hash string | 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 | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4079746687906820818974352815640885956628223253640736439077730079152480500441685833529171357078820281039808810687683317079200360343457644168837095928630084 | PO_6519360766437363740644931 | 6519360766437363740644931610615575522633456004788970738918992056264278025011866094357882800896572951817975868865325168602306766872922369152669098811781792 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,388.877677 | null | null | null | null | null | null | null | -24.689257 | null | null | null | CO_1313760951891981841733081 | 13137609518919818417330817448877299068286558494793027663957426264317330065972604038430423637554618445138556743271784881994364689154449819610813786554116044 | 7334499894567431535740957991150493307465745570497115207740600920044967813362069639421731796561757356229481204348544821682952911817547211127230668257427596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.665115679802,
-0.111316620365,
-0.006930908882
],
[
-1.18566296013,
0.710467755415,
-0.003065528102
],
[
0.004553041229,
-1.039114982859,
-0.000063481233
],
[
1.726029163793,
-0.927424773539,
0.004628192124
],
[
2.334481522663,
0.795359948... | [
false,
false,
false
] | CH3FSSi2 | CFH3SSi2 | A3B2CDE | [
"C",
"F",
"H",
"S",
"Si"
] | [
0.125,
0.125,
0.375,
0.125,
0.25
] | [
9,
16,
14,
6,
14,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524488"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3441359249325417755763891507744480912929529887861256772971460116837387938633946583419767116141598991684346736936450206294003207775744001317637571594026337 | PO_1134407140065890473290496 | 11344071400658904732904964935069725040522266701621148221855673009455952670113726345082541065059622853699808856930055367125864544342700506770010713094611091 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -33,704.250254 | null | null | null | null | null | null | null | -25.749016 | null | null | null | CO_1961167984468920237260167 | 1961167984468920237260167028278679612847073839059543174890041164561638065026241598564760234476297697857853807996742090334007873740585132191129214144324633 | 5847731912458398860775818337870006661470293076471993876491529408456856628331325238455596301246352618211595498280887977098862748270888199453359679143932363 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.384726630882,
1.235056867413,
-0.12972179072
],
[
-1.712889522203,
-0.224141359226,
0.161573515606
],
[
1.167500445646,
-1.273339295431,
0.149323410069
],
[
1.601101919313,
1.244532254239,
-0.139913839736
],
[
-0.522535511412,
-1.154679613... | [
false,
false,
false
] | H4O2S2Si | H4O2S2Si | A4B2C2D | [
"H",
"O",
"S",
"Si"
] | [
0.4444444444444444,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111
] | [
8,
16,
14,
16,
8,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524489"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7370000261259369404937926711238978447458174920998522340108446847528946042296321332406872431772295693359625635061310692538128569325442163190784028484284597 | PO_1171611473458157723422786 | 11716114734581577234227864726909229468336836107627876552306848043876452822930336100057286497885823306751430429220794770408438141170472840326457522445604121 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -38,557.840617 | null | null | null | null | null | null | null | -32.882172 | null | null | null | CO_1124324054949307583041261 | 11243240549493075830412614102601616164104234009119942012495399113585640515575585024848910704409164688674027553441251027023136448759164391252422062327267008 | 7058306389000049218599256257706086295228741971378618529008375091007005340341629625124172464437375248763019867345761822478518731258245667790702294555946803 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.363855033212,
0.200228458373,
-0.001668677931
],
[
-1.636790955246,
-0.524191205592,
0.003927655838
],
[
-0.34518944937,
0.391999993557,
-0.002980980162
],
[
1.374894326794,
-0.951840803065,
0.007347905456
],
[
2.946041631604,
0.5358121407... | [
false,
false,
false
] | CH6S2Si2 | CH6S2Si2 | A6B2C2D | [
"C",
"H",
"S",
"Si"
] | [
0.09090909090909091,
0.5454545454545454,
0.18181818181818182,
0.18181818181818182
] | [
14,
6,
16,
16,
14,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524490"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8520165292632585994361614867346945163482863330840377906058953634855921160683903830775669279161743973092861891365742551863644270840695684589811203422878176 | PO_9070029453504457895741553 | 9070029453504457895741553552042520281680012626310182263754936890808953172374717748083551909599762588027804110656112660454593949585876304264497968503523371 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -35,086.141384 | null | null | null | null | null | null | null | -33.823386 | null | null | null | CO_6735337818672079326183122 | 6735337818672079326183122289483166610585007566122536850580682861789800323405789460814531677224824078051231499502617257738122970791474134182391250482231455 | 6818729600321866044722785180309280645022020103814723019348121501620804403504293575108147358473960151316346459261222061479862505671086056488685084566141824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.602359315067,
-1.360310845384,
0.456743798774
],
[
-1.348287679752,
0.385132585893,
-0.31028269326
],
[
-0.712303462144,
0.205237515962,
-1.537100527058
],
[
-0.357494855778,
1.441960873045,
0.780149459267
],
[
2.633454875453,
-0.428387226... | [
false,
false,
false
] | CH6ClFSSi | CClFH6SSi | A6BCDEF | [
"C",
"Cl",
"F",
"H",
"S",
"Si"
] | [
0.09090909090909091,
0.09090909090909091,
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
] | [
14,
6,
9,
16,
17,
1,
1,
1,
1,
1,
1
] | 11 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524491"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9347882918454405168573339012536701098489834618961190659234817851959146953662669211381843642631273706931910731828604032459535695270156955205885980260901575 | PO_6079220015254073804620313 | 607922001525407380462031375926155771242318899213591651151635196540671655723550045804121199742901525220883181796240970807303561846155489436676526736455184 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -15,076.656297 | null | null | null | null | null | null | null | -43.34176 | null | null | null | CO_8306931467013324421431392 | 8306931467013324421431392287465809165092960081915720207718039869384216927351022457060946054742087116663608435372588901888101169923303828971913228000981638 | 8122898827599635848699377587233707806166290943064860924963118857548790235048390557908200162381793273718773824073110523997205798561873104316445897969217682 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.474670210125,
1.392795869287,
-0.151366893247
],
[
-1.022128524031,
1.188381730746,
0.023762505749
],
[
-1.307547136024,
-0.311388856963,
-0.096091518227
],
[
0.336844236047,
-1.110674031678,
0.087003544491
],
[
1.412452825529,
0.4223164477... | [
false,
false,
false
] | C4H6S | C4H6S | A6B4C | [
"C",
"H",
"S"
] | [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
] | [
6,
6,
6,
16,
6,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524492"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7114099280560255081816018490797984332949355322254713285051057309533208709347390770969895392520404238574795929638774018454947692089971427978920693336091794 | PO_5106675541106679572612888 | 5106675541106679572612888525547487016842347702807693671759405980996218238474400078288756546547761435933907605932688632459515068461338696113076053380538370 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -37,974.023121 | null | null | null | null | null | null | null | -24.476822 | null | null | null | CO_2405277252018926954797123 | 2405277252018926954797123920337156015928121817892989595658374571917161781793953702909273930669203401389252435596819633044971058195251295253360743873896269 | 3632293316296618095675733275235988495808158459708740637060998685363093637883257633353557761211412738768152030501012776750633271906524463807258059240889285 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.12840944381,
0.299256739603,
-0.734786488443
],
[
-0.604253229012,
0.651536273354,
0.807661825807
],
[
0.417379717526,
-1.403863425629,
0.883377584801
],
[
1.354927988404,
0.000146446279,
-0.32437193801
],
[
2.213275394577,
0.849024635488,... | [
false,
false,
false
] | H3OPSSi2 | H3OPSSi2 | A3B2CDE | [
"H",
"O",
"P",
"S",
"Si"
] | [
0.375,
0.125,
0.125,
0.125,
0.25
] | [
14,
16,
15,
14,
8,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524493"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8603071028773576822525390734013542352201685126637223982877018755984667662576356964300841059014245179544776810382795583989032164105340500317804189444798221 | PO_9468275619262360242136970 | 9468275619262360242136970577253125670422935408862801166709359248765447738113869094874528790332345085965798443645069217006909812775753619841625052309864620 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,661.188265 | null | null | null | null | null | null | null | -23.604932 | null | null | null | CO_8214174031206872404883723 | 8214174031206872404883723419380510289497842937278189694326433536832218902402028293963050508964569975029893898209920399597357614307830499120347446914295415 | 6056672477168325681971464542161964507688781852447051246300672419754925554330180308883825419363160197945770188334655325207581487663320012166287569807037683 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.587186649583,
-0.891002229748,
0.25339032034
],
[
-0.372895785123,
0.892204306383,
-1.540422915103
],
[
-0.826494236943,
0.998226552177,
0.449183184913
],
[
-0.858905125502,
-0.614298492119,
0.972662482667
],
[
-2.060603797269,
-1.279318386... | [
false,
false,
false
] | H4O2S3 | H4O2S3 | A4B3C2 | [
"H",
"O",
"S"
] | [
0.4444444444444444,
0.2222222222222222,
0.3333333333333333
] | [
16,
16,
16,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524494"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
13396029452367276166510267404953896203283118718747167808287864611985867312217354864368752161547708965777527924471232128466345610390844965696974942379686986 | PO_8501170511334409689728822 | 8501170511334409689728822642382075918835704939664777558610380873657184007041117704907663264410446468109151002482399722618374171327910218959946113986358317 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,415.387796 | null | null | null | null | null | null | null | -38.977537 | null | null | null | CO_9480138583544827853675559 | 9480138583544827853675559950186156671771714416500362371083419590513703127287173011235640300641313484438857340284165252190902404880546001176747912217038288 | 10721474329601166016281265681953774370878999643219306401702256193715599715105415239001138225290903827482071639579559967417550016119933242387835187094738347 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.154046584502,
2.028030194904,
0.365015363501
],
[
-0.187098380686,
0.86160815132,
-1.065066219501
],
[
-3.096102271351,
-0.694191896201,
0.643001527769
],
[
0.846296329932,
-0.860836293558,
-0.327139393948
],
[
2.640876040867,
-0.201715088... | [
false,
false,
false
] | CH8P2S2 | CH8P2S2 | A8B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.07692307692307693,
0.6153846153846154,
0.15384615384615385,
0.15384615384615385
] | [
6,
15,
15,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524495"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9153876619054494626167097050911316089933025624335870527426818749416565242018530550269438400732411857773711194653304078990654995830398397301191550329255668 | PO_8673529193958853495684769 | 86735291939588534956847698161111067074094858931755881440642177326430258927509525637449174201085202559834615967548784674532600826861462936351700875843874 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -48,325.556089 | null | null | null | null | null | null | null | -24.608938 | null | null | null | CO_1071220989750745225087131 | 10712209897507452250871319178432618104568296983248028879052821096453969397156320916166509593866894107371217066074141691365820519974305169875225048490208095 | 11822350594922799706841766658783252542102876238512293384231786507483072407558182951762772387016557445644669376324241177151532876386647197479018393512238945 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.898078689648,
-1.088393021505,
-0.500859899021
],
[
0.421153113935,
-0.276937782737,
0.785956833103
],
[
2.081344890373,
1.058335245875,
0.063294233881
],
[
-0.609605679387,
0.876791620333,
-0.936291667904
],
[
-3.410811074824,
-0.364576045... | [
false,
false,
false
] | H4S3Si2 | H4S3Si2 | A4B3C2 | [
"H",
"S",
"Si"
] | [
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] | [
16,
16,
14,
14,
16,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524496"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11223232506312500977168546321057361424922653020400688347291509847397740657923931082367296962754280028767450620450705714397932506588256903848718858775097014 | PO_2021062692711437661532727 | 2021062692711437661532727612876835938710171081950052038781633057263642109297382976423944429970669752234353097253013817566384817298694146427550830484886739 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -28,791.564667 | null | null | null | null | null | null | null | -42.594927 | null | null | null | CO_1006344432304161831251655 | 10063444323041618312516554596213464009196912150852789836091590325635276867888469368930739902624863571000619705999020255499296195892555795793571966319358340 | 9433851090406371220369338320669759158147967184237463410941907468535806011495553667734742479537123096242206715577997531703030698707812845427781124287870334 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.305020159447,
-0.590787206562,
-0.205707439303
],
[
1.240524947003,
0.268794165259,
0.704816093383
],
[
-0.016761876427,
1.283501880789,
-0.278192600107
],
[
-1.720781613545,
0.760222037641,
0.338358328113
],
[
-2.137086766027,
-1.060727640... | [
false,
false,
false
] | C2H8SSi2 | C2H8SSi2 | A8B2C2D | [
"C",
"H",
"S",
"Si"
] | [
0.15384615384615385,
0.6153846153846154,
0.07692307692307693,
0.15384615384615385
] | [
16,
6,
14,
6,
14,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524497"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10197193214072799294449375415811575942974894362708929941315892594110059674657995545643011948535391972032897843824457452289858622015297553028010862421752756 | PO_1100872417374987421807440 | 11008724173749874218074409137076565126101850059621741283148226637889190741129329385988540262890472455545051804799750847803663269068897050298620883291095331 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,185.289098 | null | null | null | null | null | null | null | -37.874112 | null | null | null | CO_5394342808477227040527047 | 5394342808477227040527047233863405551402767100600448230045207144029698528469249600339009152357401393340546281838246545682744741243751178170319387422790368 | 1007723824457430038549546747668148906578480689611210731617665738884641911078453145345620612908221310496901964186052841706209712092427749255713540557105253 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.695637351702,
-0.501866569599,
1.356554048568
],
[
-1.698235102794,
0.76705458947,
0.328232051982
],
[
-0.573051611659,
0.698772241257,
-0.880616519957
],
[
0.664640223103,
-0.652063855361,
-1.404565172143
],
[
1.938551272364,
-0.208636070... | [
false,
false,
false
