
"COMP6v2-B973c-def2mTZVP__natoms_025__ix_5410"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6669/MD_1247912415322274481696669.json | null | {"dipole": [0.5228509902954102, -0.3383259177207947, 0.3451841175556183], "force-corrections": [[0.0013046222738921642, 0.0009882706217467785, 0.0007782474858686328], [0.0008970955386757851, 0.0001612400374142453, 0.00030446730670519173], [0.00027181298355571926, 0.0012327866861596704, -0.0002531104546505958], [0.00071... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000038999313088652703925 | 10000389993130886527039258408326211180816443752034465645801668897203168650292561582023042833682369898998668159380569622066724126028210358891154473969218730 | 2025-04-16T18:53:17 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -38,227.215248 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1359794281480282115491939 | 135979428148028211549193940305611371646851100291345170061392380312366207240156134976256974373283704190819004383630847489384516530505578846963588918019163 | 9674747345864554788514414689599645075050223265169163443709892397994126959245579810273225414552768589043909285955205886357750517333245191317625750712847672 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.310157060623169,
-0.24624401330947876,
-1.8927340507507324
],
[
-4.698428153991699,
-0.10272146761417389,
-0.6405785083770752
],
[
-3.915898084640503,
-0.4627944231033325,
0.7563427090644836
],
[
-4.510509490966797,
-1.0308513641357422,
1.668729662895... | [
false,
false,
false
] | C10H17N3O6S | C10H17N3O6S | A17B10C6D3E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2702702702702703,
0.4594594594594595,
0.08108108108108109,
0.16216216216216217,
0.02702702702702703
] | [
7,
6,
6,
8,
7,
6,
6,
8,
6,
16,
7,
6,
6,
8,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 37 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_037__ix_63",
"COMP6v2-B973c-def2mTZVP__natoms_037__ix_63"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6470/MD_2778249363169212697886470.json | null | {"dipole": [0.5391020774841309, -0.45367130637168884, -0.2362629920244217], "force-corrections": [[0.001349436934106052, 0.0012708492577075958, 0.0019225463038310409], [0.004957190714776516, -0.0002656751894392073, 0.0013204655842855573], [0.0018061284208670259, 0.0008217222639359534, -0.0013744472526013851], [0.000647... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000082877340423527605850 | 1000082877340423527605850201116147858638399695594757326716461358024443291711035319286706914156292858139619227283694170669986491660840174090950442581761570 | 2025-04-16T21:43:16 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,564.4053 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2755427648236667181969442 | 2755427648236667181969442629848785087988718599621686900970434250235274203757916064514339069908462104194678291376688689297766003570581658068268186149013058 | 6535478986331604530094100748297168161894647527325962800617536776573670265586181650907330006495303521104356256191944374280628113514006668656077952590768771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.680147647857666,
0.6288625001907349,
0.7196462750434875
],
[
-3.0829129219055176,
-0.20183633267879486,
-0.4306764006614685
],
[
-1.643470048904419,
-0.8862494826316833,
-0.20163515210151672
],
[
-0.35047614574432373,
0.018099118024110794,
-0.21606065... | [
false,
false,
false
] | C7H16O | C7H16O | A16B7C | [
"C",
"H",
"O"
] | [
0.2916666666666667,
0.6666666666666666,
0.041666666666666664
] | [
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_024__ix_1625",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_1625"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8492/MD_4318906281084229460988492.json | null | {"dipole": [0.24947132170200348, -0.016150573268532753, 0.11118071526288986], "force-corrections": [[0.001240806537680328, -0.0006008976488374174, -0.0006492365500889719], [0.001148983370512724, 0.00022224763233680278, 0.00040137191535905004], [0.0004507332341745496, 0.0008278884342871606, 0.00033626178628765047], [-9.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000039674348651567739146 | 10000396743486515677391467165285312143912227281873140798995051977632693259584257160555392061299586948490937293567365197598420622134281206037594846478796249 | 2025-04-17T17:56:16 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -34,129.946145 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8261799929425929546165175 | 8261799929425929546165175917519709597849171022501809166229395379704098501218756479970285151515055950296923853055445147796253607238513796130900346437153282 | 1502806573021890451874576688916629465825116744804547114861980213880202066064695602166101473334962253639874267171328166066189536947326114165358787608778523 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5462378859519958,
2.2421634197235107,
0.055827297270298004
],
[
0.3636307418346405,
0.8316563963890076,
0.514403760433197
],
[
0.021536706015467644,
-0.2882938086986542,
-0.47529932856559753
],
[
-1.0390923023223877,
-1.3220186233520508,
-0.15662093460... | [
false,
false,
false
] | C6H9Cl2F | C6Cl2FH9 | A9B6C2D | [
"C",
"Cl",
"F",
"H"
] | [
0.3333333333333333,
0.1111111111111111,
0.05555555555555555,
0.5
] | [
6,
6,
6,
6,
6,
17,
6,
9,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_018__ix_2008",
"COMP6v2-B973c-def2mTZVP__natoms_018__ix_2008"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6405/MD_1293227772086607540766405.json | null | {"dipole": [-0.2727922797203064, -0.09260649979114532, -0.24475103616714478], "force-corrections": [[-5.5829776101745665e-05, -0.002183895790949464, -0.00021811670740135014], [-0.0007604312850162387, -0.0010517064947634935, -0.0007963169482536614], [-0.000525051960721612, 0.0007891851710155606, 0.00045357344788499177],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000067354239501323508505 | 10000673542395013235085056316056226041811369175233871929376167793156772426107398431338362955910752315178635794674442815532150502363463358237987975494185451 | 2025-04-16T21:37:17 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,122.337487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4152787525569958138620849 | 4152787525569958138620849779701410777486251618596571781267187148260492024033302916880360242864457552880452465783957508478175458017807161307780923808953990 | 11006773148841997792375674378852721940917774934902579830254281223688501099114562527317362203905316405147044365875093634861640749464884658053897275824732768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1271135807037354,
-1.147230863571167,
-0.5170543789863586
],
[
-2.600101947784424,
-0.20418202877044678,
0.015614267438650131
],
[
-3.4991705417633057,
0.6764132380485535,
0.3814329504966736
],
[
-1.1081284284591675,
0.005548299290239811,
0.3417874872... | [
false,
false,
false
] | C8H15NO2 | C8H15NO2 | A15B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.5769230769230769,
0.038461538461538464,
0.07692307692307693
] | [
8,
6,
8,
6,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_026__ix_692",
"COMP6v2-B973c-def2mTZVP__natoms_026__ix_692"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1398/MD_3196354386542193974071398.json | null | {"dipole": [0.9686692953109741, 0.7022165656089783, 0.3322297930717468], "force-corrections": [[0.0015653350856155157, 0.0006884538452140987, 0.0004803205083590001], [0.0021262159571051598, 6.593597936443985e-05, -0.00024407006276305765], [0.001320524257607758, -0.00011696586443576962, -0.0001703560265013948], [0.00139... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000054812214621320009564 | 10000548122146213200095649851148387706765121376765355897450689183291363700995306393528401632028211400063849526648711004641551572279983645811240312088796940 | 2025-04-16T18:12:11 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,936.041304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1243574601039975736589814 | 12435746010399757365898149940611315711841231280047851387472725302232567774425073588457950859965265777408009702860494356138243089235965316291320752057128839 | 19757578665360477191143224905747256908286760537802921045773143968211736753188478315774032925115392173385885536643940575974757213542849133706882612301558 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6972227096557617,
-0.46353089809417725,
-0.03281606361269951
],
[
1.7163841724395752,
0.5385153293609619,
-0.280091255903244
],
[
0.4409598708152771,
0.30157679319381714,
0.6323084831237793
],
[
-0.6296929121017456,
1.4229904413223267,
0.52622044086456... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
8,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_4768",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_4768"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4952/MD_1443860885026032569684952.json | null | {"dipole": [-0.2324899286031723, -0.032433442771434784, -0.049510080367326736], "force-corrections": [[-0.001379946363158524, 0.0002272875135531649, 0.000183075710083358], [-0.0019541915971785784, -0.00032655996619723737, 0.0003165217931382358], [-0.0007471352000720799, -0.0003874711983371526, -0.0006838278495706618], ... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000098451670093374209738 | 10000984516700933742097383226495684021350761270445914995540553729602484551731414147591168622658016885866027298660600887206461477770176542327243843746160564 | 2025-04-17T17:35:57 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,049.965016 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1049870219758159108874145 | 10498702197581591088741459165249649952772362847209528123424938563504991350704802602079055495284931491311382785110774311311867160998901773610728038326421179 | 12829123583201322694252951053687415456269082328901871460698527521519973414230019472218960938885093926456991190904249437084134181989592685471388317723541304 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.5076191425323486,
0.48329663276672363,
-0.4778837561607361
],
[
2.0562245845794678,
0.2565278708934784,
-0.16152922809123993
],
[
1.2397764921188354,
1.2505944967269897,
-0.11302677541971207
],
[
-0.1140751838684082,
0.8230695724487305,
0.1989676356315... | [
false,
false,
false
] | C10H13N3 | C10H13N3 | A13B10C3 | [
"C",
"H",
"N"
] | [
0.38461538461538464,
0.5,
0.11538461538461539
] | [
6,
6,
7,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_026__ix_5041",
"COMP6v2-B973c-def2mTZVP__natoms_026__ix_5041"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9947/MD_1246516661648022893679947.json | null | {"dipole": [0.13665014505386353, -0.6392017602920532, -0.04867926985025406], "force-corrections": [[-0.001529496512375772, -0.0004767546197399497, 0.0004008050309494138], [-0.0017784724477678537, -0.0006485808407887816, 0.00016369477089028805], [-0.0013993895845487714, -0.002008879790082574, 0.00030642314231954515], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000075128512479992500812 | 10000751285124799925008125823672884988792023880055978556873372496423746175851098954523376871807761086535545635632763086457843403422814358252919359097611142 | 2025-04-16T17:15:37 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,216.487282 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8953597965674018389450160 | 8953597965674018389450160231276347737943843161898904457352034224480689037186434852300219724348300677787209969786523316102314730132563951161187072966100268 | 11617493542868423316901422896931140810617006196837941902104407804467944326611135387390692989054254899886236019959270458198112679834679095678377171925470513 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5288181900978088,
2.116833448410034,
-0.09464499354362488
],
[
-0.14215821027755737,
0.8472564220428467,
-0.33625078201293945
],
[
-1.3771610260009766,
0.902873694896698,
0.38982081413269043
],
[
-2.123157024383545,
-0.15052658319473267,
0.035082668066... | [
false,
false,
false
] | C4H4N4O | C4H4N4O | A4B4C4D | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.3076923076923077,
0.3076923076923077,
0.07692307692307693
] | [
6,
7,
8,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_013__ix_4689",
"COMP6v2-B973c-def2mTZVP__natoms_013__ix_4689"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8111/MD_4439360028625362821918111.json | null | {"dipole": [-0.48898348212242126, 0.9231016039848328, 0.03153383731842041], "force-corrections": [[-0.0002285857335664332, -0.0016967554111033678, 0.00011055406503146514], [0.00040974904550239444, -0.0005450281896628439, 0.00019080463971477002], [0.0008636910351924598, -0.00021392531925812364, -0.00021470578212756664],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000259571869074544525863 | 100025957186907454452586319035391799431566208472526014027674133715039512754373558626678442943917811785922452871708785834619399877835586639194743530932299 | 2025-04-16T17:11:48 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,318.720446 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9514159599189412817308819 | 9514159599189412817308819569936792786876002357882913298719849133527835771182059062162547077161084634017567412050253205907120541046482960721003508442884622 | 1711285117977924777010847107865283696818552156355317397280481467413861675120707573055008670484199951012009799633325480440930287469084344468239683027437170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2374043464660645,
-0.2841014564037323,
-0.3111230731010437
],
[
-1.914451003074646,
-0.7922990918159485,
-0.08848773688077927
],
[
-0.9387638568878174,
0.08172059804201126,
0.22187992930412292
],
[
-1.2408455610275269,
1.2691493034362793,
0.2166180908... | [
false,
false,
false
] | C4H6N2O2 | C2H3NO | A3B2CD | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
8,
7,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_014__ix_6529",
"COMP6v2-B973c-def2mTZVP__natoms_014__ix_6529"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4476/MD_1091308560728970682504476.json | null | {"dipole": [-0.5153524875640869, -0.2852756381034851, 0.09169630706310272], "force-corrections": [[0.0007770456140860915, 8.31531870062463e-05, 0.0001751766976667568], [0.0011675081914290786, 0.00037371405051089823, 0.00016690540360286832], [0.0008467099978588521, 2.28202115977183e-05, -0.00024102006864268333], [0.0009... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000255926347973098815383 | 10002559263479730988153832093516908766808167960020442452549078364220550543171104645727577616830135403317121329925096565937647018103375391996969643422147068 | 2025-04-16T16:45:20 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,950.352126 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2742875538109652648540817 | 2742875538109652648540817930194124839211902510669837266570835388321841996699350108103919002883946602087973983339488954966874533210663990095388865398305375 | 2935420242087576911455628180839866547938483164629129173581483331928688747720756462804522663148140571802670650133798489461968899868253028960216024083288291 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2402217388153076,
-0.5445354580879211,
-0.048733580857515335
],
[
-1.9220638275146484,
0.1751738339662552,
0.04454215615987778
],
[
-1.863593339920044,
1.6799395084381104,
0.07781217992305756
],
[
-0.8762593269348145,
-0.5681182146072388,
-0.058507718... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
6,
6,
6,
7,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_018__ix_8124",
"COMP6v2-B973c-def2mTZVP__natoms_018__ix_8124"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4895/MD_6977527428620563921004895.json | null | {"dipole": [-0.30784517526626587, 0.8394646644592285, 0.05923640727996826], "force-corrections": [[0.0011048187734559178, 0.0007409463869407773, 7.411467231577262e-05], [0.0007835670257918537, -9.047771891346201e-05, -2.5276844098698348e-05], [0.0003347462334204465, -0.0012626422103494406, -9.165690426016226e-05], [-0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000204723432670989571205 | 10002047234326709895712053419254053570225801800775121121466963839538195414146888903782852042715473507323079688303078893095991595164532874793226826388853027 | 2025-04-17T18:06:06 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -47,491.973736 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9964746930622835948139130 | 9964746930622835948139130774137317067930902234187227264525863800277575960009421955267007348332765009278614538985988990941818371482647912054092818552592289 | 5972807968835672359586463492806433756944353211360122731236460748497974120665494246570909546432196505089913376373353895517493675944533852868845692298859277 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.6374425888061523,
1.2039278745651245,
-0.5078911185264587
],
[
2.9644615650177,
-0.053086210042238235,
-1.0229047536849976
],
[
1.5190156698226929,
-0.028925878927111626,
-0.5620832443237305
],
[
1.101262092590332,
-0.7198726534843445,
0.37802377343177... | [
false,
false,
false
] | C17H25N7O4S | C17H25N7O4S | A25B17C7D4E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3148148148148148,
0.46296296296296297,
0.12962962962962962,
0.07407407407407407,
0.018518518518518517
] | [
7,
6,
6,
8,
6,
6,
16,
6,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 54 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_054__ix_27",
"COMP6v2-B973c-def2mTZVP__natoms_054__ix_27"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2350/MD_1269285030150215807172350.json | null | {"dipole": [0.33646321296691895, 2.4012389183044434, 1.6529836654663086], "force-corrections": [[-0.0015890642534941435, -0.0012348935706540942, 0.00025467516388744116], [-0.000652299786452204, -3.9234288124134764e-05, 0.0011370026040822268], [-0.0005208794609643519, 0.0004276616673450917, 0.0005153841921128333], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000212177407776900541559 | 10002121774077769005415595833189796663394387951600210457904140247518435765082416890945318097868814582216569452396811972732039498292944229117061754664876922 | 2025-04-16T18:46:38 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,761.093294 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1083921213953674346802869 | 10839212139536743468028698140100312428911069616810209102287350887162523327915471664361165410593382591471700768628967956978701231285024032640149559356895020 | 1014347957766496602369138045184183881453014061778884140386497353963770153978870634655485279783436562192193345702833690789954219248084102239201775487519133 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.29836106300354,
-0.37185466289520264,
-0.6489627957344055
],
[
-1.9496601819992065,
-0.5471000075340271,
0.4294256865978241
],
[
-1.3917235136032104,
0.7396936416625977,
1.2748668193817139
],
[
-0.3924141228199005,
1.3702142238616943,
0.34379830956459... | [
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-wB97MV-def2TZVPP__natoms_019__ix_2506",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_2506"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0151/MD_1139788950200859561300151.json | null | {"dipole": [0.6430436372756958, 0.11111192405223846, 0.5599042177200317], "force-corrections": [[0.003136191749945283, 0.0012138762976974249, 0.0017212895909324288], [-0.0032106335274875164, 0.008512141183018684, -0.0010672361822798848], [0.0009282513055950403, -0.0011305509833618999, -0.0024137815926223993], [0.000491... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000276670993932816248584 | 10002766709939328162485847163125793832712743684564301578679731509798592364496647509225378200547531369957966953353526187559920753147486209394002049204933037 | 2025-04-16T20:58:52 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,646.928521 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3623322811828445970069682 | 3623322811828445970069682171350159258353580088926889126591962912929320267187701716823131552753878504693982625293399488451475458502287377487018539356967579 | 8888853088070891547720968986063297434492940113435514892630416721071332404249795171561235479495302849435652956162201487911893028559140644356538095658768785 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.693812608718872,
0.2885291576385498,
1.6424068212509155
],
[
2.6108992099761963,
0.06502939760684967,
0.025469986721873283
],
[
3.5335183143615723,
-0.9979544878005981,
-0.4189111888408661
],
[
1.10164475440979,
-0.21202781796455383,
-0.512740015983581... | [
false,
false,
false
] | C10H16N2O | C10H16N2O | A16B10C2D | [
"C",
"H",
"N",
"O"
] | [
0.3448275862068966,
0.5517241379310345,
0.06896551724137931,
0.034482758620689655
] | [
6,
6,
6,
6,
8,
6,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_029__ix_2217",
"COMP6v2-B973c-def2mTZVP__natoms_029__ix_2216"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6657/MD_9739077086028509363206657.json | null | {"dipole": [0.051012951880693436, 0.4268842041492462, 0.04400660842657089], "force-corrections": [[-0.0016414113342761993, -0.0009625628590583801, -0.002146027749404311], [-0.0017667636275291443, 0.00023536225489806384, -0.0003028043720405549], [-0.00499926321208477, 0.00022570959117729217, 0.007996139116585255], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000218032120525682049990 | 10002180321205256820499904656964065748404085165685526585076278452784723893771804056252770517310471432985057472690302456508087628840802055675749731675923575 | 2025-04-16T21:28:46 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -45,780.646198 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1316930484145063901650082 | 13169304841450639016500827233409512407370690899160922549421830798498628400687218706470954991363795817859764670594577347265443246289308284662872631510517866 | 2566369825543283684426201584025697311618858634208273674487433350509898535532078244023693875875446437647978011401459837727464824015979190836658581820619567 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3831185102462769,
-1.0343494415283203,
-0.5458274483680725
],
[
-2.5929713249206543,
-1.6821614503860474,
-0.2669900357723236
],
[
-2.912766456604004,
-3.243926525115967,
-0.7280570864677429
],
[
-3.6951990127563477,
-0.9297885298728943,
0.30728343129... | [
false,
false,
false
] | C15H10Cl2N2O | C15Cl2H10N2O | A15B10C2D2E | [
"C",
"Cl",
"H",
"N",
"O"
] | [
0.5,
0.06666666666666667,
0.3333333333333333,
0.06666666666666667,
0.03333333333333333
] | [
6,
6,
17,
6,
6,
6,
6,
7,
6,
8,
6,
7,
6,
6,
6,
17,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_030__ix_155",
"COMP6v2-B973c-def2mTZVP__natoms_030__ix_155"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7784/MD_3188225376597104887517784.json | null | {"dipole": [-0.7698404788970947, -0.7073972225189209, 0.24843943119049072], "force-corrections": [[0.0003718451480381191, 0.0013538777129724622, 0.0005665047792717814], [0.000569770229049027, 0.0012298556976020336, 0.0003173173754476011], [0.00043560791527852416, 0.002437423914670944, 0.0007363525219261646], [0.0018081... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000293425263921415622635 | 10002934252639214156226357435895174517976845539402796078352496719332538850964541105770794794144641253981147728010835781285392686414488135237934612140027162 | 2025-04-16T16:29:37 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -45,318.901057 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3289634672569449552280693 | 3289634672569449552280693311328318765387814106477446142426374347244649330379906441865158672988623198565016967568877796020451093447707793118063204266797004 | 12007111687658417015959646745409923386862747210051689761779072297249068766584797679425621357286480691052113358029849323228821737093846748226663702471325697 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4234604835510254,
-1.2102515697479248,
0.2605132758617401
],
[
-3.4828174114227295,
-1.9580419063568115,
1.59511399269104
],
[
-2.2118589878082275,
-2.265486001968384,
2.060307741165161
],
[
-0.9202420115470886,
-1.9909629821777344,
1.3417468070983887... | [
false,
false,
false
] | C14H11Cl2NO2 | C14Cl2H11NO2 | A14B11C2D2E | [
"C",
"Cl",
"H",
"N",
"O"
] | [
0.4666666666666667,
0.06666666666666667,
0.36666666666666664,
0.03333333333333333,
0.06666666666666667
] | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
7,
6,
6,
17,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_030__ix_58",
"COMP6v2-B973c-def2mTZVP__natoms_030__ix_58"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2773/MD_6916712779605053726392773.json | null | {"dipole": [-0.14893771708011627, 0.12456367164850235, -0.18919244408607483], "force-corrections": [[0.0012934408150613308, 0.0009477323619648814, -0.0001602328266017139], [0.001735479454509914, 0.0008320363704115152, -0.0011686836369335651], [0.000261054839938879, 0.0008550247875973582, -0.001150687807239592], [3.7881... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000255855775594167210329 | 10002558557755941672103295003637339407358295387285429178896546189538069821686779018677170698483177182904882990945335609647316387800179096522292216217000909 | 2025-04-16T18:44:19 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,090.055734 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6223382400070954133138542 | 6223382400070954133138542334366639450525735312755372470709062423378090084652491601981884326363248477122706458133731822151861632983154108415068159599053229 | 10448725439229652953299708827671893767467663663854573350463134486973767940478407854668933726929390765728851626590207415926216716060679699186494315598036898 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0152971744537354,
-0.38646799325942993,
-0.9586475491523743
],
[
-2.013052225112915,
-0.6402490139007568,
0.10957121849060059
],
[
-2.0928146839141846,
-1.7034724950790405,
0.9065410494804382
],
[
-0.9407771229743958,
0.41843101382255554,
0.1839243471... | [
false,
false,
false
] | C8H11ClO2 | C8ClH11O2 | A11B8C2D | [
"C",
"Cl",
"H",
"O"
] | [
0.36363636363636365,
0.045454545454545456,
0.5,
0.09090909090909091
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_022__ix_1595",
"COMP6v2-B973c-def2mTZVP__natoms_022__ix_1595"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4694/MD_7971226935685459738134694.json | null | {"dipole": [-0.2539270222187042, -0.11476854979991913, 0.07051852345466614], "force-corrections": [[0.0019448770908638835, 0.00027429041801951826, 0.0009265165426768363], [0.0022721835412085056, 0.0008599361754022539, -0.00014702181215398014], [0.0016897236928343773, 0.0021269964054226875, -0.001319622853770852], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000250189466260164971515 | 10002501894662601649715152617599888096655217225228215018151028645718959826740834271171476689821187534275835809799310571827545242078034245643059124667749727 | 2025-04-16T21:21:56 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,175.970104 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5580785415633512376894311 | 5580785415633512376894311109527757676859253568821623865506618085761708903587023073555694784005394679532854341417039576963677876244429875342027635427764691 | 10666613889949364957070870831228943972431874579652043094814498296537722399197585271845233567522913946619705934415923394218641934476057882513009133751343002 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.11226393282413483,
2.8724091053009033,
0.2947973906993866
],
[
-0.5050513744354248,
1.3952306509017944,
0.13489824533462524
],
[
-1.4432462453842163,
0.9873800277709961,
1.0431712865829468
],
[
-1.7398059368133545,
-0.456805557012558,
0.63477486371994... | [
false,
false,
false
] | C11H15NO | C11H15NO | A15B11CD | [
"C",
"H",
"N",
"O"
] | [
0.39285714285714285,
0.5357142857142857,
0.03571428571428571,
0.03571428571428571
] | [
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_028__ix_3397",
"COMP6v2-B973c-def2mTZVP__natoms_028__ix_3396"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7589/MD_1314853178631632455507589.json | null | {"dipole": [-0.17123736441135406, 0.37960195541381836, -0.31642845273017883], "force-corrections": [[0.0006950489478185773, -0.0026620016433298588, 0.00019348615023773164], [1.122491426031047e-06, -0.000704728125128895, 5.081446943222545e-06], [0.001371285761706531, -0.0016626025317236781, -0.002426006132736802], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000263223071483101142357 | 10002632230714831011423579421284309898144556666536517518068293026400635740389290693738635542239115209788675609474260042856793881994637353928138995592768042 | 2025-04-16T21:56:50 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,036.176226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9528187542914394243803894 | 9528187542914394243803894821749148791118762673238775666702333607243849798605618704284666505277723610751993521158808247349223566564374401528092466996295094 | 2996254398446446258128862315966989747340760738753699079713117498234461547113114445710030846386191774325564675662852161974008479866954227088239772590815318 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8054509162902832,
-0.5923003554344177,
1.4181820154190063
],
[
1.2514320611953735,
-0.9563937783241272,
0.04996369034051895
],
[
0.03636137396097183,
-0.9044713973999023,
-0.9008164405822754
],
[
-0.9326319694519043,
0.019103938713669777,
-0.8474321961... | [
false,
false,
false
] | C9H15N3 | C3H5N | A5B3C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
6,
7,
7,
6,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_027__ix_2766",
"COMP6v2-B973c-def2mTZVP__natoms_027__ix_2766"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1162/MD_1337860713446737297331162.json | null | {"dipole": [0.46093693375587463, 0.4002505838871002, -0.06549131870269775], "force-corrections": [[0.007360967807471752, -0.004703390412032604, -0.0066837407648563385], [-0.0013600400416180491, 0.0018166862428188324, -4.311954398872331e-05], [0.0011391398729756474, 0.001493756310082972, 0.0009090328239835799], [0.00180... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000197160391542717621106 | 10001971603915427176211062143821324020611661910583755179176217879859001526375239419232398095436094962176363035397883028920242481395854507728517065980646277 | 2025-04-16T21:13:01 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,320.717284 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7998062381225560811226044 | 7998062381225560811226044706140134568435095606309647427431927965406450920853766983175819123260356681355370079723383946010961176364726783444779724526907829 | 12744489459356980556404217397145472956190391366669814351622961278151715091487810452156760371404893932927532336708509624421981391010586763141973733851713987 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2477877140045166,
2.3941330909729004,
0.07968457043170929
],
[
0.23142589628696442,
1.1715234518051147,
0.03411613032221794
],
[
1.5743123292922974,
1.0352507829666138,
-0.09136699140071869
],
[
1.8119990825653076,
-0.23613743484020233,
-0.13161194324... | [
false,
false,
false
] | C5H4N2O2 | C5H4N2O2 | A5B4C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.38461538461538464,
0.3076923076923077,
0.15384615384615385,
0.15384615384615385
] | [
8,
6,
7,
6,
7,
8,
6,
6,
6,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_013__ix_4573",
"COMP6v2-B973c-def2mTZVP__natoms_013__ix_4573"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7545/MD_8383226671462434291667545.json | null | {"dipole": [-0.3293457627296448, -0.593734622001648, -0.08265262097120285], "force-corrections": [[0.00011024793639080599, -0.0012414566008374095, -0.00010236781236017123], [-0.004624007269740105, 0.00439126743003726, 0.00040087493835017085], [0.00013814770500175655, 0.0002023867127718404, 3.7490081012947485e-05], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000150542525231131763582 | 10001505425252311317635821027217669846921353309956203158914927622423046007256350388936172167180145516383102073854340329247893738327651482239916109841062205 | 2025-04-16T16:51:35 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -36,983.555005 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1786803762008334602096955 | 1786803762008334602096955210926497970593888247022715376022070572813826175494537263382403657185921600929716659159964466693402451755830179179299746898363650 | 8756221479843284525056128898175453754538501371298354210896344248927840930351603359259251874521229762852390423873224696271267016245496195684421138279250655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.728158473968506,
-0.044378239661455154,
0.3352900445461273
],
[
-1.4890230894088745,
-0.28320151567459106,
-0.2180466204881668
],
[
-1.1916812658309937,
-2.1422464847564697,
-0.004862301051616669
],
[
-0.4140532612800598,
0.6063032150268555,
0.4835380... | [
false,
false,
false
] | C4H3Cl2FN2O | C4Cl2FH3N2O | A4B3C2D2EF | [
"C",
"Cl",
"F",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.15384615384615385,
0.07692307692307693,
0.23076923076923078,
0.15384615384615385,
0.07692307692307693
] | [
9,
6,
17,
6,
17,
6,
6,
7,
8,
7,
1,
1,
1
] | 13 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_013__ix_2425",
"COMP6v2-B973c-def2mTZVP__natoms_013__ix_2425"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2390/MD_8626661394471650804092390.json | null | {"dipole": [-0.012589192017912865, 0.2956264019012451, 0.3836502134799957], "force-corrections": [[0.001241175108589232, 0.0001880796771729365, -0.00016430138202849776], [0.0012191599234938622, 0.0005028289160691202, 0.00016549001156818122], [0.0018914302345365286, 0.003771801944822073, 0.00017474016931373626], [0.0005... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000131502712213113358237 | 10001315027122131133582375406486512000296589642282496275987184229858226459662110103223918473407714162969934448783573755349106611603442566542603048164098580 | 2025-04-16T16:07:26 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -18,261.352378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6012521763712902903250101 | 601252176371290290325010170391269554940818819920197063624860272764006325580696800583263098551650202781768934020164719198218569302079676349443311201797649 | 3508523631713455719470525214326415037247204121236048632710591929342397508303039888311150717490933872298677941822790178010375630672453532560378217334822757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9724364280700684,
1.4038668870925903,
-1.009882926940918
],
[
-0.8896061182022095,
0.6211696267127991,
0.2462233453989029
],
[
-1.3681695461273193,
-0.8471089601516724,
0.07666811347007751
],
[
-2.837273597717285,
-0.850188136100769,
0.089485518634319... | [
false,
false,
false
] | C5H12OS | C5H12OS | A12B5CD | [
"C",
"H",
"O",
"S"
] | [
0.2631578947368421,
0.631578947368421,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
8,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_93",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_93"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8062/MD_2549331877777540552238062.json | null | {"dipole": [0.13470806181430817, 0.2826244533061981, 0.4833953380584717], "force-corrections": [[0.0011532106436789036, -0.001592477085068822, 0.0014484486309811473], [0.0013068502303212881, -0.0006518954178318381, -0.0003077988512814045], [0.0018798613455146551, 0.0015465663745999336, -0.00020940322428941727], [0.0011... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000163241579562694067523 | 1000163241579562694067523383016944164394668269812201387296976424271661687229666101422006070138443842614170834394352436641874170124108031252127149616598520 | 2025-04-16T21:12:08 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,401.719994 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1072629584099536135376771 | 10726295840995361353767712429671936269746855426479436183258552409798289201017630644781901057300195424921462694747221746988850102414875185570058711457064421 | 1776451437579330878376260853202486273284084866241196444388770397134740847059195196868041050851666314199358058379586962629885496249288150413501459794352620 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.318605661392212,
-0.8226829171180725,
0.3458906412124634
],
[
-2.619994640350342,
0.3690343499183655,
-0.018961580470204353
],
[
-1.1114819049835205,
0.29438668489456177,
0.27490004897117615
],
[
-0.5319671034812927,
1.4236654043197632,
-0.26531288027... | [
false,
false,
false
] | C5H6N2O3 | C5H6N2O3 | A6B5C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.375,
0.125,
0.1875
] | [
8,
6,
6,
8,
6,
6,
7,
8,
6,
7,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_016__ix_8242",
"COMP6v2-B973c-def2mTZVP__natoms_016__ix_8242"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9461/MD_1433548142922568055909461.json | null | {"dipole": [-0.3382730185985565, 0.6114780306816101, 0.021209534257650375], "force-corrections": [[0.0010365282651036978, 0.0004777013382408768, -0.00010385502537246794], [0.001393669517710805, -0.00014132054639048874, -3.344797789850418e-07], [0.0005089591722935438, -1.4834272406005766e-06, -0.0001909709390019998], [1... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000198342679866913749958 | 10001983426798669137499584099053557725521145573826681941595242376301562912163379084689826248016479755283259181006780461561230419433478211646920658054719908 | 2025-04-16T17:41:26 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -21,169.301804 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8953468175022947554322863 | 8953468175022947554322863867358227067504138573567432095842216595512104415866793106845383101526659052027879548724310620765719991849209709152289442465087961 | 7802567770476482205555032344147697776645590662213168673804421604706574709521701354149693036848353587517574421562058653720469387642942373138386917539843246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.433969020843506,
-1.0605783462524414,
0.03306904435157776
],
[
-1.082398533821106,
-0.18828356266021729,
-0.0983998030424118
],
[
-0.9683107733726501,
1.2977478504180908,
-0.32937049865722656
],
[
-0.3297315239906311,
2.0961594581604004,
0.76085275411... | [
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-wB97MV-def2TZVPP__natoms_016__ix_3279",
"COMP6v2-B973c-def2mTZVP__natoms_016__ix_3279"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6973/MD_8942728025081581914036973.json | null | {"dipole": [0.11898083239793777, -0.1771853268146515, 0.2846088707447052], "force-corrections": [[0.003077603178098798, 0.002078869380056858, -4.8563819291302934e-05], [0.0005743131041526794, 0.00013324577594175935, 0.0003562417405191809], [-0.001408167416229844, 0.0005712838610634208, 0.0001329037477262318], [-0.00023... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000140169679627001269079 | 10001401696796270012690790261550664708197358560981966842229036685728944144498120421099271957946311529163288650635888320421738580327613108590993919278028877 | 2025-04-16T15:44:40 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -50,020.96366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8579641487573404448624166 | 8579641487573404448624166405877789448797039083970395013196727251666420341535239949558992953276914549322734036258565083580196060321228204242307091601804546 | 4832135177907061317327572942958465655956518198959426756392985507528008211976364298174789687332186275037988443356203387562053984161142931650738302522089871 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
8.776388168334961,
-1.7835466861724854,
1.4246695041656494
],
[
7.341019630432129,
-1.4278100728988647,
0.899789571762085
],
[
6.469674110412598,
-0.3567577302455902,
1.0577586889266968
],
[
5.2646002769470215,
-0.8746183514595032,
0.47045016288757324
... | [
false,
false,
false
] | C28H22F3N7O | C28F3H22N7O | A28B22C7D3E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.45901639344262296,
0.04918032786885246,
0.36065573770491804,
0.11475409836065574,
0.01639344262295082
] | [
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 61 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_061__ix_173",
"COMP6v2-B973c-def2mTZVP__natoms_061__ix_171"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9921/MD_9715205232404219136099921.json | null | {"dipole": [-1.3529703617095947, 0.14191550016403198, -0.07215898483991623], "force-corrections": [[-0.001226994558237493, 0.00020213727839291096, -0.00041405760566703975], [0.0026220721192657948, 0.000995725393295288, 0.0013091008877381682], [-0.00041439777123741806, 0.000814208819065243, 1.5198987057374325e-05], [-0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000166845994592841892448 | 10001668459945928418924485725083015807902438240032579450508870530781183270218181318282259602363671977554834944065922630671009594466151611302592322966696842 | 2025-04-16T16:07:10 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -24,419.14324 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5585321364150858373092989 | 5585321364150858373092989966157917662915834528329795548629207859866657239906928539411550136287166272798440979792903675022739247535764178197234261288348600 | 10284118613468708001349032917217621113704234963032597695201037489272169626012609898453211397932604829171026949272160751192686576224338873229796769301681653 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.431748390197754,