] | C2H7PSSi | C2H7PSSi | A7B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.16666666666666666,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333
] | [
6,
16,
6,
14,
15,
1,
1,
1,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524498"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12865503891603504600747292709381618505199238029818389864422905249535298243971931217630507855998742844579048108349248091259603025191160812297479384087497632 | PO_9289384678481739910742850 | 9289384678481739910742850073863031770780425017361269281054038026526862213234405947355093924400636206145472462039037617820241358411589078383404361405980105 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -24,876.985344 | null | null | null | null | null | null | null | -40.401441 | null | null | null | CO_4474811971865007380889166 | 4474811971865007380889166376459681354267192084141980811086330200213330589323583598989996687298312017650689124956601116388861799978110041139854499987250239 | 1077560667700474213550102073520047750240908874624948845843655797902406761269463353260661074950900439780751498606754410411869616421415232825475501152617530 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.113233660335,
-1.408036553067,
0.770764279351
],
[
-1.158547629414,
-0.083150382703,
0.14128499633
],
[
-1.309902444709,
-1.243665480477,
-0.74410524688
],
[
-1.096063773222,
1.513978850532,
0.306483530451
],
[
2.470952311315,
-0.313991222... | [
false,
false,
false
] | C3H6S2 | C3H6S2 | A6B3C2 | [
"C",
"H",
"S"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
6,
6,
6,
16,
16,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524499"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10945207888229939380127290070781583621168264733467485074235838014831453491391421732608679621630509818644099768419947751933444795029964228769982136436635492 | PO_6274708416217066940534275 | 6274708416217066940534275904568033229125786522909071813704871385612612656517447338545860458791962749745790859174195044340222275760305481741084665752199893 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -95,565.288831 | null | null | null | null | null | null | null | -32.476477 | null | null | null | CO_6471023468529684332576849 | 6471023468529684332576849632102803981980090967157368897151284285706897679278408132979120423869599645139606635076276794413457801779948974704125287100745278 | 2414028783479483510294554249513164265916847960587233663250708215536652665218662661393700181175542821096052025320055403520603945390715013165577474461484943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.399795302357,
-0.877003182072,
-2.280308861465
],
[
-1.92684050009,
-0.946063738729,
0.301527074275
],
[
1.522148859405,
0.372450849894,
1.191221915044
],
[
-2.101384187738,
0.82330013529,
-0.030123128172
],
[
-2.212429814683,
1.09985835826... | [
false,
false,
false
] | CH6BrFS2 | BrCFH6S2 | A6B2CDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.09090909090909091,
0.09090909090909091,
0.09090909090909091,
0.5454545454545454,
0.18181818181818182
] | [
16,
16,
35,
6,
9,
1,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524500"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1794987748999479755952813627236974280191293762190979764187696695037795026702124758552978784522821901601228205456893042393957662259614050443191676426177119 | PO_5592101075150491679067307 | 559210107515049167906730721302803264166990522833009012223289423265377515467732444812937898045567351433961357268710343228637674556976764738555528571376696 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -48,222.453402 | null | null | null | null | null | null | null | -29.136532 | null | null | null | CO_1121958552476557465781494 | 11219585524765574657814940678215781183560435184011399423694940672649468522527905701609457763538324898831447284654718705259807361679125110371767855585522252 | 2545510727988050656686863674917696356967223625408506411963925786909404088786170227544876893392323688793469390189830525315423640801314075731596552894902291 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.712899357545,
0.83303687243,
-0.354841366329
],
[
2.294847204579,
-1.151326637844,
0.426136006872
],
[
-1.161334664803,
1.228070653592,
0.387203802121
],
[
-2.915351830428,
0.007241379542,
-0.099745897659
],
[
-0.873679763452,
-0.8192254846... | [
false,
false,
false
] | H6P2S2Si | H6P2S2Si | A6B2C2D | [
"H",
"P",
"S",
"Si"
] | [
0.5454545454545454,
0.18181818181818182,
0.18181818181818182,
0.09090909090909091
] | [
14,
16,
15,
16,
15,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524501"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
2950487001791653038689350507929296999496283058732405993879415425299033511728856515178565549287052008275413735133878579780111396839755326822571113286006405 | PO_2995171342975865765774340 | 2995171342975865765774340558842298678223291222007304056334281743001051544410882640262207209855221742071796731706429656482260813600297120386922469355695068 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -21,847.655508 | null | null | null | null | null | null | null | -24.71502 | null | null | null | CO_1262429160691017958806409 | 12624291606910179588064095947602535304051195379928732787673695738549162915350339418781955780110771306477692666286172016883104877276356300959739939855826554 | 11253388910673232711473840132349372591841501253929047202862315826471135570692683969361330196783510288298832611057916446202726694058910463581449422996966210 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.172934376372,
0.018124871348,
0.013274150913
],
[
-0.444421928344,
0.079488119588,
-0.135225396165
],
[
0.567759791042,
1.079298827059,
0.191521919672
],
[
1.8336554162,
-0.16257084587,
0.256969883004
],
[
0.546331005256,
-0.750827249793,
... | [
false,
false,
false
] | C3H2SSi | C3H2SSi | A3B2CD | [
"C",
"H",
"S",
"Si"
] | [
0.42857142857142855,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285
] | [
14,
6,
6,
16,
6,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524502"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11745947809705187540507044285310072798463431317130961891601507321804376344983426609491820815189721274486285271452770755531857085007782994797688121914871998 | PO_6862682458007425642795725 | 6862682458007425642795725905458170845740643005898497114035971316537892091574609225208877107592737671359161646616800572229741652897038758877017429772732190 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -45,418.33236 | null | null | null | null | null | null | null | -17.265683 | null | null | null | CO_1703779229872616420818131 | 1703779229872616420818131082158266294973199777034466790095260138824280996684346976943406006131390372501544922975937058689632036966277092697943201194704249 | 1635124014017737890688090228672880987812744026582061329700009721077573352741864607969406389518304454961348839001696115387889359169945203203579639349783475 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.381511526107,
1.686702624262,
0.418755127795
],
[
0.026818851625,
1.305984141482,
-0.970011568125
],
[
1.287751252716,
-0.273556146976,
-0.845718161786
],
[
-2.48936776505,
-1.125370228023,
0.51025295009
],
[
1.474411574734,
-0.68932234583... | [
false,
false,
false
] | H2OS4 | H2OS4 | A4B2C | [
"H",
"O",
"S"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] | [
8,
16,
16,
16,
16,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524503"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12411950699350363656330190453994224212588123935491297132465718438045959168572288490695659890958944630990084703853647687620653109733836650364232901774004186 | PO_7979356407600063527656403 | 7979356407600063527656403226363652015910802679792015857777091787092281188004314699038541347779621819781210573970568804446250327133431687947301864877537994 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -34,121.489306 | null | null | null | null | null | null | null | -29.767523 | null | null | null | CO_1181948546761839440396071 | 11819485467618394403960718601341792714854241549356023209772750102810922691030171539187320977925731226506744921615352627355135478664555269399959311300556477 | 2310251411013596006925213443789542984548773712252046842411673389090079320181900771146412370952193478680196669906353441780730012089453043417239203948540802 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.427711167517,
-0.28804292661,
-0.089937024103
],
[
-0.772516978475,
-0.003634967167,
0.437915670359
],
[
-0.344715747118,
1.06168466174,
-0.208373527262
],
[
1.344357882593,
1.478290141583,
0.052923978201
],
[
1.447305695772,
-1.6487084888... | [
false,
false,
false
] | CH5OPS2 | CH5OPS2 | A5B2CDE | [
"C",
"H",
"O",
"P",
"S"
] | [
0.1,
0.5,
0.1,
0.1,
0.2
] | [
16,
6,
8,
15,
16,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524504"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7522355974091198286086081642104786190799876043826420639008049588709279595947595660878610499230574774024438942884091904894187803004753018742095876704161026 | PO_2630136797107658087104914 | 2630136797107658087104914510743836534866921477728162017376622599364353841003955455194721299134672442856807827424329129846035749685940571735033491330730309 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -16,017.99831 | null | null | null | null | null | null | null | -26.739732 | null | null | null | CO_4458386322206044006300379 | 4458386322206044006300379962244608718155151605137527426102472687526146398087016826560859525601590071851945671737485775909800882199212846706766437120230340 | 8061173648468491562380623892257046352898670227455237000343899241273210200106013035730191624683428724737798385698250496248072178731318293057714191050745337 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.953570064709,
0.150178320434,
-0.733216992866
],
[
-0.297727392922,
-0.916960228791,
0.019991085943
],
[
-1.18360881221,
0.542662013928,
0.062771624779
],
[
0.128220886736,
1.14820091171,
-0.011527568847
],
[
1.144241576592,
0.235652330172,... | [
false,
false,
false
] | C3H2OS | C3H2OS | A3B2CD | [
"C",
"H",
"O",
"S"
] | [
0.42857142857142855,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285
] | [
6,
16,
8,
6,
6,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524505"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
2612864597786919342795330172488258237841159629814996838676869776912092184688059952367544573615172567583946121989757810324457052403562193464860731220932380 | PO_6226516656474213594417813 | 6226516656474213594417813579740768891061438097749568117133736923184278418561812163011823689442989223441975106018923499195032253769642319704611239497838760 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,826.822149 | null | null | null | null | null | null | null | -24.692152 | null | null | null | CO_2347950589720434420186596 | 2347950589720434420186596168296121960403378594941968984841101997876066570721360708742316846728313055971497284770280920423048896920610155919030783987559227 | 3247841170712918594948596436343158299800662666734479562062442526809532235485164555430006200450786992263950183164880486826324311275474662803961074485905152 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.235928198545,
-1.182015984534,
-0.357477521061
],
[
-0.089979443602,
-0.011228177854,
1.179965886299
],
[
0.155298503262,
-0.058361903447,
-0.753807623667
],
[
-0.576786146357,
1.57246267125,
-0.320579903573
],
[
1.966202125624,
-0.3243368... | [
false,
false,
false
] | CH3P3Si | CH3P3Si | A3B3CD | [
"C",
"H",
"P",
"Si"
] | [
0.125,
0.375,
0.375,
0.125
] | [
15,
15,
6,
15,
14,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524506"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
5476130755409811696490093726142684989276066232127181752597231297662178934669487528862180994433062920749297814013125666531032710600832922249283123405222573 | PO_7012013697389291055343475 | 701201369738929105534347573876773636780502935291230458588916594596157780514436465157341251798061769471741627718552809322179124287583441379719398970189662 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -24,723.861521 | null | null | null | null | null | null | null | -20.880476 | null | null | null | CO_4033177392966580531860397 | 4033177392966580531860397331507223021816767152328599630622634292042927019014885243723735598452505253605968660100216061409497115930671959615852352655937091 | 10134304674416887871095947869480816666907227707677621883205797367690428814157385686757089341615527391384198245747494530673009161340266096387857042433728790 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.255422630259,
0.523496782078,
1.456180045191
],
[
1.721644455336,
-0.240412097639,
0.732178668107
],
[
0.620048911148,
-0.748995771462,
-0.812296023556
],
[
-1.077456092739,
0.429310054908,
-0.487999578409
],
[
-2.285327868338,
0.3794851671... | [
false,
false,
false
] | CH2NOPS | CH2NOPS | A2BCDEF | [
"C",
"H",
"N",
"O",
"P",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285
] | [
8,
7,
16,
15,
6,
1,
1
] | 7 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524507"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11175823818598900661773062910002704473849034883537237471581440917124112760537143427021812924398407191779299774513100824033672184595551534090130000736370558 | PO_8526820540104884988752039 | 85268205401048849887520392392168517592448747186890640016247115359772125504135278007179748884597171099337048755057751166921473795006718683573778877752153 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -37,902.151516 | null | null | null | null | null | null | null | -32.954838 | null | null | null | CO_9890445574693067082917284 | 9890445574693067082917284952285767608128474918176718341558489592901622367250599361906382817692733079411033021973177572412177033631602250391601063055135534 | 564857061587343341519780562801124220334277308813196231674536161353604294797560580094427040547133528234378737850172964627858851091851128819832570140363768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.792108832115,
-1.294420983977,
-0.078706776969
],
[
1.548632836426,
0.725247774784,
0.68399176077
],
[
-1.636252291311,
-0.515473280275,
-0.446455976855
],
[
-2.727815788984,
-0.048270856891,
0.779546847845
],
[
-0.374472854501,
1.419386479... | [
false,
false,
false
] | H7OP3Si | H7OP3Si | A7B3CD | [
"H",
"O",
"P",
"Si"
] | [
0.5833333333333334,
0.08333333333333333,
0.25,
0.08333333333333333
] | [
15,
15,
15,
8,
14,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524508"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10466633933913307543037078004819540659606666350153552067689172969700786453323820438410324216773351330874459716685001705595961756522068913902479445124441878 | PO_7456972859984936993941895 | 7456972859984936993941895532364226549691188993661663504888677479782991709683887454254903036091219366459637559270706069345181678528111273470877937990111209 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -20,354.418875 | null | null | null | null | null | null | null | -37.553915 | null | null | null | CO_6270180228241080825713702 | 6270180228241080825713702545806677652771884512034486014674656832950733856906650856349716822972382298257704343063774138019367274379612405117972758781789756 | 5651075039687919058800114447770969763930261139965673560930298276705786916591385171775505209290570680209204846081431038161177660811048514731948617656968024 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.936214079698,
-0.15526712084,
-0.000322023648
],
[
0.582201407826,
-1.426412463712,
-0.005886154706
],
[
1.541925136716,
0.117363356908,
-0.000106793857
],
[
0.21737757036,
1.223360970223,
0.004797387976
],
[
-2.270444343422,