0.2660101652145386,
0.20659291744232178
],
[
-5.409494400024414,
1.0233242511749268,
-0.8932214379310608
],
[
-4.137589931488037,
1.102079153060913,
-1.4410624504089355
],
[
-3.304064989089966,
0.593317985534668,
-0.47648558020591736
... | [
false,
false,
false
] | C17H17N3O | C17H17N3O | A17B17C3D | [
"C",
"H",
"N",
"O"
] | [
0.4473684210526316,
0.4473684210526316,
0.07894736842105263,
0.02631578947368421
] | [
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 38 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_038__ix_390",
"COMP6v2-B973c-def2mTZVP__natoms_038__ix_390"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4133/MD_7737661070628428891504133.json | null | {"dipole": [0.5515113472938538, 1.3007456064224243, -0.4271329343318939], "force-corrections": [[-7.05865677446127e-05, -0.0007097358466126025, 0.0004968857392668724], [-0.007234122604131699, 0.0030429232865571976, -0.004287176765501499], [0.0009689443977549672, 0.0002819758665282279, -0.0010996806668117642], [0.006260... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000190111131471473646833 | 10001901111314714736468334284331420876421532427599447954903748768770548082869219863447980732361685612043736172641818716062548196828756163149405545864673101 | 2025-04-16T18:09:14 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,194.014989 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1282184753459711680679164 | 12821847534597116806791646078640476083579588696738222612576183899765138046980760287739934892965479062964840875106083621004580663804351680121628264062920668 | 1926455817753596942089973449266147317077873156720492748317091577763804368465456917465889261732631063264396865208856015999253790403639572452050310266535020 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.007172107696533,
-1.3886380195617676,
-0.7954639792442322
],
[
-1.9427564144134521,
-0.44435879588127136,
-0.16256548464298248
],
[
-1.0612930059432983,
0.03480791300535202,
-1.0983972549438477
],
[
0.18984147906303406,
0.8810957670211792,
-0.73482406... | [
false,
false,
false
] | C10H15NO2 | C10H15NO2 | A15B10C2D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.5357142857142857,
0.03571428571428571,
0.07142857142857142
] | [
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_028__ix_3456",
"COMP6v2-B973c-def2mTZVP__natoms_028__ix_3455"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0502/MD_3048988889208624937710502.json | null | {"dipole": [-0.7775347828865051, 0.387941837310791, -0.35697421431541443], "force-corrections": [[0.0013085755053907633, 0.0008431309252046049, 0.000738376344088465], [0.002384808612987399, 0.0008902660920284688, -1.279904790862929e-05], [0.0009446162730455399, 0.0003300162497907877, 0.0021755981724709272], [-0.0002550... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000169080424081252903523 | 10001690804240812529035236087949681600044845746459202289961909999151957676142653733647022562331175270901770359108855806417302805970422092055672196308517416 | 2025-04-16T21:13:40 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,364.617865 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8207243432590593688758812 | 8207243432590593688758812666901413858715173719556887691274369300466397677789559581302389569998873575388888396734226227731889862523309223562182113635027777 | 3513329549162685706846191433909855862897711081022469106774714484430048240562459465963780931192354395515629345200801906279236299612347293410077521352070945 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2111408710479736,
-0.9982169270515442,
-0.9883577227592468
],
[
-2.203091859817505,
-0.3686324954032898,
-0.27295663952827454
],
[
-2.0308949947357178,
-0.8206440806388855,
1.0017818212509155
],
[
-1.0127620697021484,
-0.0025529596023261547,
1.3276894... | [
false,
false,
false
] | C5H8N4O2 | C5H8N4O2 | A8B5C4D2 | [
"C",
"H",
"N",
"O"
] | [
0.2631578947368421,
0.42105263157894735,
0.21052631578947367,
0.10526315789473684
] | [
8,
6,
7,
6,
7,
6,
6,
8,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_9009",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_9009"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4882/MD_7671352785802155752674882.json | null | {"dipole": [0.4143955707550049, 0.31157058477401733, 0.5674715042114258], "force-corrections": [[0.0041504292748868465, 0.0016567122656852007, -0.0034173682797700167], [-0.0015757569344714284, -0.0004370252136141062, -0.0029869703575968742], [0.0005503836437128484, 0.0005635644192807376, -0.0004335613630246371], [0.003... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000131593852691701006787 | 10001315938526917010067877729231355895174540110409145445797900335619634782336885846034286578625486083122780638334252712428872581563880620063352218932280443 | 2025-04-17T18:16:17 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,984.80366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4149871120804122498346341 | 41498711208041224983463417064718015828475797406636478453634491795793806294772806018305960135371095357061171382245525963613776025125736581129675706689952 | 1496473774106155870476968677997486936654949489281954953731547351127561800017784738311399064140198181684315607095836602734666285919371138083035153818507326 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3050763607025146,
0.5990214347839355,
-0.205099418759346
],
[
1.014639139175415,
-0.16447246074676514,
0.1460181176662445
],
[
1.139270544052124,
-1.112916111946106,
1.2579457759857178
],
[
0.4457271993160248,
-0.9323375225067139,
-1.050437092781067
... | [
false,
false,
false
] | C6H11NO2 | C6H11NO2 | A11B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.55,
0.05,
0.1
] | [
6,
6,
7,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_5104",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_5104"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4228/MD_5987732138721110258384228.json | null | {"dipole": [0.3862855136394501, 0.07999613881111145, 0.1288764923810959], "force-corrections": [[-0.0021220946218818426, -0.0008808175334706903, 0.0003438905405346304], [-0.0004744302714243531, 0.0002919611579272896, -0.0001565232960274443], [-0.0009149949182756245, 0.0013839317252859473, -0.0017355947056785226], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000129773896134721037202 | 10001297738961347210372027993018703028607961661783343325723297534379894341607032896335675578778252233112520796665363107501152752941699347001501599955836818 | 2025-04-16T21:43:25 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,614.340704 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6113258968915048157992050 | 611325896891504815799205066292179008456428291282573907681279821799754385422284510218732228046057273639458415047637374558293857698754189267969729685578705 | 12228811126993147131541370164360485336227242498023646440845391831183081067785931427225293506067964394905066279310241823745672570000133972115210354703719259 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2985414266586304,
2.139995574951172,
-0.5417028665542603
],
[
-1.4928147792816162,
0.683466911315918,
-0.9293434023857117
],
[
-0.2063533067703247,
-0.27721351385116577,
-0.8599401712417603
],
[
0.6165604591369629,
-0.1154676303267479,
0.3781531453132... | [
false,
false,
false
] | C9H12O2 | C9H12O2 | A12B9C2 | [
"C",
"H",
"O"
] | [
0.391304347826087,
0.5217391304347826,
0.08695652173913043
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_023__ix_5037",
"COMP6v2-B973c-def2mTZVP__natoms_023__ix_5037"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4001/MD_2411319986284767273114001.json | null | {"dipole": [-0.15535666048526764, -0.31668776273727417, -0.15758450329303741], "force-corrections": [[-0.0007341736345551908, -0.004771427717059851, -0.0017434559995308518], [0.0012789089232683182, -0.0003832231159321964, 0.0019016233272850513], [0.0002078442194033414, 0.0007915378664620221, 0.0012988963862881064], [0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000115459917062651689178 | 10001154599170626516891788371758408990260858539857658181144757219686909827630900475264704736000373509888319856474729604974191051757917773053289510870150190 | 2025-04-16T17:04:26 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,915.774583 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7747771454088309001484662 | 7747771454088309001484662577090196148013144905937818368254175091830835698205298366162201450933827059760124403083001319936671726723877795414240974438024758 | 8326810308599094995466514088669255324164337116386320672621451710850343262324100233743899231694186515110635062524602801269783145488830021850644324855962063 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.05141019821167,
1.011918306350708,
-0.09346523880958557
],
[
2.7946910858154297,
-0.3800852298736572,
-0.4383428692817688
],
[
1.6994712352752686,
-0.9765497446060181,
0.47623637318611145
],
[
0.40419167280197144,
-0.2521240711212158,
0.381819099187850... | [
false,
false,
false
] | C5H9NO2 | C5H9NO2 | A9B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.11764705882352941
] | [
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_6837",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_6837"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4519/MD_1713171908899830911834519.json | null | {"dipole": [0.5837860703468323, -0.783085823059082, -0.33355802297592163], "force-corrections": [[-0.0012045239564031363, -0.0010197910014539957, 0.00028865982312709093], [-0.001062509953044355, 0.00012076230632374063, 0.0003869118227157742], [-0.0004932971787638962, 0.0007803828921169043, -0.0005204675253480673], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000100353146489623596223 | 10001003531464896235962236192421721161288356425535048235411198587774572872313353401338259852687518980650391236343228213792238978775107176917869220459078666 | 2025-04-16T17:54:05 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,798.903378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2074999485568426714116934 | 2074999485568426714116934822165095990679792975250260687954467238934499805292036010293561204846051114176962630057721907355928159374740245404271758899857181 | 10903316376687069744497876250829273407960602401070559626187053342561225876024913689806550361014875245598920197182623437740617694500907803753447989558900276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.870962381362915,
1.3709864616394043,
0.23940949141979218
],
[
2.838480234146118,
-0.16791261732578278,
-0.15763863921165466
],
[
1.7838757038116455,
-0.8595513105392456,
-0.235467329621315
],
[
0.5367448925971985,
-0.15109427273273468,
-0.0879587456583... | [
false,
false,
false
] | C5H9N3 | C5H9N3 | A9B5C3 | [
"C",
"H",
"N"
] | [
0.29411764705882354,
0.5294117647058824,
0.17647058823529413
] | [
6,
6,
7,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_7116",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_7116"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9939/MD_5611430757503022439699939.json | null | {"dipole": [-0.30272799730300903, -0.050023384392261505, 0.11925071477890015], "force-corrections": [[-0.0007683038129471242, -0.000824384915176779, -0.00017957405361812562], [-0.001025403500534594, 0.00019196493667550385, 0.0001891681458801031], [9.28493172978051e-05, 0.0008830870501697063, 0.0002080312988255173], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000153445077840775916049 | 10001534450778407759160493816269323926921550661515720161263842681618163871443821770292553711766633390966449166917903337909299401302379976728553976186880231 | 2025-04-16T18:11:21 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -42,726.218963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1003237411474937050073999 | 10032374114749370500739997450467736918367994775141611417823117926147982386278784299841161342775394093141922807606646659693214796406046393104179795662891647 | 12265006512831388596381498542754729837261021839364757516649765447604182631621828052483732383896009706583187212372307833177112602116895438886935765495115186 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.214911937713623,
3.5960400104522705,
-0.6132614016532898
],
[
-6.957037925720215,
2.6290552616119385,
-0.6948322653770447
],
[
-8.255633354187012,
2.825526237487793,
-1.088658094406128
],
[
-6.668179512023926,
1.2282251119613647,
-0.14333735406398773
... | [
false,
false,
false
] | C19H19N7O6 | C19H19N7O6 | A19B19C7D6 | [
"C",
"H",
"N",
"O"
] | [
0.37254901960784315,
0.37254901960784315,
0.13725490196078433,
0.11764705882352941
] | [
8,
6,
8,
6,
6,
6,
6,
8,
8,
7,
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
7,
6,
6,
7,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 51 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_051__ix_328",
"COMP6v2-B973c-def2mTZVP__natoms_051__ix_328"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4327/MD_2529062174852080432144327.json | null | {"dipole": [0.870823860168457, -0.36911889910697937, 2.239600896835327], "force-corrections": [[-2.988586129504256e-05, -0.001599196926690638, 0.0003676990745589137], [0.0008749008411541581, -0.001211595255881548, 0.000572782417293638], [0.0007781775784678757, -0.0005695660947822034, 0.0004290921788197011], [0.00116120... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000114683677809474687039 | 10001146836778094746870391788168204647380472663605702968077056901571331223912281633128618928735767026157508670627442323789167758738137926224829841271836887 | 2025-04-16T16:57:14 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,771.832982 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1254832656437331134729884 | 12548326564373311347298849826530106199392759832045766302325904198832735977609912211868074410402109183749118958448589342665246617412757656566499700776364135 | 7950741889310582223179761998220359335323313741400208838927467245569163093588325065730410597590346630726464464873356048525359534671118687741536522028497564 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.618398666381836,
1.603577733039856,
0.024101849645376205
],
[
-1.8414340019226074,
0.325784832239151,
-0.004240312613546848
],
[
-2.421414375305176,
-1.1827449798583984,
0.2734169661998749
],
[
-0.5905583500862122,
0.6233561038970947,
-0.3174017369747... | [
false,
false,
false
] | C6H11NOS | C6H11NOS | A11B6CDE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3,
0.55,
0.05,
0.05,
0.05
] | [
6,
6,
16,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_915",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_915"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1439/MD_6810116065756334573121439.json | null | {"dipole": [0.22408656775951385, 0.30298730731010437, 0.0781969279050827], "force-corrections": [[0.0007802656618878245, -0.001111360965296626, 1.1763483598770108e-05], [0.0011985619785264134, -4.3879208533326164e-05, -0.00010968102287733927], [0.0024515155237168074, 0.0027425489388406277, -0.0007234457298181951], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000125894959461418018238 | 10001258949594614180182389731838821352485356248267487878497734800663809499888964718231554083167131113702264365196630055568083961773107038775568768704119169 | 2025-04-16T16:26:45 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -47,978.414427 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2003800820060912898427142 | 2003800820060912898427142649338081304564374354653800633912301663989778326900487457373338378830140917985209824564900092004037044578763920317223489093644628 | 11484465648494622089470551462645653700995141740669058389509736934174481991980322609377233264990987119823649879386486990877950458425877710596155990474373246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.284381866455078,
0.39138031005859375,
0.2722410261631012
],
[
4.576338291168213,
1.77066171169281,
0.18455089628696442
],
[
2.8895764350891113,
2.510514259338379,
-0.5542669892311096
],
[
1.9928749799728394,
1.0565022230148315,
-0.16419333219528198
]... | [
false,
false,
false
] | C13H11N3O4S2 | C13H11N3O4S2 | A13B11C4D3E2 | [
"C",
"H",
"N",
"O",
"S"
] | [
0.3939393939393939,
0.3333333333333333,
0.09090909090909091,
0.12121212121212122,
0.06060606060606061
] | [
6,
6,
16,
6,
6,
6,
8,
6,
7,
6,
16,
8,
8,
6,
8,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 33 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_033__ix_43",
"COMP6v2-B973c-def2mTZVP__natoms_033__ix_43"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8366/MD_8070823009514583246478366.json | null | {"dipole": [-0.2189270555973053, 1.044871211051941, -0.13697294890880585], "force-corrections": [[-0.00036167280632071197, -0.00018904909666161984, -0.00022836464631836861], [0.00026508182054385543, 0.0003776654484681785, -2.7820402465295047e-05], [-0.0017768396064639091, 0.0024173646233975887, -0.000612982374150306], ... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000136353524246772671171 | 10001363535242467726711716803621462048754275378221601732032253581725897750097767650508277902133156384185587667727654136223673505772722294897675523764563321 | 2025-04-16T20:48:59 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,447.0678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1230796635375665801443567 | 12307966353756658014435676153045480705894607564817123596054725370405834593482378289302080256471902305504480536603921205299017603212605560048657625737305962 | 5302176382606900959188620382635033538465451543524222768865304089549425279195995270479629905323472351591844831833771119203527244652578513887215846231929091 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5495450496673584,
1.8042837381362915,
-0.208639457821846
],
[
0.5736440420150757,
0.8375241160392761,
-0.05806687846779823
],
[
1.0405577421188354,
-0.5523836016654968,
-0.0400054007768631
],
[
2.4320242404937744,
-0.916875958442688,
0.1882648766040802... | [
false,
false,
false
] | C4H4FN3O | C4FH4N3O | A4B4C3DE | [
"C",
"F",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.07692307692307693,
0.3076923076923077,
0.23076923076923078,
0.07692307692307693
] | [
7,
6,
6,
9,
6,
7,
6,
7,
8,
1,
1,
1,
1
] | 13 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_013__ix_28",
"COMP6v2-B973c-def2mTZVP__natoms_013__ix_28"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9380/MD_1083082170667720265049380.json | null | {"dipole": [0.8140587210655212, -0.505478024482727, 0.03887356072664261], "force-corrections": [[-0.001252093818038702, -0.0009169960976578295, -0.00026039156364277005], [-0.00011916927905986086, -0.0005834536859765649, 4.517366687650792e-05], [-0.0007258172845467925, 0.0005770305288024247, 2.1480404029716738e-05], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000165494370578708540175 | 10001654943705787085401754332615479567174387845675969543715439069382026654896426413193184599222328994687344062750020996059465415279708093933965223544854807 | 2025-04-16T20:28:34 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -17,203.984913 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1019818251599902873530286 | 10198182515999028735302869141290167829195667216958882513466170864414325277877503245252191692904269270947222112150638438548083142477133317289264041361804292 | 12226691107099106911690622805275648911968401700360935913398599782093037473435744430518130072934193131300548712471811393669752640417858317049966323349862114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.570404052734375,
-0.6591005921363831,
-0.2724677324295044
],
[
-2.2426536083221436,
-0.30115991830825806,
0.19363903999328613
],
[
-1.4465253353118896,
-1.4339423179626465,
-0.07962457835674286
],
[
-0.35667091608047485,
-0.5600653290748596,
-0.597258... | [
false,
false,
false
] | C9H15NO3 | C9H15NO3 | A15B9C3D | [
"C",
"H",
"N",
"O"
] | [
0.32142857142857145,
0.5357142857142857,
0.03571428571428571,
0.10714285714285714
] | [
6,
6,
7,
6,
6,
8,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_028__ix_2580",