-0.1562030053... | [
false,
false,
false
] | C3H5PSi | C3H5PSi | A5B3CD | [
"C",
"H",
"P",
"Si"
] | [
0.3,
0.5,
0.1,
0.1
] | [
6,
14,
6,
15,
6,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524509"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3538730504870487794446368565392470198752769847354436908849905861318024141989078377316155645200417685049025990213114668894145217468390599639355144369935492 | PO_7946558933477971967507562 | 7946558933477971967507562694032460441480335024010982096133818309752645166301958781176290701631862994899278474991587782706595556006501599881176748777249658 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -52,711.759678 | null | null | null | null | null | null | null | -26.004524 | null | null | null | CO_8114957113515507802810986 | 8114957113515507802810986724507739994286698082001235948566460802315330324732522118438129115074570030401013061130815502820612604426237131497667123782833200 | 10826647385577887017209469484286151824456575151591348888509739663047013521943644139477513869817740457776980970894382799796436238156249129698700424627563347 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.618115639003,
-0.181132488386,
0.608599225876
],
[
-2.146495702506,
0.949224150839,
-1.070959771476
],
[
2.180013379995,
-0.622961102197,
0.67216428482
],
[
1.850487955857,
1.479652171189,
0.47929211829
],
[
0.868310574607,
-1.597127768958... | [
false,
false,
false
] | H5PS4 | H5PS4 | A5B4C | [
"H",
"P",
"S"
] | [
0.5,
0.1,
0.4
] | [
16,
16,
16,
15,
16,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524510"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1795712774607250423169713577631445864782101451421196330835840823657372570694488027039901945788127555842496923492642756979345015452112238071841423126569951 | PO_1137605074983742070767521 | 11376050749837420707675215228429015346635207848020358131883231304087069116515684576579615817884546780771137795520331823261248690284098318070737493471564646 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -89,347.597023 | null | null | null | null | null | null | null | -31.564272 | null | null | null | CO_4802638402913044369844467 | 4802638402913044369844467267675252341962598083847287696073545958525168040286777269540783650018108955482881660315813804152990686860317114724185951967880734 | 11773550014803698048004370122203288933745151608483470186845061167885674859438656188534865950153388912225522501063457216427192791616118996237582631033004383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.153363662498,
-0.000312787777,
-0.54207070002
],
[
-0.186968731734,
0.000740258413,
1.412527584486
],
[
-1.632640936795,
-0.000367653092,
-0.788087428315
],
[
-1.372906879025,
1.238815836344,
0.713563016546
],
[
-1.372974120914,
-1.23799839... | [
false,
false,
false
] | C2H4BrPSi | BrC2H4PSi | A4B2CDE | [
"Br",
"C",
"H",
"P",
"Si"
] | [
0.1111111111111111,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
] | [
35,
15,
14,
6,
6,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524511"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3759888707229949171589894253602896461790173450487252877805305931654473048501867193582503047748435273479106754806224118026680131391713158473997520713223024 | PO_5806200443198029385864692 | 5806200443198029385864692283332945386236703386548693687944369644826734980259761260103771501329845706683188616990343957011130517429849237698690275749592130 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -100,677.70636 | null | null | null | null | null | null | null | -25.048055 | null | null | null | CO_1116545143792680965637332 | 11165451437926809656373322893399875112531565915061625299702400974380495629439370804249244015385736160175147217495194275665286012539665669377310564357940337 | 7442796882699796473571105508921410756827803605976881899248742148963354061193075635753277163831112065622159945863042415409792440730291565556348481746518550 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.826876067095,
-0.166093208743,
0.409489756969
],
[
0.182044506471,
0.427479390964,
-1.087745504801
],
[
-1.705324853677,
-1.266072924265,
-0.21648482636
],
[
-2.52119722754,
0.647259858066,
0.056883472112
],
[
-0.928599764437,
1.52249304007... | [
false,
false,
false
] | CH3BrS2Si | BrCH3S2Si | A3B2CDE | [
"Br",
"C",
"H",
"S",
"Si"
] | [
0.125,
0.125,
0.375,
0.25,
0.125
] | [
35,
14,
16,
16,
6,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524512"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10268354243150116388409320394867754499190708748243193450522884001129805559926961788700573423559452943460750772398116592838611436947509393327452983879901340 | PO_9008817963914663077700980 | 9008817963914663077700980516388068385357084844547941683839842810258398541914297083568437622275558810175369009403787850724405981654489097272530785472349452 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -42,527.966338 | null | null | null | null | null | null | null | -31.420436 | null | null | null | CO_3811218755500850929374384 | 3811218755500850929374384483756352177328700043025819643165863581044451284747623381575150873682109277015562545781514264958291856339885208992334674734173953 | 1700940153974408137030496434962141650629993981236161751192496332429084135192247677323685265583850519817220570283577723562817776645312680212147394983818108 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.189382754762,
1.239854059167,
-0.475449998159
],
[
0.118256913055,
-1.856998275603,
-0.652601028584
],
[
-0.542149709595,
-0.733270202065,
0.922765369907
],
[
-0.700278495893,
0.829426897826,
0.282484667067
],
[
2.756255919008,
0.946703316... | [
false,
false,
false
] | H6OS3Si | H6OS3Si | A6B3CD | [
"H",
"O",
"S",
"Si"
] | [
0.5454545454545454,
0.09090909090909091,
0.2727272727272727,
0.09090909090909091
] | [
14,
16,
16,
8,
16,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524513"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1872806296842066751199219123506268031098818042457075545162202045767648687481341347080642761197595436347744743046171191659183805116198272965052379754010901 | PO_1001232419280654585646366 | 1001232419280654585646366390469784453578934058101471500104480380998638746896164580773217189516592179648553685051517790178160694676763726980257414722106188 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -37,282.465161 | null | null | null | null | null | null | null | -14.887849 | null | null | null | CO_1875257956931185426598458 | 1875257956931185426598458016052821906491972809580461359835445314604007045499845616835648767428142777469513925277092139928627060898966036019443139813093532 | 8435500867617737363952711806125546936199775277024775522877721484942150686500832045846160404117746612849434132597729771757546675819226574045726997861338320 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.135491234483,
1.177419085162,
1.278955224155
],
[
-0.015624987018,
0.123157992087,
0.041381501306
],
[
1.704908508661,
-0.706347474244,
0.046758056489
],
[
0.019748667723,
1.270292220472,
-1.136674825379
],
[
-1.657514079167,
-0.8075258859... | [
false,
false,
false
] | HFOS3 | FHOS3 | A3BCD | [
"F",
"H",
"O",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
8,
16,
16,
9,
16,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524514"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12915862434833515147944604774038793646388678741883231996367225991789920488708259813811708437484770560724797028634747619393638139134130091598047855932608325 | PO_1234847166063795516452728 | 12348471660637955164527283451862221711091530509752035198810568632228275259138288537099061306393954834379820793163992100117910963047407369515382056994086393 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -39,366.899851 | null | null | null | null | null | null | null | -18.908305 | null | null | null | CO_5609293794002461378990552 | 5609293794002461378990552968839660443475799709629976870455865424552105702202140705309006660186294133340130734276456424933052934793778917914312790650474896 | 7663120509244613023131164655151430687967455565306505666254386079849700043271558022574202579598186837428220878678751515486879202976999952379684902552489836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.241243626391,
-1.279296060532,
0.352434050729
],
[
-1.633273389934,
0.071427051359,
-0.541402353097
],
[
-0.773222417914,
1.41367968857,
0.069321700185
],
[
0.565417536892,
0.704965547051,
0.915025857326
],
[
1.832205859741,
-0.16634748505... | [
false,
false,
false
] | H2OP2SSi | H2OP2SSi | A2B2CDE | [
"H",
"O",
"P",
"S",
"Si"
] | [
0.2857142857142857,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285
] | [
15,
16,
8,
15,
14,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524515"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7712767089316436435378691250133671868447515182325435797393146577831392634910446895989349999491544079557621126185995551344130285879331440155713595168133981 | PO_1187217496108550750953098 | 11872174961085507509530980741101839897748676438974431181122754802525916641098599387895875460309516874917982674021754556714254634615108451707765904599081611 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -100,676.386257 | null | null | null | null | null | null | null | -23.727952 | null | null | null | CO_3824361216727084120068460 | 3824361216727084120068460832409384175543056324621059899241002667715981372221353853795396682129424822317555523053299001699551432277585813114455365636922023 | 9252031697408657967708824976449027689915108484950376351628387324357724278136262721033722774617769762611240387786878555297805656002872310284042986628803516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.767419208707,
-0.541225620262,
-0.639727814828
],
[
-3.52874654561,
0.229213791565,
0.134256921609
],
[
-1.635913374956,
-0.372016719126,
0.387517551881
],
[
1.296781274406,
1.117222472841,
0.831882200376
],
[
-0.631349098834,
1.10059556024... | [
false,
false,
false
] | CH3BrS2Si | BrCH3S2Si | A3B2CDE | [
"Br",
"C",
"H",
"S",
"Si"
] | [
0.125,
0.125,
0.375,
0.25,
0.125
] | [
35,
16,
16,
14,
6,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524516"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8460693460398601178429207216631179184483176777863165064874544983182225399628834623099609818927298562214511641149256527283690524518343036296019536702719881 | PO_1068758209050301323563889 | 10687582090503013235638890391801906589498979769841432772533911897984887709393018748981493324609136356313962849527909855585890157526207377511560171536703493 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -99,112.103139 | null | null | null | null | null | null | null | -20.081683 | null | null | null | CO_1900215523185186604530907 | 1900215523185186604530907250609494463471548617941059253928238506975524013911599077889131667223790845835388441780074610852421342698224857862793296613400835 | 7353011974525861575008105925314212278212895651046710022773736123157411713183354416669455212400718268802000493159847274610435601272887820032471260864860169 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.09681494016,
-0.829790917421,
0.297289752298
],
[
2.136588074151,
0.284703525254,
-0.248199168467
],
[
1.204154037218,
1.668878476025,
-0.875604298993
],
[
-0.354497800049,
0.032590873494,
-0.993091419053
],
[
-1.851760140681,
-0.2973589279... | [
false,
false,
false
] | CH2BrPSSi | BrCH2PSSi | A2BCDEF | [
"Br",
"C",
"H",
"P",
"S",
"Si"
] | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285
] | [
16,
6,
14,
15,
35,
1,
1
] | 7 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524517"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9416626130263364851308663286801131493930979874515128132095821423452964167069963257404668275531379315670989315945743990364401236800792530300760237069387453 | PO_1109508334247881860919105 | 11095083342478818609191056419213022635815123259746968568939709874460622392733537389853357573547246225204695780183771122799074941423834772915770225812419369 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -31,196.168016 | null | null | null | null | null | null | null | -36.247668 | null | null | null | CO_1834192853061899622337554 | 1834192853061899622337554391175369111539193447224378093647884213045214588702908215699191845359373688972860948937928113128907430326860804843937271762125675 | 4507656703088644255681982156360335878817293752014798246315880049140258506777949166914453415001814737870540328763054557351305563043660743664504075139540403 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.914959149827,
1.510856823913,
0.494139684425
],
[
-0.403540350081,
0.011159793003,
-0.15827301206
],
[
-1.265332448746,
-1.584076453431,
0.238824903697
],
[
1.159115731046,
0.035912598017,
-0.911464283841
],
[
2.309306524362,
-0.2800558312... | [
false,
false,
false
] | CH7OPSSi | CH7OPSSi | A7BCDEF | [
"C",
"H",
"O",
"P",
"S",
"Si"
] | [
0.08333333333333333,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333
] | [
15,
6,
14,
16,
8,
1,
1,
1,
1,
1,
1,
1
] | 12 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524518"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
2438427215252585776057437238503444121455878480148331891157751721564791422657985275737971996859450403215536319420140847187326371704373113541768417781546757 | PO_7386355428054163605537263 | 738635542805416360553726306028664172200969994160295123799233864041159166616671392175362500096266012526810770239517430771148936473057054378126506426985550 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -52,679.420706 | null | null | null | null | null | null | null | -20.946212 | null | null | null | CO_9685644260906639288910977 | 9685644260906639288910977104086640292355988714185108016673701205772463190212896766101818368069371399662505366982783509132160260010111281533048952718875200 | 807547589876022500883869401996599999642607618640501553608920722856625395790670984634408416276123416397843957169789895037098053780009685477360989765054609 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.416975425833,
-0.918048905244,
0.138960584308
],
[
-0.627451552272,
1.491635854108,
-0.288920309845
],
[
0.761501067168,
-1.707497145714,
-0.110159949984
],
[
1.396154443464,
1.564811684075,
0.152361941974
],
[
2.170287624762,
-0.421694913... | [
false,
false,
false
] | H3PS4 | H3PS4 | A4B3C | [
"H",
"P",
"S"
] | [
0.375,
0.125,
0.5
] | [
16,
16,
16,
16,
15,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524519"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9850259202523957844228581134246068824616969527609757097818717393647137924261966250253179667654470331111740932519308315055909234515674236272362270338419614 | PO_9730239148068723108923216 | 9730239148068723108923216650914841170824572823220325764098984831939840944016640467957463663438109058245072235173685531546524417749953719527717940202243762 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,577.26086 | null | null | null | null | null | null | null | -26.159808 | null | null | null | CO_6494268508487897882170048 | 6494268508487897882170048673700945480513035764865926363617280419632188939254166026987738884775895200262756197874212305471803901260343248506769919270651869 | 9644432439549679401426793722046034840347461298996915729391094350504652840671508955246598947567408221881858917334578372123733178266085752923655482925987172 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.884727094421,
1.373140057463,
-0.047713514616
],
[
1.858804588127,
-0.576805268675,
-0.044551191797
],
[
-0.274139726626,
-1.576871539029,
-0.030388317089
],
[
-1.58197188007,
-0.561818372033,
0.039802626744
],
[
-1.416643093067,
1.18205952... | [
false,
false,
false
] | H4OSSi3 | H4OSSi3 | A4B3CD | [
"H",
"O",
"S",
"Si"
] | [
0.4444444444444444,
0.1111111111111111,
0.1111111111111111,
0.3333333333333333
] | [
14,
14,
16,
8,
14,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524520"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9530107694427355711299273081861226623015903814950969536320915759353795777228366364874505618806773998584167449334231619884580001274726450913409720429227750 | PO_6651496543193179737532357 | 6651496543193179737532357450354576626968290618691320549865555837556097177007885460050946909312673965328744094616007045998291369230439532443061238995319297 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,154.17764 | null | null | null | null | null | null | null | -34.043314 | null | null | null | CO_1049812578084934893059411 | 10498125780849348930594115923141955533754886201884697767677995931075157227094290770609552686200868496538747261181877326305912634554259356316281538645214680 | 12819038488925431670803696090038008246325618484436450494412089390396208575884272791943271743530610001180465313050901443273036332245308256427201994625001496 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.287118618682,
0.142273666879,
0.234652362178
],
[
0.553678689578,
0.155644006532,
0.039155002384
],
[
-0.564475283011,
-1.494744130066,
0.006966659017
],
[
-1.864173118648,
0.524780209971,
-0.201345699682
],
[
-0.225296174424,
1.23719592546... | [
false,
false,
false
] | C2H5PSSi | C2H5PSSi | A5B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.2,
0.5,
0.1,
0.1,
0.1
] | [
16,
6,
14,
15,
6,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524521"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
5698067894989627618008797578604491771717579964912247601192725046328688538723339022206955598955033326984477658970004403956283522392395329349171370258333901 | PO_6151620170557948088938759 | 6151620170557948088938759778105884644426315697559625817988978370049430021519462261176584523094534195683309030621760594876814182901270419668353290332194263 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,484.47616 | null | null | null | null | null | null | null | -27.71628 | null | null | null | CO_7076817955404562699647490 | 7076817955404562699647490952559476582262640698051223192883950794071860731887238239907542466399361450047110436028358884315235671252616150179872226360391481 | 9560492621622131824125648341799823561524024720705380010265543784405018909204806863025650574967860088135602572154792149941174938977083173825126987172712844 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.245996083613,
1.954927355995,
-0.022123912456
],
[
-0.247879847456,
0.129923638904,
-1.187665980974
],
[
-2.041320071257,
-1.221270174162,
0.249683458404
],
[
1.025992055859,
-0.942273940964,
-0.164067418103
],
[
2.223860284666,
-0.4464674... | [
false,
false,
false
] | CH4S3Si | CH4S3Si | A4B3CD | [
"C",
"H",
"S",
"Si"
] | [
0.1111111111111111,
0.4444444444444444,
0.3333333333333333,
0.1111111111111111
] | [
16,
14,
16,
6,
16,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524522"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8337613520610620698408815076408072374544656625676492901029659421419190762663259766010035681060594939728634000062461194762785067801652256676705915415841714 | PO_5551014486768371681064151 | 5551014486768371681064151881491183406277374647384098050660043601313489581741565185212218714154108820841361086631636339152972416699447853887159047080648650 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,152.222624 | null | null | null | null | null | null | null | -32.088297 | null | null | null | CO_1299835129117764523560040 | 12998351291177645235600401262385314406608912862804053129400295465155131237232025489036369392022023812837841728166544238971201624826031056985624930614135580 | 2015404832329312440304990192806493288573104590402578279956686660010349554007266196491866813012906956533389129599987803731091306207465611581877526694972074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.512455643821,
-0.088056084529,
0.743478840514
],
[
0.588371404102,
1.409244398609,
0.365673356234
],
[
-1.70978628874,
-0.195418612514,
-0.55983521095
],
[
0.952308485906,
-1.358047175055,
0.137968694475
],
[
1.615207511997,
0.329715976028... | [
false,
false,
false
] | C2H5PSSi | C2H5PSSi | A5B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.2,
0.5,
0.1,
0.1,
0.1
] | [
6,
15,
16,
14,
6,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524523"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6607802052391417976957419237667352611520715612668072593020391986789037139208261160998837160686123573016254894946276595355686939757720446336719301310367165 | PO_7525089607064045260243303 | 7525089607064045260243303643050546170181573963735819449837818555822323548924286880013519427177360133111005168527024816284866340828232257287927512169953983 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -42,912.400907 | null | null | null | null | null | null | null | -29.915119 | null | null | null | CO_7899127862525233372244591 | 7899127862525233372244591476483247880267713964621640749535721712548018320186460189514768575148611972206078279469741812756437064865596591959431322639547925 | 3867109781983749564031379804897871625497321346729371616502863676542361367099139982768559597701758972184441596223347067184822100067237842516934307176537589 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.081131952941,
0.239765302749,
0.348818208267
],
[
-2.303409967753,
-1.000055845657,
-0.319492360067
],
[
0.255560507534,
1.78603480978,
-0.154218085281
],
[
0.604808589542,
-0.321732343743,
0.055799934751
],
[
2.70772296706,
-0.61646200741... | [
false,
false,
false
] | CH5PS3 | CH5PS3 | A5B3CD | [
"C",
"H",
"P",
"S"
] | [
0.1,
0.5,
0.1,
0.3
] | [
6,
16,
16,
15,
16,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524524"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10071420019195409325534451760581981807642930654711284597566197645501723879143673041137370022906059118636261274836182683571442353361890877679586761101654782 | PO_3988693343304393349007097 | 3988693343304393349007097458052980657557363857193106670647759317913541017473414945239028678520267103959198571768157112174405296796344068121678263527011097 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -17,066.96141 | null | null | null | null | null | null | null | -35.916809 | null | null | null | CO_4800326187948877746105122 | 480032618794887774610512272297488955751447271568558001797241184420569951436534629140191594894930642253119476983434318286867320957373036428225654495041872 | 12258838974525455750121039816898004619174176573132187451818016847334056221803548239568507101100496901980557879590285411273254122118301953980179017463230970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.047109733729,
-0.126944726544,
0.102583268032
],
[
-0.899912162014,
-0.960264412377,
0.141327566139
],
[
0.352969099014,
-0.492003273301,
0.036993612537
],
[
1.288377636462,
-1.23326041002,
0.075172920094
],
[
0.682823908051,
1.26791528303... | [
false,
false,
false
] | C2H4O2S | C2H4O2S | A4B2C2D | [
"C",
"H",
"O",
"S"
] | [
0.2222222222222222,
0.4444444444444444,
0.2222222222222222,
0.1111111111111111
] | [
6,
8,
6,
8,
16,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524525"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12025109205579939651943207139483315114035066126504251317958197957761432070028527947728107822470371551905380752951583417608266360580462514700055089416667472 | PO_9776465771544672102104490 | 9776465771544672102104490863337262626619938498324947458035554495356364657334983045864903169649481747438056477682601656361565265848911653744012140515580791 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -44,442.676882 | null | null | null | null | null | null | null | -26.834907 | null | null | null | CO_4629983818105395056333633 | 4629983818105395056333633706003178980162244660166429299871252347700615606951814551950915139263385055990975861708860914565894565565678006483615204983253444 | 422654033447431504852820393907285054630668647096281646587894797464835206107605787685688134807180406980214604056326733656395086583765505520663658544033054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.359656847696,
-1.584062323188,
-0.135357893978
],
[
1.494731737514,
-0.017758213133,
-0.558667307084
],
[
-1.64783745523,
0.723380748731,
-0.902035103228
],
[
-2.058888427652,
-0.437375259382,
0.763988694713
],
[
1.783209171128,
1.264346033... | [
false,
false,
false
] | CH4S4 | CH4S4 | A4B4C | [
"C",
"H",
"S"
] | [
0.1111111111111111,
0.4444444444444444,
0.4444444444444444
] | [
16,
6,
16,
16,
16,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524526"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
545054654886942647837343821120447328034253054281192985407344571983178030606973228484512344859024999076799894896174786951662002287041073507545862485190991 | PO_6736125954188495664332264 | 673612595418849566433226490749071898447156110244795975635113434629769214350165869719709136777459813203442940408053471689166502851139896685352175357792606 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -25,853.331619 | null | null | null | null | null | null | null | -31.523014 | null | null | null | CO_3234960995153430685751309 | 3234960995153430685751309386052127181965746722291138680781029434025088509939798893240135360615181089832161770435866678000208728216161019867805048449995541 | 4890315915877063175203218170709125428611448752732779131516617651848545694085076925540677178193960544907708947719309446770535053355642423789159766668195935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.591796979,
0.925350212571,
-0.259369728567
],
[
-1.278855788684,
-0.760909639008,
0.081398722062
],
[
1.46597442997,
-0.495280994052,
-0.068552274887
],
[
1.349594668254,
0.913979323449,
0.526882086455
],
[
-0.084213325194,
-1.367533910971... | [
false,
false,
false
] | C2H4OS2 | C2H4OS2 | A4B2C2D | [
"C",
"H",
"O",
"S"
] | [
0.2222222222222222,
0.4444444444444444,
0.1111111111111111,
0.2222222222222222
] | [
16,
6,
16,
8,
6,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524527"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
5803382709438530916943173939811360201381646590132341987645665452565523265872901253502904961742852195598039685691169073961490896378452711820312635359688145 | PO_6269562440486935252501880 | 626956244048693525250188006388768155335679484795268515605382416082921394800988969671109754927237659978882734420163219499190980551996964224417397691264458 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,491.786291 | null | null | null | null | null | null | null | -45.755891 | null | null | null | CO_4541982602987452259194544 | 4541982602987452259194544327795458676666374034281851169072448100762600964620361801085310948645394909270249565587699607928192023189895828317473638412349784 | 12964025202761790684478405867925908056112431390707587202444723895201689334644922504754955716092722004043512524804856478581633013018062569590544022575431754 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.164043176827,
-1.752785255408,
0.61570902696
],
[
-1.054465502529,
-0.542302188384,
-0.833849022488
],
[
-1.28558080599,
1.25795211649,
-0.404116949788
],
[
2.720020036281,
-0.239404817525,
-0.223461862867
],
[
-0.037799314739,
1.713229201... | [
false,
false,
false
] | CH9FSSi2 | CFH9SSi2 | A9B2CDE | [
"C",
"F",
"H",
"S",
"Si"
] | [
0.07142857142857142,
0.07142857142857142,
0.6428571428571429,
0.07142857142857142,
0.14285714285714285
] | [
14,
6,
14,
16,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524528"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
4180448898657718686803224337009317009687170726634711843129232880767304962439471465422242348466678276137808764076204063580381150008321532656905135490222028 | PO_1013150776462636234163703 | 1013150776462636234163703247825430490137890697745639914244499855048976615926623017617669287254041089871758723510656775160656775610906775858504980746330792 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,381.810973 | null | null | null | null | null | null | null | -32.681374 | null | null | null | CO_1330767239780481120570285 | 13307672397804811205702855575469360278160916999973579451581104453846411832981678127607221249926462683968670862753149033166593981658861286870477892059881546 | 4476808991614404969542449086552485782247056859598912570407155863653188097076914072325572690375400953412301079110520352762452393667665373704500613039124046 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.037277689443,
2.100615235968,
0.605568368235
],
[
0.911307265953,
0.841354568067,
-0.896873797114
],
[
-2.670209804463,
-0.772017326137,
-0.089102826959
],
[
1.146586616349,
-2.02401537398,
0.230845797343
],
[
1.639925121366,
-0.42085759295... | [
false,
false,
false
] | CH6P2S2 | CH6P2S2 | A6B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.09090909090909091,
0.5454545454545454,
0.18181818181818182,
0.18181818181818182
] | [
16,
15,
16,
15,
6,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524529"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1466298093783304012073569661227963646218600120109523051009778313292708307134183989156667035829882943781271290370189360850500891126736284082418685242055478 | PO_8930282897976935717351541 | 8930282897976935717351541978181250477885552615277615633554231144120379448053845364727491356339828414241328877711929959910506085263409881619669009850832368 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -21,363.34327 | null | null | null | null | null | null | null | -33.972948 | null | null | null | CO_1085454795005072349035937 | 10854547950050723490359376355933600348681850004799982408078918301233946419085666401755224570499197805090524349929721557469902457912981923099041796808758174 | 7414119886658335736068016980261068587728132716891430885023815042024373648510504751751435436592588594745595562571113377240656949852378033091407412163013708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.180331926843,
-0.051410400997,
-0.003940796772
],
[
-0.452955489013,
0.943808161683,
-0.016574674825
],
[
-1.051470736052,
-0.713456928045,
-0.710435927761
],
[
-2.251333974262,
-0.253342883838,
0.009639734298
],
[
-1.048450265228,
-0.68618... | [
false,
false,
false
] | C2H5OPSi | C2H5OPSi | A5B2CDE | [
"C",
"H",
"O",
"P",
"Si"
] | [
0.2,
0.5,
0.1,
0.1,
0.1
] | [
15,
14,
6,
8,
6,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524530"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1107857598761407254082052370792352335772098469512556009900535186034177443903812042324770305017374888930352683514368120416050676116952732946368103854665603 | PO_2403645720630163303522704 | 2403645720630163303522704319440499833242731143189409007881691358056289921797818250136140432386167038075358917769296581759469959680651605718994495097358361 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -43,187.014434 | null | null | null | null | null | null | null | -28.487731 | null | null | null | CO_8182544299843858435055721 | 8182544299843858435055721303330819497851939279733770848701311222810743039615803346494459308767899453883251123969390139629019364514463038035472970669222650 | 3869556593321510779343504732847239800659077197324528435418734385773773346285857659760809971933396495297581724879506452146383167708221515821073658452489130 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.939518402221,
0.095805346247,
-0.979373718291
],
[
0.850891406974,
0.855708145841,
0.667158129536
],
[
-1.227068395063,
1.226676186538,
0.062038897799
],
[
-1.528449499692,
-0.598033843146,
-0.700151613459
],
[
-1.07136826507,