"COMP6v2-B973c-def2mTZVP__natoms_028__ix_2580"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/3176/MD_1091890832267930637153176.json | null | {"dipole": [-0.0359683632850647, -0.3260595202445984, 0.038386717438697815], "force-corrections": [[0.0025230622850358486, -4.885483213001862e-05, -0.0004802090406883508], [0.001977461390197277, 0.0005760799976997077, -0.00033684191294014454], [0.0011789391282945871, 0.0017247912473976612, 0.0002429438172839582], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000177145037875767606216 | 10001771450378757676062161452884768511937363961877605478198232221844524301021750293562576483185033785577663854768716342643242117297262670571324455514049498 | 2025-04-17T18:06:06 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,377.202582 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6888053594574283938556184 | 6888053594574283938556184935573836485176248504311339755155494846249688998676574107494454210059742559904951752654785523847798909625950735555395126473405758 | 11965121311394480033233636764708102007041572241254418034649568777731137977550447185459545517307520465948477143316570120601156970975130696645778507030074310 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4342703819274902,
-0.28309234976768494,
0.1829201728105545
],
[
1.9468529224395752,
-0.056323789060115814,
-0.006816898938268423
],
[
1.4111124277114868,
1.2354950904846191,
-0.09527485817670822
],
[
0.027135340496897697,
1.117038607597351,
-0.19571989... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
6,
7,
6,
6,
6,
6,
7,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_8499",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_8499"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2984/MD_5211262663333332429722984.json | null | {"dipole": [0.7592886090278625, -0.029157817363739014, 0.06139017269015312], "force-corrections": [[-0.0012556937290355563, 0.0001691598299657926, -0.0001561869285069406], [0.0008722362690605223, -0.00021850221673958004, 7.684341835556552e-05], [0.0020767434034496546, 0.0033483540173619986, -3.571185516193509e-05], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000123810569840809829672 | 10001238105698408098296729710871471180265118953109738632352037940270784557927324747312484448545995608955831579903158437301549754784252317607895395033086499 | 2025-04-16T15:44:29 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,020.653461 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1586461343955636731847397 | 1586461343955636731847397811512466826227918944568114988452815875183176619766552907470956625154118473076123062869598759947263044264018944391226921236972980 | 4936861951363145360201134360117356183188834208956896574002362427290209627129298803115169459950153798863668381624573316494872781662079157391757471696242867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9564461708068848,
-1.5657589435577393,
0.45276567339897156
],
[
0.9483790397644043,
-0.9444495439529419,
-0.517704963684082
],
[
-0.3122684061527252,
-1.5936169624328613,
-0.27017128467559814
],
[
-1.3134119510650635,
-0.6876748204231262,
-0.1226017102... | [
false,
false,
false
] | C7H11NO2 | C7H11NO2 | A11B7C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5238095238095238,
0.047619047619047616,
0.09523809523809523
] | [
6,
6,
8,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_021__ix_6367",
"COMP6v2-B973c-def2mTZVP__natoms_021__ix_6367"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0768/MD_4315020977316204996710768.json | null | {"dipole": [0.536165177822113, 0.34152746200561523, -0.35054999589920044], "force-corrections": [[-0.0013149363221600652, 0.001625790842808783, -0.0005704562063328922], [-0.00011937147792195901, 0.0012238199124112725, 0.0004232227511238307], [0.00038741639582440257, 0.001302420743741095, 0.0003718734660651535], [0.0003... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000103471318690188798289 | 10001034713186901887982896972610757874755390475916512750818020441231941344750490707175793028163971706907224497490260450977428123857386512962824928611270286 | 2025-04-16T18:49:39 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -32,299.929301 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4540283920205251197100993 | 4540283920205251197100993862164955416751058559579996832147985836407771052980821233264196032279959588465977825247107260520104220559161388934301914608377308 | 4026534172496818921405247574444480155982163131619710452874155883008846210316191764023188797534361538578371888086265044409553200470158751989202079696968132 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8216475248336792,
2.2658231258392334,
-0.26383545994758606
],
[
0.9890260100364685,
1.275972843170166,
0.5377440452575684
],
[
-0.6105616092681885,
1.2816554307937622,
0.8567140102386475
],
[
-0.6991269588470459,
-0.13191302120685577,
0.349631935358047... | [
false,
false,
false
] | C7H12ClNS | C7ClH12NS | A12B7CDE | [
"C",
"Cl",
"H",
"N",
"S"
] | [
0.3181818181818182,
0.045454545454545456,
0.5454545454545454,
0.045454545454545456,
0.045454545454545456
] | [
6,
6,
6,
6,
6,
6,
17,
7,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_022__ix_1093",
"COMP6v2-B973c-def2mTZVP__natoms_022__ix_1093"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4117/MD_1103164516958960578104117.json | null | {"dipole": [-0.5842888355255127, 0.2832118272781372, 0.19913043081760406], "force-corrections": [[-0.0012232454027980566, -0.002331700176000595, 0.0004935787874273956], [-0.0006063664914108813, -0.001610501203685999, -0.0007269908674061298], [0.00046680524246767163, -0.001737015787512064, -0.0012126554502174258], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000380569534017657815811 | 10003805695340176578158115539056576744364876145471392449239933777870857410427651825452740388025006772168086899285937812710013042736946953189196328822582273 | 2025-04-16T18:44:30 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -56,912.293812 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1111141865878391462004740 | 11111418658783914620047405820046606500181013898396668954626767502156814773554987051657561386709323752567253676751759838462815582333113680716660347033530199 | 7925634663561433242244304103086847214916836246082679933371650198105329145676782421663094362849377828498065515739283676647611567503248099402260532194580591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.393132209777832,
0.374718576669693,
1.787361741065979
],
[
3.8587629795074463,
-0.3847716748714447,
0.5999476313591003
],
[
2.66787052154541,
0.3834974467754364,
0.05209202319383621
],
[
2.173283815383911,
0.1274082511663437,
-1.1207958459854126
],
... | [
false,
false,
false
] | C11H21N3O4S3 | C11H21N3O4S3 | A21B11C4D3E3 | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2619047619047619,
0.5,
0.07142857142857142,
0.09523809523809523,
0.07142857142857142
] | [
7,
6,
6,
8,
6,
16,
7,
6,
6,
8,
6,
16,
7,
6,
6,
8,
6,
6,
16,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 42 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_042__ix_6",
"COMP6v2-B973c-def2mTZVP__natoms_042__ix_6"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4979/MD_5881957991334210147234979.json | null | {"dipole": [0.24093565344810486, 0.4764895439147949, 0.6833459734916687], "force-corrections": [[-0.0015987225342541933, -0.0005923731368966401, -0.0010827186051756144], [-0.0018429664196446538, -3.3293021260760725e-05, -7.874636503402144e-05], [-0.0024208701215684414, -0.0003069938684348017, 4.965985135640949e-05], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000313839129267530520366 | 10003138391292675305203665034142393339501277697514986555513639551679018173422872029945150781441645639762445054674312141989906014587456704682454307632269769 | 2025-04-16T21:57:13 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -34,440.967651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1299263693657581555176332 | 12992636936575815551763320067457903629089143378368479890235420806096014093765694601789337922354115464787029629881507415476402467285098494035846588930056456 | 6671005403217137661087866855632872145547813533943727053849126513615487237912482657512612651718188833487925039912676164882420019017116649172166254526649257 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.945806503295898,
0.5908498167991638,
1.1316555738449097
],
[
-6.160303115844727,
1.3619507551193237,
1.5293933153152466
],
[
-7.265449047088623,
1.2535903453826904,
0.7275213003158569
],
[
-8.221951484680176,
2.2285478115081787,
0.560945987701416
],... | [
false,
false,
false
] | C22H22FN3O2 | C22FH22N3O2 | A22B22C3D2E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.44,
0.02,
0.44,
0.06,
0.04
] | [
6,
6,
6,
9,
6,
6,
6,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 50 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_050__ix_117",
"COMP6v2-B973c-def2mTZVP__natoms_050__ix_117"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7126/MD_6037721237776299915247126.json | null | {"dipole": [-0.21220646798610687, 1.0261540412902832, 0.0399530865252018], "force-corrections": [[0.00010698060941649601, -0.0006690143491141498, -0.0013059735065326095], [0.00043423977331258357, -0.0012781964614987373, -0.0022769493516534567], [0.001097736181691289, -0.0007096696645021439, -0.0003839600831270218], [0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000372807862669877294541 | 10003728078626698772945414770661861526034857525563241099200246333911836025884701643796513811899803830350533171537864169022362014480622483432913505089357255 | 2025-04-16T21:12:08 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,407.14731 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1220195261745705497304964 | 12201952617457054973049644734744192763035506043382419046366780037142324005202792169747233567995492979646750793877856606788009184360904506438070651011681590 | 9564146420040841738923356011689369789515865614545761284747706745749433679696708376882521313648821221284578664567662527091504392783527907079644282259426464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.15588116645813,
-1.045776128768921,
0.41107675433158875
],
[
-1.890376091003418,
-0.31154608726501465,
-0.2097192406654358
],
[
-1.3348352909088135,
0.7848393321037292,
0.6579932570457458
],
[
-0.027854429557919502,
1.1468449831008911,
0.1686905175447... | [
false,
false,
false
] | C6H14N4 | C3H7N2 | A7B3C2 | [
"C",
"H",
"N"
] | [
0.25,
0.5833333333333334,
0.16666666666666666
] | [
6,
6,
6,
7,
6,
7,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_024__ix_2598",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_2598"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4421/MD_9009927480182639693304421.json | null | {"dipole": [-0.8446294665336609, 0.4988420903682709, 0.06647558510303497], "force-corrections": [[0.0019486923702061176, 0.000772839121054858, -0.0003279583470430225], [0.0014275804860517383, 0.000605561479460448, 0.00014477493823505938], [0.0009268245194107294, -0.0009220303618349135, -0.0010081995278596878], [1.18239... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000394098250171577826612 | 10003940982501715778266127696722267730486969108252462732022938239541260538994384066049092670033853509910399678072433878084065167943616751167395340070166694 | 2025-04-16T20:48:22 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,698.817636 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8008520850388124341867952 | 8008520850388124341867952563779769459939961072148169920567891910832422829555344109999925015757355293992331008408787001423023241952845002778568351946115084 | 391614616691970151165041534215917485237080483454981279167115955387954874508530235683618091061024005324201414500218825623743384208831442897294546282513888 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.81792950630188,
-1.4439796209335327,
-0.8095181584358215
],
[
-1.293983817100525,
-1.2269914150238037,
-0.7456517219543457
],
[
-0.8796820640563965,
-0.04533698037266731,
0.27526921033859253
],
[
-0.9561923146247864,
-0.36753010749816895,
1.8292415142... | [
false,
false,
false
] | C10H18O | C10H18O | A18B10C | [
"C",
"H",
"O"
] | [
0.3448275862068966,
0.6206896551724138,
0.034482758620689655
] | [
6,
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
] | 29 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_029__ix_648",
"COMP6v2-B973c-def2mTZVP__natoms_029__ix_648"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1169/MD_1331541734734457848601169.json | null | {"dipole": [-0.4869726002216339, 0.09119359403848648, -0.0032491651363670826], "force-corrections": [[0.0020506198052316904, 0.0019387089414522052, 0.0018492178060114384], [0.0006291262106969953, 0.0010562738170847297, 0.0011739087058231235], [0.0006538909510709345, -0.0004433425492607057, -0.00018969915981870145], [0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000375088741457415596096 | 10003750887414574155960967729786617666004432099178049225293365814737912116906804111758809873935280616095513087551318631854616314253834615683525293187548604 | 2025-04-16T18:31:06 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,455.672719 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9937300063646600006751935 | 993730006364660000675193574819561746341217074929216775912170068346507314157977164527328086021081698985591218830786666885179150298763593373608744404323296 | 12711938356337851773561975175523563361251674342610920608133723022026800820614266135862900356856821523637304062688874699216623941193886376974628594040811163 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.898545742034912,
-0.2968232035636902,
0.43853360414505005
],
[
-2.033200740814209,
0.1395416408777237,
-0.6118196249008179
],
[
-0.8022463917732239,
0.5255913138389587,
-0.07650335878133774
],
[
-0.33099061250686646,
1.756421685218811,
-0.084299355745... | [
false,
false,
false
] | C6H10N2O2 | C3H5NO | A5B3CD | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.5,
0.1,
0.1
] | [
6,
8,
6,
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_6783",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_6783"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1749/MD_4149418690657985563191749.json | null | {"dipole": [-0.43042972683906555, -0.13123133778572083, -0.0791759118437767], "force-corrections": [[0.0012848577462136745, -9.402282739756629e-05, -0.00026647833874449134], [0.0010568710276857018, -8.408103894907981e-05, 0.0004394383868202567], [0.001154384226538241, -7.83665309427306e-05, 0.0001440511696273461], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000354091270054950412722 | 10003540912700549504127224816035397768097216345546568698999250653034821759384577253716774757420521333570218148502669730549767967052783623965626207445990713 | 2025-04-16T20:05:02 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -21,672.359489 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8730323562233428914096745 | 8730323562233428914096745038228169735698587873628561795959977148414908519423587649593426417640128932817129359619745988915120352194864242084467589688642001 | 2300895187717443221042401246193466525737634770237019447257312234238054164520031837475184243297038868925624495217784241905353528339683588366558140134198881 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.8041815757751465,
-0.5443434715270996,
-0.045347247272729874
],
[
-2.9493279457092285,
0.5881965756416321,
-0.04677380248904228
],
[
-1.716391921043396,
0.2998286783695221,
-0.04131138697266579
],
[
-1.0725905895233154,
-1.0610387325286865,
0.10261245... | [
false,
false,
false
] | C6H9N3S | C6H9N3S | A9B6C3D | [
"C",
"H",
"N",
"S"
] | [
0.3157894736842105,
0.47368421052631576,
0.15789473684210525,
0.05263157894736842
] | [
7,
7,
6,
6,
6,
6,
16,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_2372",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_2372"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5237/MD_9452576868353552581235237.json | null | {"dipole": [-0.09150580316781998, -0.018140289932489395, -0.12073241174221039], "force-corrections": [[0.0007664178847335279, -0.0002819154178723693, 8.441551472060382e-05], [0.0017993669025599957, -0.0006276522180996835, 0.00014499980898108333], [-0.0006056332495063543, 0.0006790903280489147, -0.00030756075284443796],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000384247315829471115748 | 10003842473158294711157481178072893729755737276531832571952584154244157340832770107697354675955724170773870429599691989158767990660559262388990213931807490 | 2025-04-16T20:15:40 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -27,453.696354 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3333511825792365208101988 | 3333511825792365208101988011267521599784536547908332710917396156079059503921650138483358647262547306113702446475601400482625554041269919802041750981771746 | 7430413795238355781422942277770010609927426017611239230623488499048498959382401657589869925983713303740343109120880583936915830841486491644879816411180030 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7777330875396729,
1.7374235391616821,
0.04741693660616875
],
[
1.7007012367248535,
0.24113014340400696,
-0.07022444158792496
],
[
3.097109317779541,
-0.6861644983291626,
0.09201821684837341
],
[
0.49059396982192993,
-0.3414052426815033,
-0.159657597541... | [
false,
false,
false
] | C4H9NS2 | C4H9NS2 | A9B4C2D | [
"C",
"H",
"N",
"S"
] | [
0.25,
0.5625,
0.0625,
0.125
] | [
6,
6,
16,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_016__ix_407",
"COMP6v2-B973c-def2mTZVP__natoms_016__ix_407"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5062/MD_6828277319823082667875062.json | null | {"dipole": [-0.7647497653961182, 0.26313474774360657, 0.11773725599050522], "force-corrections": [[-0.0008650383679196239, -0.001403747359290719, -0.0001261442230315879], [-0.001321087358519435, 0.00022638232621829957, 1.4318379726319108e-05], [-0.0027691731229424477, 0.0019044106593355536, -0.0001517517666798085], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000399668371571837983934 | 10003996683715718379839343293360574241949586959390204495092999880094956771780527144550752934923810175495962629808991285766970176460549858896434242237482479 | 2025-04-16T18:01:58 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -31,738.843112 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148783736054775357251590 | 11487837360547753572515901859453591951468589215477817254943141016267590884380729259751347192906051003019218636922454043388973504642930134807751645178560789 | 4895886810662144452116687220705607232494503781219533771160873860477296895821288178834933945707035113269711000549960734804100540976887210976815854829994144 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2660056352615356,
2.4402058124542236,
-0.19857221841812134
],
[
-0.8846067190170288,
0.877691388130188,
-0.4882010221481323
],
[
-2.049651622772217,
-0.35584110021591187,
0.30270135402679443
],
[
-0.4903124272823334,
-1.1972216367721558,
0.26940155029... | [
false,
false,
false
] | C6H7ClOS | C6ClH7OS | A7B6CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.375,
0.0625,
0.4375,
0.0625,
0.0625
] | [
6,
6,
16,
6,
8,
6,
17,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_016__ix_2213",
"COMP6v2-B973c-def2mTZVP__natoms_016__ix_2213"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5759/MD_7839601299091142898125759.json | null | {"dipole": [-0.10622759163379669, 0.7844511270523071, 0.10947147011756897], "force-corrections": [[0.0009848445188254118, -0.0023046224378049374, 0.0003167655668221414], [0.001028058584779501, 0.00032833818113431334, 0.0003698155633173883], [0.0042898147366940975, 0.0023098038509488106, -0.0004205563454888761], [0.0007... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000369344827628023658602 | 10003693448276280236586024594968767945824333925123808032804109449728679453640780988540796077641216127775725238684136953780799937891544422787084800666476183 | 2025-04-16T18:16:44 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,340.747913 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7876839489094406083795266 | 7876839489094406083795266604551227888296479523664903720324971893406286905866501614534456990199396234743944751695010821001299732644078762531276220721630918 | 9281175785420449182525276648539323538499190110854058611433977931808285706028430895271406251496289738065761125275359611459317796888664286456237827036685073 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.0045278072357178,
2.0127506256103516,
-0.2827613055706024
],
[
0.9877082109451294,
0.8854808807373047,
-0.3193846046924591
],
[