-1.7147683075... | [
false,
false,
false
] | CH5ClS2Si | CClH5S2Si | A5B2CDE | [
"C",
"Cl",
"H",
"S",
"Si"
] | [
0.1,
0.1,
0.5,
0.2,
0.1
] | [
17,
16,
14,
6,
16,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524531"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
13031592763388302477906869878829866808420170991182091494944241151552113920382646494090881082878793971988584653043206262214496768254574493198614256925919397 | PO_5696799157386504212143469 | 5696799157386504212143469530520910557951630611112969782691434478842391922829253241070919039453235834059125630130757338223237769288972683120947595901600906 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -110,443.96826 | null | null | null | null | null | null | null | -15.32125 | null | null | null | CO_2381678677091241447879031 | 2381678677091241447879031070520223207761350883944726020003658913608662725499415695295895342346595688996932476972820690885389522760087547961002790299425834 | 4898986912395364122386754576582262252048811384236231528456277349529957070148769605824438742728437641430906642021092937657892198014833856775350308589885349 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.877948944748,
-0.854252619214,
0.029643384581
],
[
1.306207742091,
1.281895992115,
-0.081105853929
],
[
-0.828377758186,
1.572655850315,
-0.087322292501
],
[
-1.515221950158,
-0.464755223363,
0.034133712449
],
[
-3.581363444873,
-0.07661803... | [
false,
false,
false
] | HBrS3Si | BrHS3Si | A3BCD | [
"Br",
"H",
"S",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
35,
16,
14,
16,
16,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524532"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
492540482079669730634811728353486635676998511626771094391989326590595961664890014502393311167586401983327848122288093442924691586726091242343448499381960 | PO_1118075919781782160201243 | 11180759197817821602012432173109117093835939555234048818225572862423024264202136383479486332261334145470989093166496724143132245493096838193186794552675972 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -26,895.874695 | null | null | null | null | null | null | null | -34.280068 | null | null | null | CO_6886670857484173607992002 | 6886670857484173607992002437060541231522054565853422234200153726568946708729006424631227606715200801839401116468265963195946776126104030309894383121716054 | 555554587976310797712537872387380890069746413183512101792257680672875447321531352962595686780634019906325105878973195880696768476171215867730501760251571 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.114712031896,
-0.827317346019,
0.370432038759
],
[
-1.437521782687,
0.53619684116,
-0.607861583159
],
[
-0.565841720603,
1.361262803902,
0.345688382449
],
[
1.725560738536,
-1.103478399808,
0.154116318051
],
[
1.981676458422,
0.54645127205... | [
false,
false,
false
] | CH6O2S2 | CH6O2S2 | A6B2C2D | [
"C",
"H",
"O",
"S"
] | [
0.09090909090909091,
0.5454545454545454,
0.18181818181818182,
0.18181818181818182
] | [
6,
16,
8,
16,
8,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524533"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10731076410270630826105888656032819514461584965075996427151963095819260215987221299390654918323999233775386052252902829108524408787933785490111591158057859 | PO_1654017984089871577206547 | 1654017984089871577206547502722277951788118732861756462853753194813790786231119739762453268927673828294071582676442001488467400859866069712234538848458712 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -108,978.726441 | null | null | null | null | null | null | null | -28.874299 | null | null | null | CO_6130101253128095167064719 | 6130101253128095167064719776872261625518187580528595892372131921163363007648126169222594363685294606092360322020977050105713572136588234681857625934376277 | 2276884888788933446776642315534940947358721420863185359306956964868513141530785732251365444442295515911680025486075852189590259782916340684204908394544975 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.492395355491,
0.08029548967,
0.700441413214
],
[
-2.199178284918,
1.294524031351,
-1.068550470668
],
[
0.774104623438,
1.872509277361,
1.055344056374
],
[
1.805522249931,
0.544130724829,
-0.251800401093
],
[
0.946217014516,
-1.550384174442... | [
false,
false,
false
] | H6BrPS2Si | BrH6PS2Si | A6B2CDE | [
"Br",
"H",
"P",
"S",
"Si"
] | [
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182,
0.09090909090909091
] | [
16,
15,
16,
14,
35,
1,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524534"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6032714610668177557902433859227378359868425013871316541827860996303839619244384865922508884414389114590403423444189763938628465578310801945993280522822119 | PO_7765194929664824149334763 | 7765194929664824149334763155683949352613469385057354477116340891030976096758037949703271478288118471352056985326247797406636221794908602137548495111697015 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -49,754.096323 | null | null | null | null | null | null | null | -27.423265 | null | null | null | CO_9344473156523266626381433 | 9344473156523266626381433543942351967809289885163225325646290945506599145080294331294188831300313782411239415323864825192007593964736401476777902281050208 | 12023069021251491200920191846274973662878782835236581682765401527572816362305143900868833732288247362949656416194787114218723364059131589713157396988547535 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.21793007147,
0.864426771456,
0.496446421133
],
[
-2.080925913815,
1.48676812135,
0.449815178026
],
[
-1.101149042952,
-2.140211747594,
-0.007771730904
],
[
2.617180645447,
-0.578638063749,
-0.227423520263
],
[
-0.60032156657,
0.594982154716... | [
false,
false,
false
] | H5PS3Si | H5PS3Si | A5B3CD | [
"H",
"P",
"S",
"Si"
] | [
0.5,
0.1,
0.3,
0.1
] | [
15,
16,
16,
16,
14,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524535"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8814162195525510883866392897573483086527744105441195157330447099001347185582954821410709942659125596288830608798463857381867414962217300350935098057831001 | PO_4547698020978388208014652 | 4547698020978388208014652474150213928084538554319720233785624870930622999038515353776087877902703165931232140318169258606363155240641327158565852355879781 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -25,076.954419 | null | null | null | null | null | null | null | -22.084211 | null | null | null | CO_1308496285245418756632258 | 13084962852454187566322588533794084592540839976182300161312193075867165238924339360657973618827185290277545456398717237057258560361389916200904642220087041 | 549470247377030991832643625349320392204325957593791900923383028659660701315007099413653618759333933670587657731463611942494247374243469572929473880297586 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.781004830533,
1.395005751015,
0.255424072186
],
[
0.825866752089,
-0.233008447188,
0.563843931394
],
[
1.862441167574,
-0.597342689616,
-0.647881438243
],
[
-2.010170708589,
0.048080410399,
-0.247773874805
],
[
-0.669271071418,
-0.860191183... | [
false,
false,
false
] | CH2F2P2 | CF2H2P2 | A2B2C2D | [
"C",
"F",
"H",
"P"
] | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
9,
15,
9,
15,
6,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524536"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3869893539747111670028058143513336349638977527512189050342564813220747680026204758606180508266419239531737847597853487832624621842467723830643809720823899 | PO_1065573689929948314813997 | 10655736899299483148139972442687833296455574155898446163884066358284735046167098599870666840128820140692883943926764269130999195222577262690334176415580940 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -35,686.840925 | null | null | null | null | null | null | null | -34.482294 | null | null | null | CO_9491906023881148333327534 | 9491906023881148333327534604837336122255698574671460925879887565144718845412436632584600176054881459120365294282635280156760579344953102517478674511036978 | 10268431751589494034732202457529083719887884695540299535100256045292279186296480520773124086950434807498911648460853386645446955577777947540621422643340187 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.879358324772,
-0.625620124689,
-0.153747392467
],
[
0.825003839322,
-1.877986861471,
0.23294436796
],
[
1.705529138444,
-0.476271216825,
-0.5228349215
],
[
1.127553412003,
1.121850990979,
0.59509948737
],
[
-0.333245366948,
1.652325064362,... | [
false,
false,
false
] | CH6OS3 | CH6OS3 | A6B3CD | [
"C",
"H",
"O",
"S"
] | [
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.2727272727272727
] | [
16,
6,
16,
16,
8,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524537"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9952123291535225050033432908709947958970871718676517730190059952784893534058516200530259200187795637796744288787077747624805451937758362369356332032878470 | PO_4459973771181600425054556 | 4459973771181600425054556654472435353516277436048868551078006069299950534696785671062922243939266610027031614714189685122214153271887434631995749455267380 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -39,783.416477 | null | null | null | null | null | null | null | -22.204386 | null | null | null | CO_1895713025631007429385695 | 1895713025631007429385695139906944374378882985091923992443787179313441173543071925017102075456094578245531358272518994094373111213463371350374840105620426 | 8557678764424007756191305010470671342498435929579730774323806176495247729078401949349386840964051780359226781395842334853832212012535945195746384862169616 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.791100965743,
0.971942302743,
-0.005811369316
],
[
-0.700044512355,
0.685523728143,
-1.078374821991
],
[
-0.689903880369,
0.690209411848,
1.081911080288
],
[
-1.089449391632,
-1.251181693121,
0.007822013788
],
[
2.005973742441,
-0.446439711... | [
false,
false,
false
] | CH3P3S | CH3P3S | A3B3CD | [
"C",
"H",
"P",
"S"
] | [
0.125,
0.375,
0.375,
0.125
] | [
6,
15,
15,
15,
16,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524538"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3832518884425700796537592506322149005480694022556106547745292033192454331149707735922541063438981108235654221405377289122456925495186088046480888675300589 | PO_1273337688163960766318346 | 12733376881639607663183464062543860080676217607949729861254533972914183663521583871270317824729304530426574031524293527073376903774969662859423405658832124 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -42,944.585336 | null | null | null | null | null | null | null | -34.818888 | null | null | null | CO_9037519309863615454277412 | 9037519309863615454277412759039478307641632360480510373131646873069020717275413197839039302727013660966243165841846498311146154049833433930046191476951635 | 1908058388755725728269853149078430392426361091452920425375729899676125142963655424501422250503407753153737364619471470853285362489862356724586782958109548 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.243715925996,
-1.085117099615,
1.63298788189
],
[
-1.342407201393,
-0.074265316363,
0.318627551719
],
[
-0.708895856601,
-0.893461126764,
-1.525244226682
],
[
2.82786658686,
-0.486668489123,
0.166495025453
],
[
-0.344913938787,
1.897836278... | [
false,
false,
false
] | CH7PS3 | CH7PS3 | A7B3CD | [
"C",
"H",
"P",
"S"
] | [
0.08333333333333333,
0.5833333333333334,
0.08333333333333333,
0.25
] | [
6,
15,
16,
16,
16,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524539"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1089058345647922688878502284018070799492603391703404358507996459261587174763827869833285867871791592574580693635796649848073992463653980423252472790468706 | PO_7403504544991698904567576 | 7403504544991698904567576099144811760472161810642025756783514381547807921222766121858197331422552150372919529304642812898730422619210034200472085635613141 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -31,498.157842 | null | null | null | null | null | null | null | -31.339147 | null | null | null | CO_6539089194422863985635415 | 6539089194422863985635415620120383173963655603958242817499512509273631987364088859731342610205790512390193671292189891169814695166565622324371100619424466 | 13029294284130926590475546866354391046276814444922935624036684565861091113166626861418709907820345090512261966539954455625873712254790457246448813153954474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.867323337359,
-0.999860833858,
0.378556151056
],
[
0.971635463608,
0.796103472817,
-0.622408155313
],
[
-0.889689713684,
0.864400039521,
0.636791951587
],
[
-2.065920624667,
0.089067958475,
-0.417551596489
],
[
-1.915354410964,
-1.320237409... | [
false,
false,
false
] | H6NOP3 | H6NOP3 | A6B3CD | [
"H",
"N",
"O",
"P"
] | [
0.5454545454545454,
0.09090909090909091,
0.09090909090909091,
0.2727272727272727
] | [
15,
15,
15,
7,
8,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524540"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9833490107469868983687069341601422200825084751184465830448542137193456049053983092813974701509953959181904703465555362569818449717256147562360884717152176 | PO_4719262303083406746796425 | 4719262303083406746796425652973579223984311491494887037721988810034927103727782960473948431663489661695236678583654528224291135534473940402989957160963807 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -15,139.894464 | null | null | null | null | null | null | null | -52.018607 | null | null | null | CO_1322239444949264732177701 | 1322239444949264732177701553561056254823557856988876150345636481554116737422756400957621381032956746099698593782619639431866269435761522941178238303117467 | 5883899030551897747936964753555475715225785711059669640982218405744165924635723270077430708534866219995942813390684015956321939837511283492585234298115001 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.492106308707,
-0.466688094491,
0.346088734905
],
[
-1.418855906788,
-0.211053445899,
-0.716423653803
],
[
-0.368045320927,
0.792951400161,
-0.321918318638
],
[
1.040842878154,
0.320077662649,
0.397351577825
],
[
1.876471333066,
-0.84593416... | [
false,
false,
false
] | C4H10S | C4H10S | A10B4C | [
"C",
"H",
"S"
] | [
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] | [
6,
6,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524541"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
904485354803145539368431859427018668872950625484609005946425149799143604782760561546298157898045341983392103549066221096721807434980255136904930884242671 | PO_1229318513877458302952085 | 12293185138774583029520854083183020928694200546709866171383291189602415552638437066387987625582702347244892624080274284337786297878486523340629306870508579 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,506.497067 | null | null | null | null | null | null | null | -35.745636 | null | null | null | CO_1312961915563028905304550 | 13129619155630289053045500502441260777930103087694963894290531346651014214477872870204113876004295409597544320297056019090769602696063012029184800223173887 | 6110302369707986852970309665607993996519328752466159948911712928646636271673437261068870608599501925877772514145634804366557953472776252740791545589994758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.303292256916,
-1.338625509349,
0.442240694153
],
[
-0.962455927574,
0.49921885292,
0.187597468771
],
[
-0.75712757106,
1.045587289641,
-1.35527390264
],
[
1.102742884994,
0.014546641716,
0.866855383589
],
[
2.540679296953,
0.124734778344,
... | [
false,
false,
false
] | H8OP2Si2 | H8OP2Si2 | A8B2C2D | [
"H",
"O",
"P",
"Si"
] | [
0.6153846153846154,
0.07692307692307693,
0.15384615384615385,
0.15384615384615385
] | [
14,
15,
8,
15,
14,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524542"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6796238007969620470640465093793952748729763604185249927097573712838175857886682021290522953943597741314557824219010654188571413353542873917561579196934193 | PO_1039822364592561282063951 | 10398223645925612820639512900753328819279204398400922300087895103372664960697672099891247010947714519895201899461156316407409713718520218455065121635131016 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -39,920.517501 | null | null | null | null | null | null | null | -24.394469 | null | null | null | CO_4414620731159767436905830 | 4414620731159767436905830929365234675485515968218289445024361681678277060898632066823467148756518156925019476959491088740466663866160316926434539552514826 | 5981413006231319206121967050089537924051271235656310279300363121842888478192768091619867253279563387830698414600512427129416617324298231213274254780997837 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.703652770208,
0.734796399724,
-0.419815371999
],
[
-1.238571079158,
-1.260808959778,
0.518418509998
],
[
-0.006486012627,
0.083803485352,
-0.01068540724
],
[
1.421478494619,
0.701458477069,
0.872777350095
],
[
1.453507417009,
-0.2137399767... | [
false,
false,
false
] | CH3PS2Si | CH3PS2Si | A3B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.125,
0.375,
0.125,
0.25,
0.125
] | [
14,
15,
6,
16,
16,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524543"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9336603696449914073480097313634318810524035282452220397881559959306206504355233699235239343117931388838854004385432229089242103424809798263271156400988672 | PO_8900632858555637982001321 | 8900632858555637982001321200948302508643152703140456092822257724488002744469845680768329576728973720672618219375650310786765726824419429775775861610064038 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -38,524.320579 | null | null | null | null | null | null | null | -26.642794 | null | null | null | CO_1024530936453626797635659 | 10245309364536267976356597768350316573240198796050526955014777935700282466556285604386668377038697978334965208955538115070271946244482107682080901001042306 | 10541047090199720232074801419170936786889193015753260927087303377917975633688388940937501216509253326565131953926149866222635881662904313357890655550882966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.498540441908,
0.012853869107,
-0.701751603731
],
[
-0.558732591824,
0.246625988311,
0.41585969507
],
[
1.214618296724,
-1.173721052259,
0.914889658413
],
[
1.747458533024,
-0.629115985972,
-0.851670259987
],
[
1.50855252538,
1.140232455587... | [
false,
false,
false
] | CH4S2Si2 | CH4S2Si2 | A4B2C2D | [
"C",
"H",
"S",
"Si"
] | [
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
0.2222222222222222
] | [
16,
16,
14,
6,
14,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524544"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
703584928512611611953010656033225195334592673613537379140378614603631932827611503069253607752930110687341048495190361917000950732492167326368185182196817 | PO_1071713283366557934581006 | 10717132833665579345810069692469320334619912532954530946578185592248130996839958742839470649349543708052770719013731674397327235329725038777488981389711528 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -33,078.969145 | null | null | null | null | null | null | null | -27.033384 | null | null | null | CO_8428216689614240556465249 | 8428216689614240556465249689449278717742266920166441773065771404995998433342851391674012366958376512958214686171295100357483879919736690363471653679416246 | 6405630293070482190547001563140370319356976988332969254211458248976189395905876098965839159612431053332115896962652491494448753107204961147820634536083864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.311360672228,
0.734678767294,
-0.687102824832
],
[
2.304217698125,
-0.667658009423,
-0.053581184709
],
[
-1.213220620942,
-0.900338237414,
0.402194929768
],
[
-1.290908215346,
0.14744067364,
-1.077444864948
],
[
-1.43671610469,
1.2180307240... | [
false,
false,
false
] | C2H3PS2 | C2H3PS2 | A3B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.25,
0.375,
0.125,
0.25
] | [
6,
16,
16,
6,
15,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524545"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12562994965078289378903527465055029559491603390286164482286131162330536931236959036644684908343132071673153777031039644985463977747567678552579014854427042 | PO_1121567913033560240482610 | 11215679130335602404826103862680324433675068190364952176864923235842755415660377768397772335551650321001648288691070404353516782900166405517618877618342672 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -22,997.503576 | null | null | null | null | null | null | null | -25.633913 | null | null | null | CO_9922206379622576738212264 | 9922206379622576738212264591020210748987668562526605297119044545858489639648687487246216265950740088883268702996353009622472639683087547666829325636204257 | 9461857680618677655779600055268567790884302363180799522166402709400724376303749059648104174454681502135153566171787440304928475061950509653895464928639574 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.818711108233,
0.184797457635,
-0.557131517994
],
[
-0.704059485481,
0.120438095494,
0.651814058544
],
[
1.486835378782,
-0.154150547491,
-0.380358223568
],
[
0.613803323551,
1.237941989465,
0.084044686092
],
[
0.240657541127,
-1.2137977596... | [
false,
false,
false
] | CH2FOPSi | CFH2OPSi | A2BCDEF | [
"C",
"F",
"H",
"O",
"P",
"Si"
] | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285
] | [
9,
15,
14,
6,
8,
1,
1
] | 7 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524546"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10737894120816657330755695192164296418357979956505403021684645933761181977664689892630481753695029111530683944592033199040397880606916452665623470889181179 | PO_3727130178446582963508316 | 3727130178446582963508316827664127248846091708335400831791989330729785822754715239994212713015319297690103717923613806995646117669213123982215467210003470 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -37,027.739779 | null | null | null | null | null | null | null | -36.137521 | null | null | null | CO_6992077216641678722463320 | 6992077216641678722463320026997829593145289643185867670996336690590214929487014557245288078593473578810349636290914346122715939639438485629399889218664507 | 7658593676772345294909644984455544204361430701590300588517608027750903554222083756483482013127185885905357384120518171528580364244255726456689962665357915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.734916249214,
-1.596021331912,
-0.508518404011
],
[
1.811711194499,
-0.105791712706,
-0.112853733068
],
[
0.465318737312,
1.637885286726,
0.030618065706
],
[
-1.87975246351,
0.619375905821,
-0.078042319136
],
[
-0.880162440386,
-1.326639353... | [
false,
false,
false
] | CH7PSSi2 | CH7PSSi2 | A7B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.08333333333333333,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.16666666666666666
] | [
6,
14,
16,
14,
15,
1,
1,
1,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524547"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7307631889037529060667120742960850200870993352140156941796729869500949634491621702702354872405050205455697115408350832507479323831350502696964082968522423 | PO_1004939591169640000096011 | 10049395911696400000960116000819680603310735026769911222112527700601400217178952338246894119401716916821496790758712620947342729437668329096216578572865421 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,661.773441 | null | null | null | null | null | null | null | -24.190108 | null | null | null | CO_1163622694681597257379720 | 11636226946815972573797201590170794631979240674826795034698992375414840463894272559375365014832966837537690103961437608272728102262210029793503359975879743 | 867826591785256881288663700243107166435222586325213037800445742179799671671534947780622013508608748433012308220878346282498977154915859835863193782470925 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.292359980012,
-1.455109239296,
-0.004054485785
],
[
-1.822565114298,
-0.121712976794,
0.294893992085
],
[
-2.261878620131,
0.693649374447,
-0.840854057102
],
[
1.278324031393,
1.182312389541,
0.279737265032
],
[
2.04007337092,
-0.740689112... | [
false,
false,
false
] | H4O2S3 | H4O2S3 | A4B3C2 | [
"H",
"O",
"S"
] | [
0.4444444444444444,
0.2222222222222222,
0.3333333333333333
] | [
8,
16,
8,
16,
16,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524548"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9098059406805197458551442051238468506204040633023425867025818784155516906301991909726719813893925784031102832299628633234100914495586508036229745605115888 | PO_2012450366260308212891463 | 2012450366260308212891463631310260778229472578408902754762017294376759829810861186987273052597670314343563953169333328655725400873282429354883489125048971 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -31,160.780755 | null | null | null | null | null | null | null | -28.141067 | null | null | null | CO_1217684516536429086939588 | 12176845165364290869395883394670283415431550877794104280464605827789033149522949166833263991311794205812872887297585145931982911377612662794719724176143965 | 3373422281886220339399064066215065540192700990984509383209216994257694669769074563103932039239138909029249927373852729627925637776432604379526439196487234 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.198092684142,
-1.319312662761,
-0.13875520011
],
[
-1.620314134146,
0.877715359086,
-0.04128481166
],
[
-0.0555777434,
-0.039167320846,
0.458634687087
],
[
1.390439258498,
0.46260993541,
-0.120838814799
],
[
2.632716789857,
-0.237516174393... | [
false,
false,
false
] | CH5OPSSi | CH5OPSSi | A5BCDEF | [
"C",
"H",
"O",
"P",
"S",
"Si"
] | [
0.1,
0.5,
0.1,
0.1,
0.1,
0.1
] | [
14,
15,
6,
16,
8,
1,
1,
1,
1,
1
] | 10 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524549"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6839537196356778210727026339994262022322202989699582985920549346865260672113393201725697242666013236081214879235143381743631777747740646782716367277906381 | PO_6104054429261342731900499 | 6104054429261342731900499234909280829379856163845185990091722416238462450028651528037024238658322630841821190610851150929950874539461740493542988387828042 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -102,102.763923 | null | null | null | null | null | null | null | -24.379711 | null | null | null | CO_5563236710627874176157544 | 5563236710627874176157544640687945084817118770212034751853041355701558500569617463495098735724738036541116786418441931131379476214714249653751520511295642 | 7376571276415725759515840118315644468912486270090676262591019452281954803652518064157989200976743284754082447872625533387110911089386931430545035237920394 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.787913806146,
1.013010139714,
0.52928768772
],
[
3.126509769925,
-0.19800960496,
-0.33281748081
],
[
-0.659223639577,
-0.406111844025,
-0.036414921803
],
[
-2.566224135631,
0.725179820538,
-0.276090800877
],
[
2.188541925822,
-1.68749307753... | [
false,
false,
false
] | CH4BrPS2 | BrCH4PS2 | A4B2CDE | [
"Br",
"C",
"H",
"P",
"S"
] | [
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.1111111111111111,
0.2222222222222222
] | [
6,
16,
16,
35,
15,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524550"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6638483986343313020284728955905610900274132053488282939600332027103181304367422572588422470470717042076621855817711011702999888776262542443865855277881025 | PO_9787697791476733081943156 | 9787697791476733081943156822236257285595537709897583799433823451329337629236077348771661822204067527110789587577657127532561975372577726815103258954690316 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -32,728.857533 | null | null | null | null | null | null | null | -35.580997 | null | null | null | CO_5757146810546423977391538 | 5757146810546423977391538363183027363753819641310978482369382397410289689132188119204761607801115764986452291543320380946199254664065519528138013999736727 | 1494667032460378759707507371710401866693551410488368554153287347723793843536329602299716610419701887858485192546944664441842636362660029166044158049612700 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.188497550785,
0.412904245685,
0.01434535412
],
[
0.179427542438,
-1.599087385482,
-0.009617880955
],
[
0.897560563843,
0.210548142584,
0.053656586625
],
[
0.174083746682,
1.172994200031,
0.159441267498
],
[
2.673030773819,
0.486764978443,
... | [
false,
false,
false
] | CH6OS2Si | CH6OS2Si | A6B2CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182,
0.09090909090909091
] | [
16,
14,
6,
8,
16,
1,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524551"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
4365954385693610560165188989297901090129562042009707041746952819731117390225742616366552222629928207130861730493036925624243671472197603608032735204703461 | PO_6719571165666238500716177 | 6719571165666238500716177724096311804210472035410006030612623906874529423984210498420723607290298073041962000929334111040996815324882008843925718372408023 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,348.0904 | null | null | null | null | null | null | null | -26.24146 | null | null | null | CO_5063996898818269609353379 | 5063996898818269609353379670542840803820317994493572912891213160409710573276992201256474473943022631265042916027103287156951470042729169692825002786836451 | 12119626836393782562512831560903136028493174028831502914951722168338463591222693609710155044252834588461354128955321868323214026374094874678640007365394045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.019104540433,
1.199532608966,
0.17072445584
],
[
1.401824649561,
0.62276420948,
0.755426418511
],
[
1.915961803665,
-0.941662913628,
-0.632159478989
],
[
-1.846830068184,
-1.906162401289,
0.237095739642
],
[
-1.340162607372,
2.00596578937,... | [
false,
false,
false
] | CH4P2S2 | CH4P2S2 | A4B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
0.2222222222222222
] | [
6,
15,
16,
16,
15,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524552"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1668099442325089834847893230246349841218166405579628543944981888576063960978448256020436899316506795766890074588124405806616079332981225134154127940002737 | PO_1771884664694734653738695 | 177188466469473465373869505172722905315557160215706824880742205513668777154179246696684358402140719872923751180949266311599350990582715744978649883433112 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -27,408.105195 | null | null | null | null | null | null | null | -18.132627 | null | null | null | CO_5460933904482517031375726 | 5460933904482517031375726984499645246342247989947580319185505005093956941318786358207286488605639311076360069427954497566839875880809251216485256271293631 | 7882241913824958451344143515116837087831310625977560784944955647545270444508887796428154704345501817471502761467014840437386631947632244310662099833397829 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.236721334334,
-0.444758425915,
-0.342857278024
],
[
1.505936209102,
-0.099704461449,
0.52608732506
],
[
-0.097876598296,
0.546097289388,
-0.249125180552
],
[
-1.263493684477,