-0.36530953645706177,
1.383888602256775,
-0.09941398352384567
],
[
-1.5057966709136963,
0.532116174697876,
-0.02863514609634... | [
false,
false,
false
] | C6H10N4 | C3H5N2 | A5B3C2 | [
"C",
"H",
"N"
] | [
0.3,
0.5,
0.2
] | [
6,
6,
7,
6,
7,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_6991",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_6991"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7182/MD_3595902286124817695617182.json | null | {"dipole": [0.9485445618629456, 0.5328260660171509, 0.12456367164850235], "force-corrections": [[-0.0010503155644983053, -0.002000408247113228, 0.000548376701772213], [-0.0009788352763280272, -0.001352428225800395, 0.0005358177004382014], [0.0007624608115293086, -0.0016268378822132945, 0.00018038663256447762], [0.00217... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000323588578343861358357 | 10003235885783438613583570665569042459224823622241070712048186185732814258908549467304682165333559206843842076127444404485458132032121902503960392032984685 | 2025-04-16T17:18:49 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,376.094543 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7824199393568663203540472 | 7824199393568663203540472769117645672125133333522816599605059759822177051682347465479753735202051218559897407546659218175165198320671207140557150648917344 | 4475313024938629198883804284822563310580042221945430748423148852850360329602871040586797541388949476573999296554419253958830328214711902751243315141053526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.6876275539398193,
-0.6723037362098694,
0.8012123107910156
],
[
-3.0896425247192383,
-0.013203154318034649,
-0.44409844279289246
],
[
-1.991960883140564,
0.9029588103294373,
-0.10988599807024002
],
[
-0.8039992451667786,
0.48485100269317627,
-0.1398210... | [
false,
false,
false
] | C6H12N4 | C3H6N2 | A6B3C2 | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
6,
7,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_022__ix_3504",
"COMP6v2-B973c-def2mTZVP__natoms_022__ix_3504"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0094/MD_5421280412576741854770094.json | null | {"dipole": [-0.14844028651714325, -0.14409571886062622, 0.0023548509925603867], "force-corrections": [[0.0013036357704550028, 0.0004036112513858825, -0.0006701425299979746], [0.0007473222794942558, -0.0002948165056295693, 0.0002960467245429754], [0.0011336974566802382, -0.0011351373977959156, 0.0003235496405977756], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000306895793409021613952 | 10003068957934090216139521690843318678112598296216395845106208598289239672382627262795333264925301593466479309080515500607793238573854647298506820452137974 | 2025-04-16T16:29:44 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -19,701.666767 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9361176842771391882553120 | 9361176842771391882553120394129455491254776312977194450051776311805688478829743389857775029708743891281242011889785895243384448941140495405120524372654372 | 8047335446344372445589664505411849922989497386825917907740009725468410911983145073839500997646786506748884106322626109789326265164773931486101839168291368 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16945956647396088,
1.982994556427002,
-0.5071377158164978
],
[
-0.5187690258026123,
0.7026830315589905,
0.06585147976875305
],
[
-1.6736927032470703,
0.6838667392730713,
0.9199538826942444
],
[
-1.7238519191741943,
-0.00048521917778998613,
-0.42410108... | [
false,
false,
false
] | C5H9NOS | C5H9NOS | A9B5CDE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705,
0.058823529411764705
] | [
7,
6,
6,
6,
8,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_1648",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_1648"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4287/MD_3073585017093482699724287.json | null | {"dipole": [0.2822381556034088, 0.03258161246776581, 0.3364790976047516], "force-corrections": [[-3.32608942699153e-05, -0.0023059563245624304, 0.0007948127458803356], [0.0007141936221159995, -0.0008828734862618148, -4.948977584717795e-05], [0.0016089685959741473, -0.0005961072165518999, -0.0009316112264059484], [0.001... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000315051846776252774372 | 10003150518467762527743728810219541064902000873882603456259369690052048020763140279771487963766686680506628378880604716353948484459534069956037844867378043 | 2025-04-16T20:08:38 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -32,208.078764 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8768278690779291625327377 | 8768278690779291625327377184329863794475919111707376714014922539573117101744316284608373563977904105810068440700533741480208870513881131033153577574196285 | 8437267560743197182653243528972484139118419818313628263803424151945901953284926470157852664514148095194441526985535962734605925565739113541955871786797226 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.35031795501709,
-1.5617698431015015,
1.244759202003479
],
[
1.362319827079773,
-1.0628821849822998,
0.18883293867111206
],
[
2.124854803085327,
0.12757256627082825,
-0.9915363192558289
],
[
0.7995478510856628,
1.312759518623352,
-0.6352975368499756
]... | [
false,
false,
false
] | C8H12OS2 | C8H12OS2 | A12B8C2D | [
"C",
"H",
"O",
"S"
] | [
0.34782608695652173,
0.5217391304347826,
0.043478260869565216,
0.08695652173913043
] | [
6,
6,
16,
6,
6,
6,
6,
16,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_023__ix_1621",
"COMP6v2-B973c-def2mTZVP__natoms_023__ix_1621"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8885/MD_1082526600255705538258885.json | null | {"dipole": [0.34447503089904785, 0.06605225056409836, 0.0024289360735565424], "force-corrections": [[-0.0016061851056292653, 0.0016012093983590603, -0.0010865434305742383], [-0.0018799256067723036, 0.001341142924502492, -0.00022103254741523415], [-0.004723884165287018, -0.0006390264024958014, 0.0035050795413553715], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000345848871868283801519 | 1000345848871868283801519881249575671777307885987614862506918528201067670001588664013032921301637088622093394249013407290125624517828795242486178953208985 | 2025-04-16T17:44:41 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,721.133305 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6531909977283266542492967 | 6531909977283266542492967732579436802163070871018982811671746188636128109134492412948160650223646488258525754924386782144307335950956996192828368898099840 | 6422217877920269246815955614036401601797155156129395762487525827050972905260773111199473196694557304402118747584214881432021529820328121739770025474975341 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9605780839920044,
-2.0284740924835205,
1.617071270942688
],
[
-1.0046474933624268,
-1.2356810569763184,
0.30125921964645386
],
[
-2.143280506134033,
-0.23387974500656128,
0.41196706891059875
],
[
-2.32964825630188,
0.5859352350234985,
-0.8492681384086... | [
false,
false,
false
] | C10H20N2O | C10H20N2O | A20B10C2D | [
"C",
"H",
"N",
"O"
] | [
0.30303030303030304,
0.6060606060606061,
0.06060606060606061,
0.030303030303030304
] | [
6,
6,
6,
6,
7,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 33 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_033__ix_724",
"COMP6v2-B973c-def2mTZVP__natoms_033__ix_724"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4181/MD_1030559762577321617314181.json | null | {"dipole": [0.009763370268046856, 0.028004204854369164, -0.17292015254497528], "force-corrections": [[0.0009701878880150616, 0.0022462434135377407, -0.0017098700627684593], [0.0014695037389174104, 0.0022778694983571768, -0.0005083714495413005], [0.0030126951169222593, 0.00047269740025512874, -0.00028405268676579], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000437431710126703301348 | 10004374317101267033013489596049857534377317092974195840148418461642864507940337630202168693212169038518229161377597479435948957764400194742346823304886642 | 2025-04-16T20:58:52 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,235.320676 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1059924622276633030089244 | 10599246222766330300892445419347534775486020088711089141504731474879672474786448650703826679834240905244960673130896126083488034797775804978174647927022650 | 692609056705127151380411724681998671566727176493565958767047686296315582492881126225866109575499056727810631190070055279262510142699591673426439725102813 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2382878065109253,
2.3534486293792725,
0.3180234134197235
],
[
-0.6905019879341125,
1.1529150009155273,
-0.419603168964386
],
[
-1.6557776927947998,
0.4229499101638794,
-1.2756427526474
],
[
-1.1537944078445435,
-0.877247154712677,
-0.7151085734367371
... | [
false,
false,
false
] | C8H15FN2 | C8FH15N2 | A15B8C2D | [
"C",
"F",
"H",
"N"
] | [
0.3076923076923077,
0.038461538461538464,
0.5769230769230769,
0.07692307692307693
] | [
6,
6,
7,
6,
6,
6,
9,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_026__ix_341",
"COMP6v2-B973c-def2mTZVP__natoms_026__ix_341"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5432/MD_9399297445805190665815432.json | null | {"dipole": [0.2828943431377411, 0.08429308235645294, 0.19541558623313904], "force-corrections": [[0.000610168615821749, -0.0021159625612199306, -0.00036787858698517084], [0.0010727805783972144, -0.0015232170699164271, 0.0006356381345540285], [0.0007911788416095078, -0.0004021618515253067, 0.0016263540601357818], [0.001... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000414994547044798278110 | 1000414994547044798278110494340436113137942874715057396238088539615358538808286201190772405971901255850698582502981158979590128391988888417432908097083981 | 2025-04-16T20:26:29 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,454.102924 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1119685725107637710380347 | 11196857251076377103803474843293005516339048187600233398234921354511923173107764747895658026660056081701097927297743920913613986222847915395594359285291832 | 4316336104177463880426480278381680743053177198062303816462265349170887469988930210678287274389850125491998496434263822224403713380324579411955062238275374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1111018657684326,
-0.4103088974952698,
-0.527746319770813
],
[
-1.6390187740325928,
-0.1248423382639885,
-0.7650216817855835
],
[
-1.2271554470062256,
1.302890658378601,
-0.5560827255249023
],
[
-1.057397723197937,
1.8667277097702026,
0.79965883493423... | [
false,
false,
false
] | C7H12N4O | C7H12N4O | A12B7C4D | [
"C",
"H",
"N",
"O"
] | [
0.2916666666666667,
0.5,
0.16666666666666666,
0.041666666666666664
] | [
7,
6,
6,
6,
7,
7,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_024__ix_4902",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_4901"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9107/MD_7668496964513419414929107.json | null | {"dipole": [-0.3382359743118286, -0.20963464677333832, -0.0206591859459877], "force-corrections": [[0.0021986565552651882, 0.000608225935138762, 0.0005060811527073383], [0.0014758739853277802, 0.00026369476108811796, 0.0015378926182165742], [0.0008512490894645452, -0.001887488178908825, 0.0008373823366127908], [0.00061... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000437837095524664098245 | 10004378370955246640982455230094176239473722308755407684726646709152376294020538800347206464146812174846817124164132488020951683342269888454089803877472303 | 2025-04-16T17:55:53 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -30,847.265018 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6825702499036354814613633 | 6825702499036354814613633810153883604209412407443796078516270897222511147221325656899907517644936129601814448164540929623599781871301633785408111322743013 | 1103917307918454565814909312348694900489701628297077576233454735618209341234202809220758640145830452562078809619205517866664772435002819966163571675793099 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
8.00108814239502,
1.2131750583648682,
1.909485101699829
],
[
7.2622880935668945,
0.4320851266384125,
0.7946184277534485
],
[
5.846559047698975,
0.7384034991264343,
0.7897518873214722
],
[
5.271528244018555,
0.10955570638179779,
-0.46486541628837585
],
... | [
false,
false,
false
] | C20H27NO4 | C20H27NO4 | A27B20C4D | [
"C",
"H",
"N",
"O"
] | [
0.38461538461538464,
0.5192307692307693,
0.019230769230769232,
0.07692307692307693
] | [
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
6,
7,
6,
6,
6,
6,
6,
8,
6,
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
] | 52 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_052__ix_402",
"COMP6v2-B973c-def2mTZVP__natoms_052__ix_402"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9678/MD_4802369134680895742319678.json | null | {"dipole": [-0.15150952339172363, -0.39399564266204834, -0.0971415713429451], "force-corrections": [[-0.0008529630722478032, -0.0004959843936376274, -0.0012159340549260378], [-0.0005584753816947341, -0.00025793490931391716, -0.0004100079240743071], [-0.00015006991452537477, -0.0005617370479740202, -0.00077870674431324]... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000458778345371084533370 | 1000458778345371084533370298993425986985343125555076153350270475472750857052695949942330231640358028960368478343008745648422966835361527772704520236269515 | 2025-04-16T17:18:25 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -17,027.895115 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1010276454163551864080621 | 10102764541635518640806211869646985367561707336135184180911859766768176555604496693484852822157202491270850959052932704419821312560503996092902974736319143 | 11615929543283425941178383770783721619484107059057863657004066218706358127862497910415985998569896309220591579637468153898421624912190334110646353293857562 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.9706552028656006,
0.09451789408922195,
0.08325131982564926
],
[
-2.6022279262542725,
0.5946642160415649,
0.4816819727420807
],
[
-1.3834253549575806,
0.03244122490286827,
0.0185733400285244
],
[
-1.2976959943771362,
-1.1953965425491333,
-0.58210361003... | [
false,
false,
false
] | C8H11N3O2 | C8H11N3O2 | A11B8C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4583333333333333,
0.125,
0.08333333333333333
] | [
6,
6,
6,
6,
7,
8,
6,
8,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_024__ix_6008",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_6007"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1707/MD_4278218690768024212631707.json | null | {"dipole": [-1.182309865951538, -0.06135312840342522, -0.6568446755409241], "force-corrections": [[0.003586558625102043, 0.0011806001421064138, 0.0010765090119093657], [0.0011957255192101002, -0.0001054140375345014, -0.0005649136728607118], [0.0004901281208731234, 0.0001905287499539554, 0.00012971200339961797], [-0.000... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000458106545421916728384 | 10004581065454219167283847318505914054483806050682421081097613942597787677773952003472890279429330091313221941287321829613293840104781935715377155510703268 | 2025-04-16T21:21:56 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -30,152.359662 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1092761245065673181811512 | 10927612450656731818115122981074324926276841215578246672731700240632758710498585567609836612775471833813963057300021439736260220599892664028641422163348574 | 2914058278117196881477637673929550503075925580361394970308335638957902907889720915717338360358495529489904823009167265693002443966632219831690663958385688 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.486464023590088,
3.376279354095459,
-1.0184016227722168
],
[
-2.1076972484588623,
2.260190010070801,
-0.12075924873352051
],
[
-2.3247454166412354,
2.4758996963500977,
1.0679701566696167
],
[
-1.6315257549285889,
1.0438669919967651,
-0.645990610122680... | [
false,
false,
false
] | C15H28N4O4 | C15H28N4O4 | A28B15C4D4 | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.5490196078431373,
0.0784313725490196,
0.0784313725490196
] | [
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
1,
7,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 51 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_051__ix_471",
"COMP6v2-B973c-def2mTZVP__natoms_051__ix_471"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5316/MD_3842382647519237130045316.json | null | {"dipole": [-1.0173485279083252, -1.3312422037124634, 0.021664628759026527], "force-corrections": [[0.0012658584164455533, -0.0010749612702056766, 0.0011387146078050137], [0.001370769925415516, -0.0027120131999254227, 0.0001694735256023705], [0.0005552024231292307, -0.001970820827409625, -0.001178185106255114], [0.0011... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000489140331946699886409 | 10004891403319466998864097188178730598219229550331458595906176180785682413044955897355375853911264094620175621938670709358920909660783184410449764850713753 | 2025-04-16T21:43:16 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,508.470052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1193128482377863817429247 | 1193128482377863817429247926922156644141661165256381373181070482365557875970276547995233436713557422453198529613511489770592477804818618260417362035556329 | 416844253292598940929366200515325055347255467636479222957091471810761722914474176768419021346733089702296942190969465651735631909965386647265404547778989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.35221222043037415,
1.8941075801849365,
0.025585228577256203
],
[
0.2655884325504303,
0.5046237111091614,
-0.3437129855155945
],
[
1.5644291639328003,
-0.11684856563806534,
0.010824454016983509
],
[
2.7196805477142334,
0.31799599528312683,
0.11449376493... | [
false,
false,
false
] | C3H3N3OS | C3H3N3OS | A3B3C3DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2727272727272727,
0.2727272727272727,
0.2727272727272727,
0.09090909090909091,
0.09090909090909091
] | [
8,
7,
6,
7,
7,
6,
6,
16,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_011__ix_891",
"COMP6v2-B973c-def2mTZVP__natoms_011__ix_891"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7174/MD_2635980912574831377497174.json | null | {"dipole": [-0.2366810441017151, 0.2926841378211975, 0.14522287249565125], "force-corrections": [[0.005995612125843763, -0.003384028095752001, -0.00583765609189868], [3.905098492396064e-05, 0.0015194130828604102, -0.00012189614790258929], [0.0029971597250550985, 0.0027577404398471117, 0.00012529006926342845], [-0.00191... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000439308235128596915461 | 10004393082351285969154619318790327150881432054827874807965323713716126099865976727229235918015222733062656236504632289664561708500880282688538081603303672 | 2025-04-16T18:28:20 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,457.33256 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9110513601778754759635745 | 9110513601778754759635745351942812904479366757647870611049533186787147820328736193067305417314049477053748732519379189019205274409795163504433561414855688 | 4855194298131441118449838312957359410599508611512990359734975697893619110442207215498643566911715264132434402126642702940448035690102335630202366485263276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9857420921325684,
0.10385818034410477,
0.513485848903656
],
[
1.5813140869140625,
0.5931515097618103,
0.43070870637893677
],
[
1.3566569089889526,
1.799439549446106,
-0.5043843388557434
],
[
0.7239702939987183,
-0.5381454229354858,
-0.10162835568189621... | [
false,
false,
false
] | C6H10N2O2 | C3H5NO | A5B3CD | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.5,
0.1,
0.1
] | [
6,
6,
6,
6,
8,
7,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_020__ix_6576",
"COMP6v2-B973c-def2mTZVP__natoms_020__ix_6576"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8281/MD_3245518728160382376118281.json | null | {"dipole": [0.45465558767318726, 0.13711583614349365, 0.765453577041626], "force-corrections": [[-0.0014194092946127057, 0.00038029972347430885, -0.0005367965786717832], [-0.0014023375697433949, -0.0004222533025313169, -0.00018452323274686933], [-0.0006133546121418476, -0.0017401697114109993, 0.0007847084198147058], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000487541979366669767981 | 10004875419793666697679812572232776339249776917039153475697441802487063854484307952880647466173929240297523120733099445957783149841788466952075503924337098 | 2025-04-16T21:56:50 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -32,800.54815 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6921806283056141586799142 | 6921806283056141586799142119060453865490870259777957442991954705971283164507904476118128841389564181923255755260737398437940934307860296191224545834882448 | 4932993837253707257733478927451055263835980069877876072415037930476398521652686964790564173817910692251250804268283561832450739305108192526441152591978849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.6150283813476562,
1.8707561492919922,
-1.5202699899673462
],
[
-4.4398932456970215,
1.3309664726257324,
-0.5489272475242615
],
[
-4.72794246673584,
2.0592617988586426,
0.6535057425498962
],
[
-5.803135871887207,
1.2868354320526123,
-1.1888972520828247... | [
false,
false,
false
] | C22H22F3N | C22F3H22N | A22B22C3D | [
"C",
"F",
"H",
"N"
] | [
0.4583333333333333,
0.0625,
0.4583333333333333,
0.020833333333333332
] | [
9,
6,
9,
9,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_048__ix_181",
"COMP6v2-B973c-def2mTZVP__natoms_048__ix_181"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7273/MD_5079427985748165507977273.json | null | {"dipole": [0.5587929487228394, -0.3784272074699402, 0.05713556334376335], "force-corrections": [[-4.759439252666198e-05, -0.0008808987331576645, 0.0005842322134412825], [0.0006373955984599888, -0.001169326133094728, 0.0004882327339146286], [0.00034807249903678894, -0.0008686987566761672, -0.00022813031682744622], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000408095825937851239612 | 10004080958259378512396120188068035874640261698515814355225112626170432077585217802793353159154763766109269030529211329795262264186825108853389946107059246 | 2025-04-16T15:14:02 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -26,100.546863 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9294903151863996163961958 | 9294903151863996163961958801546026752270168448027965288800731057511280330073826064142469014139153679815980480904165332418563456655525360653379091565830470 | 6615710293970743746065483602950143912606705306300615179272895469403586048957680730701876366200560858151826453241878681698696440423228848933192905860578685 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.577386379241943,
-1.5015223026275635,
0.002830649260431528
],
[
5.72721004486084,
-0.2166568487882614,
0.09131728112697601
],
[
5.729907035827637,
0.3586840331554413,
1.5486476421356201
],
[
6.325345039367676,
0.7589337229728699,
-0.9144243001937866
... | [
false,
false,
false
] | C16H24N2O3 | C16H24N2O3 | A24B16C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.35555555555555557,
0.5333333333333333,
0.044444444444444446,
0.06666666666666667
] | [
6,
6,
6,
6,
7,
6,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
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
] | 45 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_045__ix_510",
"COMP6v2-B973c-def2mTZVP__natoms_045__ix_510"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8424/MD_1082900244393944233888424.json | null | {"dipole": [1.3491655588150024, 0.6584216356277466, -0.40743154287338257], "force-corrections": [[-0.0012069711228832603, 0.001693238620646298, -0.00019274349324405193], [-0.0010013701394200325, 6.576022860826924e-05, -0.00022008201631251723], [0.0001560943346703425, 0.0006674628821201622, -0.004653652664273977], [-0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000476823451486470945531 | 1000476823451486470945531454111347417735575347868895058831622391636125176375159299485294343983011364424794848781689512998995424329834963953899161461859463 | 2025-04-16T17:50:51 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -34,563.751324 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5102443023406310021536114 | 5102443023406310021536114351807224036391343933316099192003016325635238097313458642923790194582223143489123715500619457714311470771497501980552108438117321 | 7612247154161835757508240388362572673190231599302674172359691791201019891124583571940083381436576593186350934712484481739511931654153118098010100255601918 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7842543125152588,
2.4228897094726562,
-0.6738484501838684
],
[
0.42585140466690063,
1.6090408563613892,
-0.6166083812713623
],
[
0.27800843119621277,
0.49433717131614685,
0.07906351238489151
],
[
1.3909051418304443,
-0.2419472187757492,
0.7045677900314... | [
false,
false,
false
] | C8H12ClFS | C8ClFH12S | A12B8CDE | [
"C",
"Cl",
"F",
"H",
"S"
] | [
0.34782608695652173,
0.043478260869565216,
0.043478260869565216,
0.5217391304347826,
0.043478260869565216
] | [
6,
6,
6,
6,
9,
17,
6,
16,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_023__ix_1428",
"COMP6v2-B973c-def2mTZVP__natoms_023__ix_1428"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0104/MD_2686835499580160056920104.json | null | {"dipole": [-0.47817763686180115, 0.3648378551006317, -0.21888472139835358], "force-corrections": [[-0.0004615159414242953, -0.0018808855675160885, 0.0005361654330044985], [-0.0005572016816586256, -0.0024713105522096157, 0.0007652122294530272], [-0.0003022147575393319, 0.00013276012032292783, -0.000632145965937525], [-... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000490443311718380105399 | 10004904433117183801053999779879062906827671309034634514602588034406312018676624673015577444071162137978048043383334333432529837612492718315737803365259185 | 2025-04-16T17:32:29 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -25,767.568697 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3488257740787366476817004 | 3488257740787366476817004869660520583281167909877214505599794767551064439473568966849026564785166297191029535920059532306465919455189106678511124022380082 | 4929617655278498811641751174308528304081785613354849376654599892981136942056696862482890626645944879690302843628407999001277018240275915886791538271600175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.585915565490723,
-0.9665237069129944,
0.890668511390686
],
[
3.9194741249084473,
-0.061007268726825714,
0.05234493687748909
],
[
4.294687271118164,
-0.37934866547584534,
-1.254530429840088
],
[
2.603764057159424,
-0.5589228272438049,
0.1453429758548736... | [
false,
false,
false
] | C6H12N2O8 | C3H6NO4 | A6B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.21428571428571427,
0.42857142857142855,
0.07142857142857142,
0.2857142857142857
] | [
8,
7,
8,
8,
6,
6,
8,
6,
6,
8,
6,
6,
8,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_028__ix_410",
"COMP6v2-B973c-def2mTZVP__natoms_028__ix_410"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4309/MD_7870983428255790150214309.json | null | {"dipole": [0.022712405771017075, -0.04686418175697327, 0.3331293761730194], "force-corrections": [[-0.0007956272456794977, 0.0003381703863851726, -0.0004999357624910772], [-0.0015490609221160412, 0.000543274509254843, -2.893155578931328e-05], [-0.000911750306840986, 0.0002842851390596479, 0.0006480157608166337], [-0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000401436286237682400445 | 10004014362862376824004450522298021260933778854522799382154897114492491965931706144758563755499757424278910594099555178552797355676587479408188223056072071 | 2025-04-16T15:45:17 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,846.05107 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3323594753143280862072699 | 3323594753143280862072699731879160236117547475560832633083987399248609192556218097789375928223338082466729442897139544770042451543913075802512392158234426 | 3521366217177042129973460246691158863265906926302816296195546719408119997610936639623667891022822823281548713428556907473214690936467054620833887101029863 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.675128698348999,
0.08123758435249329,
0.029583385214209557
],
[
-1.3787328004837036,
0.7827824950218201,
0.11493191868066788
],
[
-0.41320541501045227,
-0.0308485459536314,
-0.08223236352205276
],
[
-0.27227166295051575,
-1.5570282936096191,
-0.156291... | [
false,
false,
false
] | C5H5NO2 | C5H5NO2 | A5B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.38461538461538464,
0.38461538461538464,
0.07692307692307693,
0.15384615384615385
] | [
8,
7,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_013__ix_4527",
"COMP6v2-B973c-def2mTZVP__natoms_013__ix_4527"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6585/MD_9567789709127241687326585.json | null | {"dipole": [-0.00621786480769515, -0.3213180899620056, 0.1220289021730423], "force-corrections": [[0.0006968007073737681, -0.00037027287180535495, -3.2081708923215047e-05], [0.0016944630770012736, -0.0005997997359372675, -0.00013312105147633702], [-0.002519732341170311, 0.0026358517352491617, -0.0001777183497324586], [... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000446083998387679821118 | 10004460839983876798211186947269844251747798709149546854500734971512629699133881582278077124779987939500213211205279336613647146755729407922026033967161859 | 2025-04-16T18:35:06 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -38,951.517429 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4394748595697218777077444 | 4394748595697218777077444575299964735026652319584003363704935094634510561759880370208216899092288580554686559221020474614220969971853429056658318227583735 | 10833598803292339010992124389035662579807952310326781069615203991888763470929081271626162324646381902519075094303082227533610896241938761160520234470016288 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.870112895965576,
-3.188908100128174,
-1.9354153871536255
],
[
-6.086528778076172,
-2.5023250579833984,
-0.8165407180786133
],
[
-4.568045139312744,
-2.652707099914551,
-1.101188063621521
],
[
-3.5563621520996094,
-2.0730395317077637,
-0.07186081260442... | [
false,
false,
false
] | C24H29N5O3 | C24H29N5O3 | A29B24C5D3 | [
"C",
"H",
"N",
"O"
] | [
0.39344262295081966,
0.47540983606557374,
0.08196721311475409,
0.04918032786885246
] | [
6,
6,
6,
6,
6,
8,
7,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 61 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_061__ix_281",
"COMP6v2-B973c-def2mTZVP__natoms_061__ix_279"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5206/MD_4370277234459135599805206.json | null | {"dipole": [0.41770294308662415, -0.48306724429130554, -0.12611417472362518], "force-corrections": [[0.0010693998774513602, 0.0004041422507725656, 0.000539806904271245], [0.001416004030033946, 0.0005013360641896725, 7.946256664581597e-05], [-0.00013433804269880056, 0.0008957255049608648, 0.00034576893085613847], [0.000... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000494283803043861463022 | 10004942838030438614630228079338234759180222260008714368873840271902521800488412406073734121011431631101907560087354798442730444226665942207028432478933072 | 2025-04-16T17:45:49 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,809.609786 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5253451120824705579653505 | 525345112082470557965350566524739566466706391176226183536291211835530212242047381293368579787912063989247525816845042489687353388079651135350048047387261 | 13174002316650116986988063501596946974317790090045971660057878486392117541809224133819306791345743869990301473808882140235260870248543744249705877647390015 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6803831458091736,
1.424047827720642,
0.9254611730575562
],
[
0.050133541226387024,
0.43608832359313965,
-0.10470272600650787
],
[
-0.804241418838501,
1.164711356163025,
-1.0778063535690308
],
[
-0.8586803674697876,
-0.5410272479057312,
0.79103314876556... | [
false,
false,
false
] | C4H5NO2 | C4H5NO2 | A5B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4166666666666667,
0.08333333333333333,
0.16666666666666666
] | [
6,
6,
8,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_012__ix_3292",
"COMP6v2-B973c-def2mTZVP__natoms_012__ix_3292"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9762/MD_8644021699882953110029762.json | null | {"dipole": [-0.07277812063694, 0.3103005588054657, 0.5106534361839294], "force-corrections": [[-0.0004405646468512714, -0.001129611860960722, -0.0006011187215335667], [0.00030390796018764377, -0.00027557354769669473, 0.00028808912611566484], [0.0006944385822862387, -0.0006007596384733915, 0.0011605711188167334], [0.001... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000402590636481774871224 | 10004025906364817748712245765424024511259533884866000411438871392596242989790542919547551967476643674162207211502348589885235304206045846650004420992378715 | 2025-04-16T17:02:50 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,376.987314 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1335476184445487663131154 | 13354761844454876631311549007343060873491273779410096242876420412144728321082236155372793386064013095807309636582359528038861799836584704394715273429759973 | 4778707522666335344066307764724998739006478518391772384906090925131797279057736190619966842105814391962476453553991424577100356073844110094960549059850125 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.53159761428833,
-1.2640753984451294,
0.12078563868999481
],
[
1.084503173828125,
-1.5279738903045654,
-0.38771405816078186
],
[
0.00032196121173910797,
-0.8030716776847839,
0.400371253490448
],
[
-1.372414231300354,
-1.350092887878418,
-0.0010987409623... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
6,
6,
6,
6,
8,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_8711",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_8711"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1128/MD_1038257793184682770781128.json | null | {"dipole": [0.0825309082865715, -1.0721874237060547, 0.09924241155385971], "force-corrections": [[-0.0017929438035935163, 0.0008099739206954837, -3.352167550474405e-05], [-0.0010180675890296698, 0.0012846951140090823, 0.0004300994041841477], [0.0007843928760848939, 0.0003483408363536, -0.00034982236684300005], [0.00088... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000491357139775591222561 | 100049135713977559122256125827916320521876757830048460255122593023549526803585712870393170048669651786869425922117712567531144898909568354031061161096481 | 2025-04-16T19:03:50 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -17,640.418451 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5527761967912808310106819 | 5527761967912808310106819728771588358183746273207213762117916897882584770226538229290705983744297594515894908983806397562007769655005914940911943225292100 | 11530724237681435239426577679876551737788145356674921855530994015655464770530620256570218872549544859433668296301407946469892162271923890794591686924046522 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.158268451690674,
-0.267269104719162,
0.9919820427894592
],
[
3.613306760787964,
0.5483290553092957,
-0.15180712938308716
],
[
2.5301241874694824,
-0.2881341874599457,
-0.9658135771751404
],
[
1.283296823501587,
-0.47592976689338684,
-0.1217648833990097... | [
false,
false,
false
] | C8H14N2O3 | C8H14N2O3 | A14B8C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2962962962962963,
0.5185185185185185,
0.07407407407407407,
0.1111111111111111
] | [
6,
6,
6,
6,
6,
6,
7,
8,
6,
8,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_027__ix_3684",
"COMP6v2-B973c-def2mTZVP__natoms_027__ix_3684"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0289/MD_8741578439034315176840289.json | null | {"dipole": [0.46950966119766235, -0.16398759186267853, 0.2571761906147003], "force-corrections": [[-0.001996209379285574, 0.0002620960876811296, -0.0010205393191426992], [-0.0016737821279093623, -0.0005276729934848845, 0.0004206168232485652], [-0.0009175214800052345, 0.0002163025928894058, 0.00205234345048666], [-0.000... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000413184415281050249864 | 10004131844152810502498643156329659716904961558556188198414779684636768891759748817802802809855732362699094126262628278810525425112675191605560203514525967 | 2025-04-16T21:29:37 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,028.501045 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5757268966098333416608629 | 5757268966098333416608629009582419276872654690647674497289442441836749264499055154390819704382808194277110407216756892067096581360252040759162041967953296 | 11921965761821848066733801856600435704699774778698150232502677528185778824251827582880235626884630127535659460404397690226161466937681372963461511914921493 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2430851459503174,
-1.0319634675979614,
-0.5926533937454224
],
[
1.2336676120758057,
-0.5001205205917358,
0.3853321373462677
],
[
0.06199834495782852,
-1.463566780090332,
0.6935616731643677
],
[
-1.0992591381072998,
-1.2666901350021362,
-0.2689549624919... | [
false,
false,
false
] | C8H15N | C8H15N | A15B8C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.625,
0.041666666666666664
] | [
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_024__ix_1982",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_1982"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0124/MD_1257071025725971435000124.json | null | {"dipole": [0.1395765095949173, 0.0028152375016361475, 0.07164038717746735], "force-corrections": [[-0.0020235402043908834, 0.0011169149074703455, 0.0007805302739143372], [-0.0013935297029092908, 0.0008032767800614238, -0.0005818663048557937], [0.0003362844290677458, 0.00159293448086828, -0.0008691012626513839], [0.001... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000575763717186108466575 | 10005757637171861084665758589640012563393293032611308680552758459798560512866707258850088091440630391592618328260758797486358217661075084018837500716157169 | 2025-04-16T18:09:29 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -12,556.892271 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7852135687587459341954413 | 7852135687587459341954413680995079133522142746664333228307402830275366864983813432350675117349906041258909239017356833188300803465713381335699691534462016 | 3083132826789317396902474550517707144594026593074220059346713442499976551999997117245649921460832701205503636784696397345462049980579659941936944612869778 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7267391085624695,
2.540330648422241,
-0.24236322939395905
],
[
1.4258837699890137,
1.4758398532867432,
0.3768002688884735
],
[
1.133923053741455,
0.19055603444576263,
-0.12876318395137787
],
[
2.248440742492676,
-0.784146249294281,
0.2539578676223755
... | [
false,
false,
false
] | C6H12O3 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
8,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_021__ix_4772",
"COMP6v2-B973c-def2mTZVP__natoms_021__ix_4772"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4727/MD_1184347841096070241764727.json | null | {"dipole": [0.49464040994644165, 0.02389247715473175, 0.0895584225654602], "force-corrections": [[-0.000321433151839301, -0.0019151781452819705, 0.0002240353060187772], [-0.0004904871457256377, -0.001130743883550167, -0.00022722136054653674], [-0.0006553308921866119, 6.488529470516369e-05, -2.2440381144406274e-05], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000556900316948478275234 | 10005569003169484782752347285135335133844400823015341993998276649784333615203832719394496041537098246678708763480235690184922525199816458762500903152280701 | 2025-04-16T15:43:08 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,936.126629 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6740706213227199281652285 | 6740706213227199281652285245721261886350020202969843834352256257080161034650083799533858817717008364929025785582055185766377469070636133553091350617956362 | 3478272841553608645028307069850429509628483384154688375680912028575321713654709337151748161928567876564961030151722765384136716812142643677246090516663135 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9526956081390381,
1.882191777229309,
-0.041231077164411545
],
[
0.0506652407348156,
0.6785146594047546,
0.009228379465639591
],
[
-1.3858510255813599,
0.8069114089012146,
-0.5328969359397888
],
[
-1.7435154914855957,
-0.6395834684371948,