-1.09965767805,
0.110094390889
],
[
-0.618021024256,
1.8548557245... | [
false,
false,
false
] | HClNO2P | ClHNO2P | A2BCDE | [
"Cl",
"H",
"N",
"O",
"P"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
8,
7,
15,
17,
8,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524553"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6162092239355526357496265325753059389606547082782779625272025715396532296481812308760012030897103903568280975669873588723867228548426665496775552400699166 | PO_3420665302413542179876355 | 3420665302413542179876355386612635369785034601924959696025613139007591342648714945072840075779754851965971348741977238260269087328007401001607373890249808 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -21,397.686373 | null | null | null | null | null | null | null | -41.035391 | null | null | null | CO_2163789707231879581340648 | 2163789707231879581340648099320973862421906900931264161547637968766750511358361019614126082555913125066397828581802620731139851735038411925394487985516890 | 3617858214726855254230757699729851561373389252580113786491077349209097458145664831092164289943434096014108267204688295635094753452084057045148201025789143 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.072727316188,
0.137434213467,
0.460404176112
],
[
1.983983928124,
0.336916272744,
-0.294065032315
],
[
0.542867598061,
-0.570666916278,
-0.204989841699
],
[
-0.718152065395,
0.469605060871,
-0.260761765551
],
[
-2.333870285957,
0.2378397968... | [
false,
false,
false
] | C2H7OPSi | C2H7OPSi | A7B2CDE | [
"C",
"H",
"O",
"P",
"Si"
] | [
0.16666666666666666,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333
] | [
6,
6,
15,
8,
14,
1,
1,
1,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524554"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12871582299413441331424553132608272131176368995364561412888668341771322667113449961711901001836670395946906622130771164248396677589870711318755814221565249 | PO_1565980029998759468016885 | 1565980029998759468016885902858162070827655907821456498443138492926697135057736062332200894341465274773270506565937622251203084502091566567207318131083174 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -103,634.685541 | null | null | null | null | null | null | null | -22.945142 | null | null | null | CO_6254004996077458443155373 | 6254004996077458443155373574430781624614921927351246608200208461639460639318926742231934350866139921280785081345491972931239528881840686533013079824211423 | 3996869213907236322431125095222436309000952768426934760083514021955289679496699163445526875516251435759247057171201171255663293433558553471267949747964587 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.756519480466,
-1.310376880752,
-0.174347565628
],
[
-0.618470638529,
0.587763845861,
0.035262017952
],
[
-0.631607591695,
1.606617167776,
-1.221105370142
],
[
3.076554445418,
0.217363580446,
-0.074558858616
],
[
-0.489066100116,
1.15075991... | [
false,
false,
false
] | CH3BrS3 | BrCH3S3 | A3B3CD | [
"Br",
"C",
"H",
"S"
] | [
0.125,
0.125,
0.375,
0.375
] | [
35,
6,
16,
16,
16,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524555"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11016253286948330059137474827686714043885904451286839548996976174524494423997465347198503445239344275957488461650194529860104756315856915663521275364174849 | PO_8647904480711076961286830 | 8647904480711076961286830670579303847038880779906453375315183695720216710646742735073123901271541174417790906192859865730938225040349753858719827592305363 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -26,019.581595 | null | null | null | null | null | null | null | -34.068517 | null | null | null | CO_9812218603531479998810791 | 9812218603531479998810791936799190879823490848968427377782028127358451386661265971084927642379462750658004496674618821127040020482224919843832076637696381 | 11401644908592087546580710406788792230388128285026601370315747111702870709539357717830403163580905624365432694847159429614625751661079674615756758701665088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.803334371868,
-1.508555945182,
0.295537625573
],
[
-1.060637349473,
0.128569185395,
-0.404303124552
],
[
2.800476289905,
-0.114519993494,
-0.119219369087
],
[
-2.564384907732,
0.283477906099,
0.318271861426
],
[
-0.125706659282,
1.01989967... | [
false,
false,
false
] | CH6FOPS | CFH6OPS | A6BCDEF | [
"C",
"F",
"H",
"O",
"P",
"S"
] | [
0.09090909090909091,
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091,
0.09090909090909091
] | [
6,
16,
15,
9,
8,
1,
1,
1,
1,
1,
1
] | 11 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524556"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
5524413861921039972735935540944694652007162797042482604192694423682358718136891750384040709929427183692044010143526078568323365273860504772253858969442962 | PO_5103014649395139863533247 | 5103014649395139863533247805146513477415080782324829751042081300351738142631220291817156981915943965125190271075888977301493996799961905680706015586254285 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -25,818.872842 | null | null | null | null | null | null | null | -24.344897 | null | null | null | CO_6847225899134665900137963 | 6847225899134665900137963077268426683407742709158619496734983734452451635214917247998027255346578337993688162696407682052342585004256517067316323274784930 | 10580083907843544657531720890152095931830950231236719927706082050481292312907224768180914798492389474459555378715469198277685362175270314877791759044039438 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.300933240347,
-0.177913334498,
0.534110737016
],
[
-0.623732383135,
-1.327077305331,
0.131197224035
],
[
-1.672074909832,
-0.623229799903,
-0.176521983042
],
[
-1.03968474363,
1.030526293667,
0.041321825748
],
[
1.905310833251,
-0.168509418... | [
false,
false,
false
] | C2H2OS2 | C2H2OS2 | A2B2C2D | [
"C",
"H",
"O",
"S"
] | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
6,
6,
8,
16,
16,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524557"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12118035979069239585783602232032368464569326887847204176156074544937057821730263577453941987002404218032075139186147978873402787640299957167689977508900608 | PO_9797459851441286256009422 | 9797459851441286256009422983451375591494986172989247115158083118219665002894636215267585694457270217202839339070118245057181778141029524187846278387988308 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -42,494.477402 | null | null | null | null | null | null | null | -25.21216 | null | null | null | CO_1805134711729967139734186 | 1805134711729967139734186631411419743553906038164727922094530913709846613465357984073301153972771667564403098326867458497739401317076530866660664348676397 | 9073274381252036958153153302488473657392789636332706821414312959269177485385504953285574365076677394204778808349638787130926281332289274209123490485463280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.690796424758,
0.3492505322,
0.711183052874
],
[
2.98943523209,
-0.069613449212,
-0.713119762568
],
[
-0.646323024954,
0.365586844188,
-0.598843226922
],
[
-2.029702535287,
-0.51686994333,
0.676762318532
],
[
-3.48619321605,
-0.232833050134,... | [
false,
false,
false
] | H4OS3Si | H4OS3Si | A4B3CD | [
"H",
"O",
"S",
"Si"
] | [
0.4444444444444444,
0.1111111111111111,
0.3333333333333333,
0.1111111111111111
] | [
14,
16,
16,
16,
8,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524558"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7264985188869751387984362835201209889804751466261899422258273510359514209374106125004996776002295278610420850806744461352923147037019293698117513900627829 | PO_6948150752400615683401572 | 694815075240061568340157258120347661551559970411263658514143260725868552060322173611837128420432274207454425789967145992839901917944018079993122126590708 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -21,984.555313 | null | null | null | null | null | null | null | -52.492184 | null | null | null | CO_1205118300289075318346571 | 12051183002890753183465710102791450976900888617881696811563918911462079890202380084296251955211848923384141522525318597888678823481638912942574799016637415 | 6766258153078555738269967149951238262923145527331413021693450190126538423592907138026345453554459939409149941103324775541937395959173899366754340696486310 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.356867896899,
-1.129462587911,
0.921237418266
],
[
-1.241948456218,
-0.020705050848,
-0.501961813014
],
[
-1.085988797212,
1.557996937141,
0.360766713534
],
[
1.558755376253,
-0.336171635545,
-0.568909303254
],
[
2.101442702982,
0.30538609... | [
false,
false,
false
] | C3H10SSi | C3H10SSi | A10B3CD | [
"C",
"H",
"S",
"Si"
] | [
0.2,
0.6666666666666666,
0.06666666666666667,
0.06666666666666667
] | [
6,
16,
6,
14,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524559"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8896540760194627599537288523227126532349335274563549008880951504107513785929549732686143001048538947227669581170281562614650982925420669197408052103906346 | PO_3987088810875491063532663 | 3987088810875491063532663405877169646390367408405870269693847799011445117427231430548956995742309585885770247614654870670206256744973420053694487080009311 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -102,069.821091 | null | null | null | null | null | null | null | -18.717539 | null | null | null | CO_1986571860782300960911054 | 1986571860782300960911054787670860557209185703785932751584509125417998576430470069448792815405028263095944477567668115855858161941823442821636204648371163 | 4402547225830426563043571958774061111286828607505978374816275314470202666488050248696140426991808346733514599290694068726909714915535316918513674577721575 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.631857513668,
0.0925214927,
0.141454843336
],
[
2.150450129685,
-0.254079738075,
-0.122876009253
],
[
0.491790155433,
-0.014159641208,
-0.259834778207
],
[
-1.959237047963,
0.891328596143,
0.086709948271
],
[
-0.03287305865,
-2.127828220486... | [
false,
false,
false
] | CH2BrPS2 | BrCH2PS2 | A2B2CDE | [
"Br",
"C",
"H",
"P",
"S"
] | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
16,
6,
16,
35,
15,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524560"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10780776440894350345115469554317624452363645495263400957575806451729285932626171488215336661505955543830396153895796892745335311834149482259809760120441135 | PO_1681854276933480077002581 | 168185427693348007700258196891092850492431239113290762095523948143426812573833506404521336574443816558006618472053337352277351071201198892701604054267682 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -24,840.434901 | null | null | null | null | null | null | null | -31.131657 | null | null | null | CO_1103371119616990224384929 | 11033711196169902243849295167621553637740769402571673020785760109400634329215340593070411158189677415745980532936267959439170971414751522047180374480891605 | 7983048053888721500768991266608358516395964982956315072205067773680353888738527778991163895749957039658761262992723372185326677341149511679080855002449507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.688261609335,
-0.528714494387,
0.000202499348
],
[
1.335968907,
0.375939019232,
-0.000131730717
],
[
-1.335978353041,
0.37590545311,
-0.00013744566
],
[
-2.688248321483,
-0.528782036223,
0.000197793461
],
[
0.000008462455,
-0.673758504879,
... | [
false,
false,
false
] | C3H4S2 | C3H4S2 | A4B3C2 | [
"C",
"H",
"S"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
16,
16,
6,
6,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524561"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
6207501229063554719039920105483294856038321131866022341989873702621117617548529886152855821515949231621597491988815141359511969535383433639060166799375150 | PO_3657890762101462229555807 | 3657890762101462229555807210354966359737222886810622809974816362802306786206045536114378425789412337988220855906029427802866936046677159559033030323841706 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -34,155.539647 | null | null | null | null | null | null | null | -36.537204 | null | null | null | CO_9426270680598506559630277 | 9426270680598506559630277806173617236267330011981190512212279742599582810317834883428984701624382590017495521942239493714093074112592886534275853415917312 | 9285000877619869634256191695210774941194299026011038142503825720411259554708131331015456291161376918948477150863814245701862231885975406522225800966607429 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.644775279525,
1.259885435849,
-0.465136727652
],
[
-2.0497548074,
0.0181742647,
-0.11025984598
],
[
-0.707097457472,
-0.394756362131,
-1.050067708749
],
[
0.797101617999,
0.597600756113,
0.079475228423
],
[
1.851773063982,
-0.918545528342,... | [
false,
false,
false
] | CH7OPS2 | CH7OPS2 | A7B2CDE | [
"C",
"H",
"O",
"P",
"S"
] | [
0.08333333333333333,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.16666666666666666
] | [
6,
8,
16,
15,
16,
1,
1,
1,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524562"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3172101965344408095530383434173060214948170890806805834664297524059085892301913602797052887059918917949204475841392562651399800808955231545909598266190283 | PO_5127502253060742855387365 | 5127502253060742855387365844670769650732827425196801591485127008272042911505452746679889830079239406692747763698608948537749758093035345407041897535381315 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,380.355928 | null | null | null | null | null | null | null | -31.226328 | null | null | null | CO_3245386660465962978157437 | 3245386660465962978157437377073088608868006768512089365175276847071779509885413144273030986925432594342243129793598520464524999456129661097478622286064063 | 3145051538719933548113751105357803163894392178657695363536872317783843220557970431642022665812500108014299605184533271309135227806914244194284776785583791 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.322269451449,
0.095224409801,
0.651072442665
],
[
0.727216136292,
1.088918771421,
-0.474006962236
],
[
-0.511715548816,
-1.678207841584,
-0.393670939055
],
[
-0.689144283694,
0.01407986966,
-0.287172357203
],
[
-2.313158383791,
0.5284363864... | [
false,
false,
false
] | CH6P2S2 | CH6P2S2 | A6B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.09090909090909091,
0.5454545454545454,
0.18181818181818182,
0.18181818181818182
] | [
16,
15,
16,
6,
15,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524563"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10512439680088174588682879203544187254387128609231273172249383764980889220015502580282484248980046592756045764071916986040681426181114599496353827319202682 | PO_6472803306280539413056698 | 6472803306280539413056698025887880191647976445155787547930344084862013397548138022394440274518815084346866617742472855332692770255651773160097858510400942 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -32,723.947755 | null | null | null | null | null | null | null | -30.671219 | null | null | null | CO_9125271142537797843360549 | 9125271142537797843360549103385312659394403756906185451164336220939232578873459089735101124773668030354024513666535750713386923592672628143149270155177603 | 11782674658002052907188167750169173834997835786684727104570206854694892965698827724449670150228307185216636351148303261006243579282291664540917693194477805 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.073664846841,
2.068617213007,