-0.20314702391... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_6011",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_6011"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0013/MD_1011549991040254344430013.json | null | {"dipole": [-0.20407827198505402, -0.18864737451076508, -0.17588883638381958], "force-corrections": [[-0.001095574232749641, -0.002252020174637437, -0.00016328282072208822], [-0.0001505593681940809, -0.0008868966833688319, -0.00020381533249747008], [0.001558887423016131, -0.0005859726225025952, 0.0004094617906957865], ... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000555296530495303833310 | 10005552965304953038333104715534793533320690091904394884672561261084527049234319927440481559751942966064643503890698648841378321254490854866747662640907351 | 2025-04-16T22:04:30 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -34,236.638469 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3507769649613537808075988 | 350776964961353780807598832617855640442887120396014373931380654538077623656286862293342380609937649865932589161629366600528547506838417329993446572629824 | 8666410080664678218968118246404804368840898870514719613342169788595432298329511676051745467622802065834946189709458479595966714471324837309761666329282276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4202306270599365,
-2.428229808807373,
-1.6169166564941406
],
[
-4.085421085357666,
-1.0359858274459839,
-0.9344576001167297
],
[
-2.9242398738861084,
-0.5299767255783081,
-0.11167045682668686
],
[
-2.4532086849212646,
0.6215800642967224,
-0.3331029415... | [
false,
false,
false
] | C17H26N4O5 | C17H26N4O5 | A26B17C5D4 | [
"C",
"H",
"N",
"O"
] | [
0.3269230769230769,
0.5,
0.07692307692307693,
0.09615384615384616
] | [
7,
6,
6,
8,
6,
6,
6,
6,
7,
7,
6,
6,
8,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 52 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_052__ix_596",
"COMP6v2-B973c-def2mTZVP__natoms_052__ix_596"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2148/MD_1126079951052929239672148.json | null | {"dipole": [-0.17852945625782013, -0.8478574752807617, 0.9000505208969116], "force-corrections": [[-0.000193801723071374, 0.0012279413640499115, 0.0015519690932705998], [-0.0003425110480748117, 0.0009166087256744504, 0.0012340792454779148], [-0.00044795533176511526, -0.00026572810020297766, 0.000775811611674726], [-0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000581726480716764028983 | 10005817264807167640289833492932518802382437364500748480294856496286778441300461367651981128051960247734786211945490055696622540053585969263562152778006969 | 2025-04-16T21:35:56 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,976.975223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7621521280683275402436759 | 7621521280683275402436759425997511786039136809605136991892028306904574720261977492670450744594461193610778051258322577712840644916091453652482485100414480 | 4684064579725244826689492666277568922423796311705309453953884350768029841296726866281338711569577773056767206081489583219786620223625588249360327264052712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9732985496520996,
-0.2097231149673462,
-0.9223126769065857
],
[
2.0822083950042725,
-0.3199087083339691,
-0.18319407105445862
],
[
0.9853153228759766,
-0.4648318886756897,
0.7764202356338501
],
[
0.06569831818342209,
-1.620568871498108,
0.4171831905841... | [
false,
false,
false
] | C8H9NO | C8H9NO | A9B8CD | [
"C",
"H",
"N",
"O"
] | [
0.42105263157894735,
0.47368421052631576,
0.05263157894736842,
0.05263157894736842
] | [
7,
6,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_8012",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_8012"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6216/MD_1183672986742616349656216.json | null | {"dipole": [-0.6340475678443909, 0.20173928141593933, 0.4539676308631897], "force-corrections": [[-0.0022723497822880745, 0.00027617448358796537, 0.0011215711710974574], [-0.0027448185719549656, 0.0007936940528452396, 0.00038895648322068155], [-0.0012729959562420845, 0.0009011300862766802, -0.0010781303280964494], [-0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000527434065582375473602 | 10005274340655823754736025269394436333089652292543434279474154842203788894347283609332441231307626880257606046868836468341881004659710202102703042022895342 | 2025-04-16T19:56:37 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -8,462.607842 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9293411299340539059318881 | 9293411299340539059318881712278278824078216451159695505219457146829769483589645671424277513615951493350136866302320234220856181063108416011784446862818859 | 4981676166021132789657973282488739664814999817586959987341703450438625939156348918361996737396844600775119970428853131217616261578957562243223830189715076 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.1380274295806885,
1.4929181337356567,
-0.6275426149368286
],
[
-0.7613521814346313,
0.202936053276062,
0.0884259045124054
],
[
0.42363277077674866,
0.3884599208831787,
1.027306318283081
],
[
1.736387848854065,
0.4713749587535858,
0.22316405177116394
... | [
false,
false,
false
] | C6H12O | C6H12O | A12B6C | [
"C",
"H",
"O"
] | [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
] | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_4143",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_4143"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5897/MD_5734844757664066309915897.json | null | {"dipole": [0.29863741993904114, 0.13885153830051422, 0.06656555086374283], "force-corrections": [[0.0010232983622699976, -0.0017422124510630965, 0.0008455856586806476], [0.0008898976375348866, -4.273404192645103e-05, -6.645565008511767e-05], [-0.0008784686215221882, -0.0004083884705323726, -0.0013363998150452971], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000559590048243679922639 | 10005595900482436799226392315066759873311866585996833124001654216682190432890672217305463547194831454454728048389723153738747495246758819031679276592047666 | 2025-04-16T15:23:03 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,679.54728 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3011288642710236620224489 | 3011288642710236620224489393289329597823638535518310397600738693078505608459864233810452757965492067717445206700522193954528052768616624258025432118912644 | 7055270429484389417741023605443857975845262846409756228173650684864104498152867444314207927982104358121906644194554273523144262177409305755428010909685058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6493310928344727,
0.016274021938443184,
0.546145498752594
],
[
1.6964666843414307,
-0.9081865549087524,
0.14215847849845886
],
[
0.5668146014213562,
-0.47332870960235596,
-0.23345234990119934
],
[
0.17601804435253143,
1.266607403755188,
-0.444875687360... | [
false,
false,
false
] | C4H7NO2S | C4H7NO2S | A7B4C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.26666666666666666,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333,
0.06666666666666667
] | [
8,
7,
6,
16,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_015__ix_2297",
"COMP6v2-B973c-def2mTZVP__natoms_015__ix_2297"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8365/MD_2953895426489509857828365.json | null | {"dipole": [-0.950936496257782, 0.44698774814605713, 0.24323758482933044], "force-corrections": [[-0.001052454812452197, 0.00019585585687309504, -0.0002941173152066767], [-0.0018024755408987403, 0.0007486299728043377, -3.4901167964562774e-05], [-0.0012004156596958637, 0.0006511735264211893, 0.0004952020244672894], [-0.... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000521022273091597279683 | 10005210222730915972796836317664748888593337679725949319215577325925495997793824718856955175715745012554997363609045874847234417242099588226345486176601451 | 2025-04-16T20:26:29 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,504.774112 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3500803418408099253006367 | 3500803418408099253006367347668600195490519087424925054854795265832808650062233838243979972958393439938551152712702407926886318599297492500254567979427259 | 939384959167022438348793052568549083000171440698849095792591952020626275550304760491574850617881292970077968194162528067145529138045978650832077729873381 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5441997051239014,
-1.4321503639221191,
-0.73996901512146
],
[
-2.218841314315796,
-0.40866217017173767,
-0.13466177880764008
],
[
-3.3714377880096436,
-0.09677541255950928,
-0.43156054615974426
],
[
-1.4989548921585083,
0.2774878144264221,
1.015291929... | [
false,
false,
false
] | C6H10N2O3 | C6H10N2O3 | A10B6C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.47619047619047616,
0.09523809523809523,
0.14285714285714285
] | [
7,
6,
8,
6,
8,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_021__ix_7238",
"COMP6v2-B973c-def2mTZVP__natoms_021__ix_7238"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7343/MD_8962308725369406590797343.json | null | {"dipole": [0.6403924822807312, -0.3411306142807007, 0.04594869911670685], "force-corrections": [[0.0012612626887857914, 0.0013314372627064586, 0.0011224631452932954], [0.001787788700312376, 0.0005705790244974196, 0.0003172436554450542], [0.001319998875260353, -0.0001162496700999327, 0.00045194075210019946], [0.0009056... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000549475702822503352959 | 1000549475702822503352959535520568171271773649088648340237025973593955449456209020389879168032405888903164403187870970326989175160373375862349246506899382 | 2025-04-16T20:10:30 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -20,104.450362 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5377914196579254976889360 | 5377914196579254976889360300049776569446197907071551930144197348980784200168570648568980402203399229587996648536358460979881008397796534949053774426476664 | 13208142878161712015320403129750630134020729755571534265921843826768850395850351914223014854277869673955971103810940313452842598978600546983712369717605846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4125192165374756,
-1.1193783283233643,
0.43408364057540894
],
[
-1.5376067161560059,
-0.130888432264328,
0.04744487255811691
],
[
-1.9289113283157349,
1.0868167877197266,
-0.062403470277786255
],
[
-0.8809255361557007,
1.9355887174606323,
-0.379697859... | [
false,
false,
false
] | C4H6N2OS | C4H6N2OS | A6B4C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142,
0.07142857142857142
] | [
7,
6,
7,
8,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_014__ix_2978",
"COMP6v2-B973c-def2mTZVP__natoms_014__ix_2978"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0260/MD_1075884616422915432370260.json | null | {"dipole": [-0.5258885025978088, -0.41035792231559753, 0.06503622233867645], "force-corrections": [[0.0014107091119512916, 0.00045214861165732145, -0.0004249083576723933], [0.0013266241876408458, -0.0001328697253484279, 5.594504909822717e-05], [0.0012107695220038295, -0.0014295362634584308, 0.0002662005426827818], [0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000535969599386971685883 | 10005359695993869716858831220344817532924886271047570572269231848618155839172207307775438281517492553555513375964977707754318711207425579132084182896952102 | 2025-04-16T21:37:17 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -30,723.378479 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1913612060453424270653218 | 1913612060453424270653218158020183093672251084079754857006138560310837325128502031615239680457704918001138801351401451491070308740516494992695436358572798 | 6306520050696056354955191877745772014833276331703020462001256052706832790498209786276455778055788184819270989676508254523453537928751210222336059062152057 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7154453992843628,
-0.8417432904243469,
-0.5623716711997986
],
[
-0.5806939601898193,
0.14295119047164917,
0.25692424178123474
],
[
-0.6778281331062317,
-0.05700334161520004,
1.5928970575332642
],
[
-0.6677585244178772,
1.7222005128860474,
0.0273175518... | [
false,
false,
false
] | C3H3ClFNS | C3ClFH3NS | A3B3CDEF | [
"C",
"Cl",
"F",
"H",
"N",
"S"
] | [
0.3,
0.1,
0.1,
0.3,
0.1,
0.1
] | [
17,
6,
9,
6,
7,
6,
16,
1,
1,
1
] | 10 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_010__ix_248",
"COMP6v2-B973c-def2mTZVP__natoms_010__ix_248"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2362/MD_5228526954380552335822362.json | null | {"dipole": [-0.3226463198661804, 0.8785128593444824, -0.13938599824905396], "force-corrections": [[0.0025981273502111435, 0.00223255786113441, 0.0007615915383212268], [0.0007665236480534077, 0.0002152216766262427, -0.00018564383208286017], [0.00045887980377301574, 0.000289230520138517, -0.0010692090727388859], [-0.0017... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000556551331592698099092 | 10005565513315926980990928804674154046347475116324457397075116590841887591981959840801136441004440304972146955097800887007948874434305826463625067864619731 | 2025-04-16T17:13:10 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -44,103.680323 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1980747388701185495493136 | 1980747388701185495493136980925429108434323782133825233231555752771439808447931249452797954223490460675101875129121354985282511041809800819222209029430518 | 9732426853438677072125339904791590108735110393382462175651953955423685869791158354419766806342162997673880833891250302294850247327950944450880150917000728 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5671712160110474,
-2.49241304397583,
-0.3778499960899353
],
[
-2.5281388759613037,
-1.3727822303771973,
-0.0716327503323555
],
[
-1.7007802724838257,
-0.09584969282150269,
0.29092511534690857
],
[
-1.3450461626052856,
0.1906181126832962,
1.43725562095... | [
false,
false,
false
] | C16H30N4O5S | C16H30N4O5S | A30B16C5D4E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2857142857142857,
0.5357142857142857,
0.07142857142857142,
0.08928571428571429,
0.017857142857142856
] | [
7,
6,
6,
8,
6,
6,
6,
8,
7,
7,
6,
6,
8,
6,
6,
16,
6,
7,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 56 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_056__ix_52",
"COMP6v2-B973c-def2mTZVP__natoms_056__ix_52"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/4947/MD_1011623414798020777224947.json | null | {"dipole": [0.8218377232551575, -0.580880880355835, -0.7033225297927856], "force-corrections": [[-0.001315886853262782, 0.0014196152333170176, 0.0007101005176082253], [-0.00016748365305829793, -0.0005702936905436218, 0.0001977871434064582], [0.0014469197485595942, 0.00015726407582405955, -0.00046895764535292983], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000518344825472692000738 | 10005183448254726920007388744007986737078917097146855383618772876443330600953870670297160923341307881232515436635286811018788706488238747847274499697073929 | 2025-04-17T17:35:57 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -44,734.035941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9031588265639913403468552 | 9031588265639913403468552130859642857958458922831435492306328561301954631826119814967686843093412469875658316040383619974110217240678190027698480414020465 | 9333591990203955958765703643982110099928771718881572034370251328568106825960754254279214713330267672913352288943461670631139297822521582402074796579371708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.949713706970215,
-1.7621941566467285,
-0.21102096140384674
],
[
-2.007685899734497,
-0.3422185480594635,
0.27155229449272156
],
[
-0.6562062501907349,
-0.21037621796131134,
-0.42423248291015625
],
[
0.4039486348628998,
-1.1719400882720947,
-0.13465882... | [
false,
false,
false
] | C6H7ClFNS2 | C6ClFH7NS2 | A7B6C2DEF | [
"C",
"Cl",
"F",
"H",
"N",
"S"
] | [
0.3333333333333333,
0.05555555555555555,
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.1111111111111111
] | [
16,
6,
6,
7,
6,
16,
6,
6,
9,
6,
17,
1,
1,
1,
1,
1,
1,
1
] | 18 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_018__ix_4175",
"COMP6v2-B973c-def2mTZVP__natoms_018__ix_4175"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/3819/MD_7995488857869952919873819.json | null | {"dipole": [-0.47415584325790405, 0.3982820212841034, 0.2784968316555023], "force-corrections": [[0.0034478195011615753, 0.0021948902867734432, -1.697532024991233e-05], [0.0023281134199351072, 0.0006184700760059059, -0.0002880097599700093], [1.1421445378800854e-05, 0.000472754065413028, 0.0007361427415162325], [-0.0008... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000592777231568710800148 | 10005927772315687108001485693495811758308057952854482421376554353830618007402306167301522609960870637999598469128224945813424320864771921833927541526946376 | 2025-04-16T16:29:51 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -24,166.578489 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1193623355847426566936105 | 119362335584742656693610561925827842182296556828317188795228940820507183765846995605055013218319644369174848596375428558521579499320336917402020741841870 | 11655485050425165722862995276127409944424648281316184501340716792655378734668491725074730158277990891215438535763348111241769964047904641186856025683444142 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.748115062713623,
0.31851106882095337,
0.0662689357995987
],
[
-2.4629788398742676,
0.9615519046783447,
0.15006305277347565
],
[
-1.4365363121032715,
-0.22326533496379852,
0.04046344384551048
],
[
-1.8931220769882202,
-1.3843929767608643,
-0.1510503590... | [
false,
false,
false
] | C4H4N2O3S | C4H4N2O3S | A4B4C3D2E | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.21428571428571427,
0.07142857142857142
] | [
8,
6,
6,
8,
6,
7,
8,
6,
7,
16,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_014__ix_4033",
"COMP6v2-B973c-def2mTZVP__natoms_014__ix_4033"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9245/MD_1314138131384479814199245.json | null | {"dipole": [0.611377477645874, 0.293409138917923, -0.04272599145770073], "force-corrections": [[0.000842635752633214, -0.00010667069727787748, -1.248913486051606e-05], [0.001226767897605896, -0.0005172719829715788, -0.00017378019401803613], [0.000991139211691916, 0.00010514003224670887, -2.0767982277902775e-05], [0.001... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000563938996858522399460 | 10005639389968585223994605793017770075294491832029362135410730978255319743643775357350059602833311898022793943646732353986817164767765370454739095288894926 | 2025-04-16T21:51:00 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -10,533.131706 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2102665431505964858199428 | 2102665431505964858199428403331335204563164582789513186296482493575705981573178167537762399195640215546174971124661688410586103652889854190606827305307676 | 10004461936760460708889264173202455336261881106736837148504495185139067344634495698747821630775633868070775280159078861561243393513373366633006783316185195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5198012590408325,
1.5348448753356934,
-0.12862208485603333
],
[
-0.42222049832344055,
0.527345597743988,
-0.41972440481185913
],
[
-0.9414598345756531,
-0.8628714084625244,
-0.6147280335426331
],
[
-1.5079257488250732,
-1.2845571041107178,
0.575490772... | [
false,
false,
false
] | C4H8FNO | C4FH8NO | A8B4CDE | [
"C",
"F",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.06666666666666667,
0.5333333333333333,
0.06666666666666667,
0.06666666666666667
] | [
6,
6,
6,
9,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_015__ix_390",
"COMP6v2-B973c-def2mTZVP__natoms_015__ix_390"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9270/MD_1258569972966681684419270.json | null | {"dipole": [-0.431144118309021, 0.31871452927589417, 0.21687383949756622], "force-corrections": [[0.001000710530206561, -0.00128641864284873, 9.586530359229073e-05], [0.0004414565919432789, -0.0002791148435790092, 0.0003297932562418282], [0.0008803148521110415, 0.001363297924399376, 0.0006666654371656477], [0.000730273... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000546872772682243730788 | 1000546872772682243730788060277452175396156588705084868425803705668138177962748078968173440692179802330356354229182907843057301593447921407123592448447324 | 2025-04-16T16:06:08 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,630.818756 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8964655614076780225947446 | 8964655614076780225947446537938299942626374310511134476329402010289132033184592984005595462150786227853174159097936465906552510270647162130599707356830755 | 12608533191169551575620846771624484559592693994766330239005422126340398735273475409652769464519407987935151308782793462490772140195490311466866288740248043 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.050576686859131,
-0.8054876327514648,
0.18271997570991516
],
[
2.8525476455688477,
-0.032405342906713486,
-0.039777811616659164
],
[
1.7343870401382446,
-0.8064768314361572,
0.12380151450634003
],
[
0.6432216167449951,
-0.3002244532108307,
-0.217802286... | [
false,
false,
false
] | C9H14N2O2 | C9H14N2O2 | A14B9C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5185185185185185,
0.07407407407407407,
0.07407407407407407
] | [
6,
8,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_027__ix_3890",
"COMP6v2-B973c-def2mTZVP__natoms_027__ix_3890"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/7057/MD_2039356861737504476827057.json | null | {"dipole": [0.048139505088329315, -0.09832693636417389, 0.11099550127983093], "force-corrections": [[-0.0009535168064758182, 0.0002267527161166072, -0.00011849276052089408], [-0.0008779810159467161, 0.00031765183666720986, -0.0001425658556399867], [-0.0017542007844895124, 0.001145506277680397, -0.00018200802151113749],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000583648049699283074900 | 10005836480496992830749002175937594806684691685225751617287738517334053096956514789959921005365061504229809185390086262915103342062422955314798895673387708 | 2025-04-16T16:52:33 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,541.242703 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1199940356844330466846506 | 11999403568443304668465069753108120016792976859298808523431922378936085464660364562921217746034966865435369687061009159138385669139321562694607782619749111 | 8889693493454529678639465191585798511885858504378652907894703919503291639319298699828051178929797817801191920035970641323189982819982304401428154003946749 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.9618897438049316,
-0.35380426049232483,
-0.3351591229438782
],
[
2.434169292449951,
-0.8016889095306396,
-0.34576576948165894
],
[
1.7424088716506958,
0.5574813485145569,
-0.7232067584991455
],
[
0.27030491828918457,
0.7113295197486877,
-0.200487464666... | [
false,
false,
false
] | C8H14N2O | C8H14N2O | A14B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.32,
0.56,
0.08,
0.04
] | [
7,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_025__ix_2117",
"COMP6v2-B973c-def2mTZVP__natoms_025__ix_2117"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8653/MD_1037602785771080215488653.json | null | {"dipole": [-0.4664774537086487, -0.3370188772678375, -0.4539623558521271], "force-corrections": [[-0.0024967705830931664, 0.0008779394556768239, -0.0030473601073026657], [-0.0011414018226787448, 0.0007383442716673017, 0.00033206091029569507], [-0.0010332288220524788, -0.00033694016747176647, 0.0008087626192718744], [0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000676937962733053297717 | 10006769379627330532977171873940276729051239913994019282136657061787575038074654401420439795870381348445427501666777508515536355932657591217787145285537177 | 2025-04-16T18:14:35 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,843.036524 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5728047442830884392464076 | 57280474428308843924640765079187747047882427923846987059405669131189272892064081318011706168727740175082527890424268539212969813797251330731328634792462 | 5759082130122921413543546649600148314452427701214882176785378606787890105737089327140926334834805629038185959860764892860946503660626833541561559278959535 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.609140157699585,
-0.8686010837554932,
-0.37590038776397705
],
[
-1.3565150499343872,
-0.9521726369857788,
0.34470537304878235
],
[
-0.3074842393398285,
-0.3170013427734375,
-0.29450491070747375
],
[
0.975727915763855,
-1.0139214992523193,
0.0505500696... | [
false,
false,
false
] | C5H8F2O2 | C5F2H8O2 | A8B5C2D2 | [
"C",
"F",
"H",
"O"
] | [
0.29411764705882354,
0.11764705882352941,
0.47058823529411764,
0.11764705882352941
] | [
6,
8,
6,
6,
9,
9,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_017__ix_2838",
"COMP6v2-B973c-def2mTZVP__natoms_017__ix_2838"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1630/MD_5987937961946835609101630.json | null | {"dipole": [0.005863314028829336, -0.21939273178577423, -0.454634428024292], "force-corrections": [[0.0015594561118632555, 0.0006662780069746077, 0.00030150232487358153], [0.0008189293439500034, 0.0007498034392483532, -0.000283909059362486], [-1.1789938980655279e-05, 0.0006406893953680992, 4.869798885920318e-06], [-0.0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000671121594911547703403 | 10006711215949115477034037654126123415189785840143155127966936924919598965223386486878972036583902561572814948801411466325284952061442635703371491396556870 | 2025-04-16T17:21:11 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,407.320473 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8135512608735964336085615 | 8135512608735964336085615076112239875837051967657049233164471353024221242872765176859539953822317233950237694568476389999214925147771125217141814596402993 | 2300206438826374799452756128506843716061189227913666116186009180229915098868130183993879706077125671756191750731514481424677776261609559542792348612861528 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.46136474609375,
-0.4063665270805359,
-0.5012355446815491
],
[
-1.768175721168518,
0.48977354168891907,
0.381293922662735
],
[
-0.3151068687438965,
0.12489079684019089,
0.2274337261915207
],
[
0.5741434097290039,
1.1362682580947876,
-0.0704781040549278... | [
false,
false,
false
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_015__ix_4730",
"COMP6v2-B973c-def2mTZVP__natoms_015__ix_4730"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/3380/MD_9953326339744309101543380.json | null | {"dipole": [-0.01939973793923855, -0.27673467993736267, 0.33025065064430237], "force-corrections": [[0.0011686289217323065, 0.0003303753037471324, 0.00017310178373008966], [0.0012770721223205328, -0.0005655713030137122, -0.00012007256736978889], [0.00011264219938311726, -0.0003048225771635771, -0.00010398163431091234],... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000606494901993000450082 | 10006064949019930004500828967904410574459530650027740782753211803135999518422258148791553253139521524069536095360716004383761053120031480340392497197525000 | 2025-04-16T18:18:40 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,073.782639 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8074698596484942369082490 | 8074698596484942369082490413130179475249100293830691391758799139420862470138013282338371706689937109727555482445671978175470831373702112254638731465298196 | 5269967186292291760690701476482826166208834295073176774516559522645846704930163315330031392309057253032886859760888846102402324874948573322546330038750060 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8346259593963623,
-0.6637611389160156,
-0.4449326992034912
],
[
-1.497490406036377,
-0.25824907422065735,
-0.31797754764556885
],
[
-0.9234077334403992,
1.0112948417663574,
-0.8731329441070557
],
[
0.29169121384620667,
1.557322382926941,
-0.1278886049... | [
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-wB97MV-def2TZVPP__natoms_024__ix_3279",
"COMP6v2-B973c-def2mTZVP__natoms_024__ix_3278"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/6126/MD_4194294572473086397226126.json | null | {"dipole": [-0.23139981925487518, 0.09369660913944244, -0.4456065893173218], "force-corrections": [[0.0023021220695227385, 0.0007424714276567101, 0.00039672135608270764], [0.0017812011064961553, 0.00036856645601801574, 0.00021372879564296454], [0.00109629996586591, -0.0015326713910326362, 0.0012845270102843642], [-0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000660587288993823689026 | 10006605872889938236890260831890725293572747448651073980261836870869506362326846890443483080339190156194905252247403280296717506064009475274076776999062940 | 2025-04-16T18:29:13 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -50,708.638424 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2644445592976859152715713 | 2644445592976859152715713474157835169022721890387426097744052320472008113020243417920059213992631744732549101946889818193794544872635166535791965084392599 | 4570050771163822583866302351972807695186755990130966372394508309405394865948682612060660051193335539243445019183452692538171010755028020846396674953796392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.423208475112915,
2.0714540481567383,
-1.5865269899368286
],
[
-4.045600891113281,
3.2221460342407227,
-1.9878073930740356
],
[
-4.124034881591797,
4.311528205871582,
-1.3400267362594604
],
[
-3.2514493465423584,
4.559905052185059,
-0.1755482703447342
... | [
false,
false,
false
] | C33H35FN2O5 | C33FH35N2O5 | A35B33C5D2E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.4342105263157895,
0.013157894736842105,
0.4605263157894737,
0.02631578947368421,
0.06578947368421052
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
6,
6,
7,
6,
6,
6,
8,
6,
6,
8,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 76 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_076__ix_7",
"COMP6v2-B973c-def2mTZVP__natoms_076__ix_7"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/1705/MD_8079696671381091561161705.json | null | {"dipole": [-0.19088050723075867, -0.565307080745697, -0.8284683227539062], "force-corrections": [[0.0008399278158321977, -0.0007408499950543046, 0.0019874353893101215], [0.0005691371625289321, -0.00029587099561467767, 0.0008333232835866511], [0.0008635568083263934, -0.0009688102290965617, 0.0005381269147619605], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000678482678165196481196 | 10006784826781651964811963541870505870896031253260289958646209484900005811228556455839751623437202648290071552099191621229216042569750099266447978282419755 | 2025-04-16T19:07:41 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,650.733805 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5159966520791170921014786 | 5159966520791170921014786456044263489968793140352688240680679704556541222350031742741961023998091061478658455203336639273296604043507524090678442339746125 | 12190447668874340388888834101326580462860673816023923917549086079518623706675550226977672686634258583501607573528202026614825848997268249131178572836456443 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.684986114501953,
-0.2921806871891022,
0.2907746136188507
],
[
2.288240909576416,
-0.3952728807926178,
0.49223092198371887
],
[
1.6580901145935059,
0.40775999426841736,
-0.6599130034446716
],
[
0.18130037188529968,
0.3655700087547302,
-0.455580562353134... | [
false,
false,
false
] | C6H8FNO2 | C6FH8NO2 | A8B6C2DE | [
"C",
"F",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.05555555555555555,
0.4444444444444444,
0.05555555555555555,
0.1111111111111111
] | [
9,
6,
6,
6,
7,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_018__ix_3647",
"COMP6v2-B973c-def2mTZVP__natoms_018__ix_3647"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/0664/MD_3634250396109685285620664.json | null | {"dipole": [-0.4703933894634247, -0.591321587562561, 0.13432705402374268], "force-corrections": [[-0.0008050248143263161, 0.00018577423179522157, -0.0002567708434071392], [-0.0012514361878857017, 0.00028105181991122663, -0.0004005631199106574], [-0.0009501228923909366, -0.00037759175756946206, 0.0005189104122109711], [... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000657992304207989581392 | 10006579923042079895813921118683025337505008840267469085903218300659894817359455103278845686332412026202819044124815292488676763521834248012524543910921057 | 2025-04-16T15:45:08 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -18,496.464124 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1272848561077989689228314 | 12728485610779896892283142498081067809058465691068980250698005377784604371514598994742013738610881544860602041518912790835438550204013037984520945164094781 | 2622274693540065081332553552930855748079696996545635736979612157200725015654457552221131143494459146469001307876767367276539272123284710897025690640026455 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.369472026824951,
0.2839365303516388,
0.15358957648277283
],
[
1.1120027303695679,
0.2804383635520935,
-0.02170790359377861
],
[
0.2629305422306061,
1.3528319597244263,
-0.3716243803501129
],
[
-1.0704081058502197,
1.4478756189346313,
0.2428935766220092... | [
false,
false,
false
] | C3H5N3S | C3H5N3S | A5B3C3D | [
"C",
"H",
"N",
"S"
] | [
0.25,
0.4166666666666667,
0.25,
0.08333333333333333
] | [
7,
6,
7,
6,
6,
7,
16,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_012__ix_845",
"COMP6v2-B973c-def2mTZVP__natoms_012__ix_845"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/5740/MD_1155560289592498371285740.json | null | {"dipole": [-0.35377269983291626, 1.0010603666305542, 0.11594333499670029], "force-corrections": [[-0.0017007671995088458, -1.1003817235177848e-05, -0.00011523489229148254], [-0.0017226312775164843, 0.00012583241914398968, 0.00012413733929861337], [-0.00031240598764270544, -0.001249763765372336, 0.000384853919968009], ... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000626653068047389623625 | 10006266530680473896236252429905582143290746693420217879113483977449216479525050033040362529076745172896603958885092614948508602540099446272733442725868517 | 2025-04-16T18:07:46 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -37,908.859394 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264960895322430532392597 | 1264960895322430532392597799861532345165914323137813399078947885894252083940639145733629902271767036417467800739427781317339005553774364113177467208647150 | 11556726930861750989390794212165485107079999484340206091703101306932970004135350602445380074459018984918028029423152261218335328132190812773078648439459832 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.591620445251465,
-1.8344686031341553,
1.7342172861099243
],
[
5.454941749572754,
-1.1151447296142578,
0.6474071741104126
],
[
6.578269004821777,
-0.41058480739593506,
0.3368412256240845
],
[
4.219661235809326,
-0.5884721279144287,
0.09398104250431061
... | [
false,
false,
false
] | C20H19FN4O4 | C20FH19N4O4 | A20B19C4D4E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.020833333333333332,
0.3958333333333333,
0.08333333333333333,
0.08333333333333333
] | [
8,
6,
8,
6,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
9,
6,
7,
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_048__ix_292",
"COMP6v2-B973c-def2mTZVP__natoms_048__ix_292"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2758/MD_4646482216029568139242758.json | null | {"dipole": [-0.5818175077438354, 0.7225952744483948, -0.5548452138900757], "force-corrections": [[-0.0010676971869543195, 0.0007626554579474032, -0.0012499074218794703], [-0.0013152556493878365, 7.816054858267307e-05, -0.00023926074209157377], [-0.0012209286214783788, 0.00010639480024110526, 4.454249938135035e-05], [-0... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000655158409715237265165 | 10006551584097152372651654453599140198236807862300056402590799952190411781930274161411613443296411291440589516556654937030945950088782338358438014059086956 | 2025-04-16T15:44:28 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -32,459.239138 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8270942823776698546273405 | 8270942823776698546273405142295470426999623120248972881261036547795686775795087116498014175054268544431604891196760704339717751682165818976863266405628221 | 13382567338256747539661948152599228074308304166526676222042799334680908229466190836032758388819379951187528060992716210166931451119310624273870115502553846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.2512552738189697,
0.6072801947593689,
0.29007115960121155
],
[
2.309142589569092,
-0.918677031993866,
0.11629565805196762
],
[
0.987112283706665,
-0.3549092710018158,
-1.002068281173706
],
[
0.045252300798892975,
0.6634780168533325,
-0.4103162586688995... | [
false,
false,
false
] | C6H10ClFS | C6ClFH10S | A10B6CDE | [
"C",
"Cl",
"F",
"H",
"S"
] | [
0.3157894736842105,
0.05263157894736842,
0.05263157894736842,
0.5263157894736842,
0.05263157894736842
] | [
6,
16,
6,
6,
6,
6,
6,
17,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_019__ix_823",
"COMP6v2-B973c-def2mTZVP__natoms_019__ix_823"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/8184/MD_3998405644665111140308184.json | null | {"dipole": [0.45024222135543823, 0.20353321731090546, 0.040836818516254425], "force-corrections": [[-0.001988945296034217, -8.673041156725958e-05, -0.0006538210436701775], [-0.003899535397067666, 0.002481754869222641, 0.00015518727013841271], [-0.0008940511615946889, 0.0007549586589448154, 0.0015461960574612021], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000657597830475951352148 | 100065759783047595135214817777080178849329033715842751175238633916124550510558406167295366259756851794262933620254730584498289730500430958677613528166097 | 2025-04-16T15:43:58 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,546.201366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6455176876492067740839571 | 6455176876492067740839571254229776421880027765279671977450132195055428538770951550933997037299950625392531538327621286802346896512812811391837559478054492 | 6629128901812870103956862401778080462751436044249495172973225511915342413075009097423153862716351508877984561201428727202102942687519441615630300155765019 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.208089828491211,
0.21387992799282074,
0.16527152061462402
],
[
-1.982638955116272,
-0.6500622034072876,
0.24500447511672974
],
[
-0.7346453070640564,
-0.29580891132354736,
-0.06248628720641136
],
[
-0.43206149339675903,
1.2028688192367554,
-0.34899222... | [
false,
false,
false
] | C7H12O2 | C7H12O2 | A12B7C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5714285714285714,
0.09523809523809523
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_021__ix_5162",
"COMP6v2-B973c-def2mTZVP__natoms_021__ix_5162"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/9910/MD_1175504608539072912169910.json | null | {"dipole": [-0.4838927686214447, 0.32671043276786804, 0.39880064129829407], "force-corrections": [[0.0016435259021818638, 0.0001049264901666902, -0.00023837258049752563], [0.002041660714894533, 0.0009531841496936977, -0.00018191541312262416], [0.0006955573335289955, 0.0006245417753234506, 0.00040101667400449514], [0.00... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
PO_1000637551992601774477055 | 10006375519926017744770559072765918731807590150902733896491334252630501866042720710415909758706771594164423916063869025979848978440095478238348132013332826 | 2025-04-17T18:37:27 | DS_m6etjqhlu40m_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -16,115.668433 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6006712279598992604010442 | 6006712279598992604010442870434877218588696972030211684742235457000199905839605091367985559879133458704618458545736159634096114593167602527822615664900111 | 5169076620921628351175638943890618910808678879762304513426415052031586864207976652846057183830824466210334623741171063240626401210944086775671798356354578 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7181346416473389,
0.9146923422813416,
2.061314344406128
],
[
-0.6511881947517395,
0.1426883041858673,
0.7906709313392639
],
[
-1.305708885192871,
-1.3396239280700684,
0.4805578887462616
],
[
-2.3135952949523926,
-1.379451870918274,
-0.6297714710235596... | [
false,
false,
false
] | C9H17N3O | C9H17N3O | A17B9C3D | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.5666666666666667,
0.1,
0.03333333333333333
] | [
6,
6,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_030__ix_1291",
"COMP6v2-B973c-def2mTZVP__natoms_030__ix_1291"
] | null | data/MD/0480/MD_5357386503770192112730480.json | data/MD/2013/MD_1179991823033478979642013.json | null | {"dipole": [0.6792501211166382, 0.34265992045402527, 0.3458561599254608], "force-corrections": [[-1.2162213351984974e-05, -0.0017039362573996186, -0.002963403705507517], [0.0010688859038054943, 4.547602293314412e-05, -0.0009320061071775854], [0.0007369988015852869, 0.0021999471355229616, 5.5247743148356676e-05], [0.000... | {"basis-set": "def2TZVPP", "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%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.