-0.034462427715
],
[
0.473191930782,
-2.433886282925,
0.165342374554
],
[
-0.241948845984,
-0.97416131337,
-0.627864746656
],
[
-1.176039371129,
0.155190321086,
0.195588703419
],
[
-2.589142986897,
0.4524852293... | [
false,
false,
false
] | CH6OS2Si | CH6OS2Si | A6B2CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.09090909090909091,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182,
0.09090909090909091
] | [
16,
14,
6,
16,
8,
1,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524564"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7375961085387160072363462402270346742427147211197839351585404011025786236791273902099153410470614964801563004586530122090264396185278082242190300567275347 | PO_7671134221595593618767111 | 7671134221595593618767111606942949780602457191636782443044971340621766755460611954488408714196237456303667888877545982931560726036942299534912729766661938 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -38,389.156389 | null | null | null | null | null | null | null | -26.389544 | null | null | null | CO_2461735337345791055633863 | 2461735337345791055633863025849920554750004057652040320073556412838871256920902334025505129415056398135865457238781851929190311312425412192305583931395361 | 8533024898551316407928823984094463740350265906519343282039041928904050242350738999394046714257417155459855692465642774585185796661295865443724751738837597 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.662000898509,
0.735685681276,
-0.34434446668
],
[
0.708913666631,
-0.227890608163,
0.243887918791
],
[
-0.633350944434,
-1.711434655554,
0.093742234517
],
[
-2.159397854194,
1.070278718679,
0.220686413863
],
[
-0.908720621159,
0.03962580807... | [
false,
false,
false
] | CH4P2SSi | CH4P2SSi | A4B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
0.1111111111111111,
0.1111111111111111
] | [
14,
15,
15,
16,
6,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524565"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1225668126567802016187240367727062905362849541570589318976687876022284917940025977940202385054735210423358671497927527808324080604582500787740183283330435 | PO_8491185492878642917571765 | 8491185492878642917571765492491226390456523185936979638814005647345010179012935263970777672841418886321010874795711426574757029518832480947785561125629906 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -39,985.791213 | null | null | null | null | null | null | null | -35.106861 | null | null | null | CO_1184857678625996656501769 | 11848576786259966565017691856723747784982532226509580955940818933275188502684066121169726139831307036445156949853283771785360423455628145871218718358199329 | 5560779742315755199207051372610796251261434078126341284145528156824637553563487595591167887397124976802497021594975615320379491954962981228713019386397025 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.390191911163,
1.512613789072,
0.37957633796
],
[
0.916751954539,
0.037999854555,
-0.55789791801
],
[
-0.844515124773,
0.025679507394,
-1.132451084486
],
[
-2.465979122967,
0.000557514758,
0.610504303759
],
[
1.265980633904,
-1.538717998184,... | [
false,
false,
false
] | CH7PS2Si | CH7PS2Si | A7B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.08333333333333333,
0.5833333333333334,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
16,
6,
16,
14,
15,
1,
1,
1,
1,
1,
1,
1
] | 12 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524566"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3219051778011895819371303717737956125032638354527715564797877180799743845426009607629538159182578865706430524587291159242466282404191616031835368827313444 | PO_6596371572024582133812729 | 6596371572024582133812729182227301938461144371411980434200691211843141241970472193506534807836129171268819556479944074610442277839474586666107286979526384 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,283.226889 | null | null | null | null | null | null | null | -15.939269 | null | null | null | CO_2393884209387602662955927 | 23938842093876026629559278978294315499987896917508344280895331711292617380152495554096956159661003923203433663981918842518740736093489630962937146503016 | 9886451391754574559656550281608298650047048585954039141946648094925889161458410991740534651813162149161546507572991434294788374629661922837833742830240534 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.514625031598,
0.608378160112,
-0.000003516317
],
[
0.781275322665,
-1.350629529715,
-0.000011805301
],
[
-1.517229616324,
-1.025766095277,
0.000008856373
],
[
1.539562599662,
0.470032799556,
0.000011021428
],
[
-0.234430428784,
1.660669278... | [
false,
false,
false
] | CP2S2 | CP2S2 | A2B2C | [
"C",
"P",
"S"
] | [
0.2,
0.4,
0.4
] | [
6,
16,
15,
15,
16
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524567"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
8301626110651985149995550221848282445102472565794841133687938590285373571815487930092349370928093287769390322263817349313946602367218566855883178763524969 | PO_6505331287855160553620171 | 6505331287855160553620171776576464153854436515385800952222655385457234350760286510353774606333395131241413363200308560624740625662142009154719427803369701 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -44,549.909636 | null | null | null | null | null | null | null | -20.218347 | null | null | null | CO_5133304129454106120839974 | 5133304129454106120839974648883069993549438231464476176659837691591303106964329930456102199461753350063716216073994719693178871637818927687516013124684973 | 4707725349633065090452975665463445522219785820004516947004442911015314814797876222830965040816801554495649641491353713737763336462548600696313377334430824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.553754241498,
-1.325482954894,
-0.051713773856
],
[
-1.855548694122,
0.745197753109,
0.092978560081
],
[
-0.28775006407,
1.378697923792,
-0.005784720884
],
[
1.120699585184,
2.028254801412,
-0.087381779374
],
[
2.240102290149,
-1.656209577... | [
false,
false,
false
] | CH2ClPS2 | CClH2PS2 | A2B2CDE | [
"C",
"Cl",
"H",
"P",
"S"
] | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
16,
16,
6,
15,
17,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524568"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12476436297015130356097741140551718602892806107917049828725553159846638751496131263271946141359439801583039428165113052901144995165875926251920088662758990 | PO_4557685956559460716651048 | 4557685956559460716651048481197903858423653940162274270420892168471463541338952341099793025978097530464945045581227396927578648845023829912775097415916392 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -37,941.861629 | null | null | null | null | null | null | null | -19.59599 | null | null | null | CO_9189571309245113709316398 | 918957130924511370931639834484919537869523642813194218798837053512721360928377360186840143320810336999203689452557648220186947990952958231523715435655309 | 9817817069358970273519416079264491335670314040022802436382675648510486584294234311520221262013368260097593596381848665068873961254044962063764772967034178 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.365743848748,
1.357521354379,
-0.137348930153
],
[
-0.1009119578,
-0.518979757178,
-1.228531700831
],
[
1.597478837587,
-0.493089956497,
0.402791986126
],
[
-1.098849506988,
0.041147603396,
1.198842198993
],
[
-1.432290834304,
-0.8620888045... | [
false,
false,
false
] | HOPSSi2 | HOPSSi2 | A2BCDE | [
"H",
"O",
"P",
"S",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
16,
15,
14,
14,
8,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524569"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7705196394028604558984866442944474421154030519118221582944347190866214949821075624169178977526938677540959273584172668556564327418627700779312769543224441 | PO_3818020384566169316668053 | 3818020384566169316668053130345079938594178440285102925283746609212439558041194127209816412903254219488554230565165946711350490597104363507204377424865349 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -40,020.482454 | null | null | null | null | null | null | null | -42.517441 | null | null | null | CO_1878229648439344522596405 | 1878229648439344522596405664258520037464029315456945632619197511562573704800337217465192871367980329624077951393822857789781238676175877529013578758812759 | 2922951445190765907621909615601348258153008625132480604673344501905001016471848433221063301121557775243551001709037801734624794174584892737979894549286753 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.996773667296,
-1.793610349101,
1.114679277001
],
[
-0.948219633138,
-1.447771724704,
-0.667381457261
],
[
-1.383895417117,
0.985154959494,
-0.665767104582
],
[
-0.515383151639,
1.756267052159,
0.95592382022
],
[
3.120819868705,
-0.30373789... | [
false,
false,
false
] | CH9PS2Si | CH9PS2Si | A9B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.07142857142857142,
0.6428571428571429,
0.07142857142857142,
0.14285714285714285,
0.07142857142857142
] | [
6,
16,
14,
16,
15,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524570"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
13207234872977585564127260937037361964526501365711931163609642649437672691335494193562432889882904165769799421949089991844200686886305353917840763031060903 | PO_9071651444913473511343910 | 9071651444913473511343910911544318765744256280739659012595027145886280600616069070833698168657374811349011942707492962035931710430528580924247861624564237 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -48,325.306388 | null | null | null | null | null | null | null | -24.359237 | null | null | null | CO_3736414081243401391987846 | 3736414081243401391987846855734411902051740788066209856745268432963634764553808127538310379196857281838939036534232577060570317662039156050364268538501767 | 4440319731353516875191714383279326979216788600812331829241734626711401993263961196251338083529592677048327275256440166031208046029811857342557217331287083 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.288148974832,
0.401517382605,
-0.112176080508
],
[
-0.440890923225,
-0.531373006947,
1.218658170435
],
[
1.879477302793,
-0.582649434218,
0.618746039792
],
[
1.661429074636,
1.36308052156,
-0.644708877024
],
[
0.461707607486,
-0.6255728678... | [
false,
false,
false
] | H4S3Si2 | H4S3Si2 | A4B3C2 | [
"H",
"S",
"Si"
] | [
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] | [
16,
14,
16,
14,
16,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524571"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
783666278944388689966574422373799351650650953108374163335195700460753194301317054551424372327602726282896607343181491907470089919568283385493934388183393 | PO_7442879690310749882520396 | 7442879690310749882520396154975416591788225155770433454600173825980129736853324698368407720464274431038863243196583589725218112353491737680471781005462317 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,484.846183 | null | null | null | null | null | null | null | -28.086303 | null | null | null | CO_1420955108703116891532841 | 1420955108703116891532841987867451856847261596085599423097883616173981027614329822079266824716273667390018423504987972983514304723249838820049869398701720 | 1151655452718061323257698195843663833199425416693093256061950273000035339325976695076592425775747795086450358133221538250108727680704087993672439712474603 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.344598759159,
-0.652295205632,
0.077255935976
],
[
0.208706339634,
1.249207401554,
0.09425232813
],
[
1.855926491064,
0.940259826794,
0.241924959426
],
[
0.018940189731,
-1.05643534657,
0.153429126819
],
[
-3.138289172206,
-0.088078767596,
... | [
false,
false,
false
] | CH4S3Si | CH4S3Si | A4B3CD | [
"C",
"H",
"S",
"Si"
] | [
0.1111111111111111,
0.4444444444444444,
0.3333333333333333,
0.1111111111111111
] | [
16,
16,
6,
14,
16,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524572"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11943693051449568781265618672158553594183718413068788818884099688187925400437213716247685518667424893857695191164262253773584777344835389552281669872770402 | PO_5439761262555261200826791 | 5439761262555261200826791515445694481890894611255900396813426226624001055745861316103099945971600291120914400821054623378359520758365937771614353314694897 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -36,992.900432 | null | null | null | null | null | null | null | -28.578835 | null | null | null | CO_3292892203275892635323930 | 3292892203275892635323930069944115082991428481087988815955602933588825272845142086921559586737492376666442830693123746368380923407587372240101870976487524 | 10946538873921968864199775202373752405764114042344151736980149679325268635175345782483803437592654855451257422217495986514279996069207199987297202938885686 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.942858435343,
-0.023267711417,
0.124240372267
],
[
-1.012956489912,
1.511815437042,
-0.014794009521
],
[
1.091345343942,
0.736693393621,
-0.561821457409
],
[
2.332789520516,
-0.353391331396,
0.862892895726
],
[
-1.360771509143,
-1.59193585... | [
false,
false,
false
] | CH5PSSi2 | CH5PSSi2 | A5B2CDE | [
"C",
"H",
"P",
"S",
"Si"
] | [
0.1,
0.5,
0.1,
0.1,
0.2
] | [
6,
14,
15,
14,
16,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524573"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7922702763154335633386965545845765914435524380086072350496247007119534933330647833668479474714697373592280011816557183488616046734290752204493985280487782 | PO_1734746483635940857892327 | 173474648363594085789232710267934260515146406088042861165349655351224583235081636093845828885858244980189463658288314862539768723327069736791016551725340 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -31,166.499065 | null | null | null | null | null | null | null | -33.859377 | null | null | null | CO_1274089158031669285951254 | 12740891580316692859512548485896911420028148335573689623380321074892109926741451075439455825175250397761086455325784622982592457158720156088908355840205478 | 3914814776840863410174944227148713379619145017411218531916680634284323858207015380947148064355670480705788019659425476087138056524060706967866185598609173 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.52793463693,
-0.034298199771,
-0.51915730897
],
[
-0.733818775685,
1.305544313396,
-0.029186183055
],
[
-1.909120478238,
0.051428243253,
0.036232220118
],
[
-0.833175449856,
-1.279674695366,
-0.051794932454
],
[
2.187363047748,
-0.056109706... | [
false,
false,
false
] | CH5OPSSi | CH5OPSSi | A5BCDEF | [
"C",
"H",
"O",
"P",
"S",
"Si"
] | [
0.1,
0.5,
0.1,
0.1,
0.1,
0.1
] | [
6,
15,
8,
14,
16,
1,
1,
1,
1,
1
] | 10 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524574"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
12448732857472480018722489122659443091766211677412243140289991439564834091919456418432592321207630595335833080027388700657403822182239633337576074805558372 | PO_1068985411124736969854967 | 10689854111247369698549676537069206349473454714240387913194344731970771346608255153097215336536543968369305398761994957748867790123972868473940376663400470 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -17,500.436996 | null | null | null | null | null | null | null | -27.583108 | null | null | null | CO_2377104314352399030673387 | 237710431435239903067338782481023800709593857438791784227130704129421129452999170478166244188845742374735458882307702081588168697153127255420994462682629 | 7131626567991355290865310109207189812469117553240029665896344544522727243969961092434157628733868911051315473557273482782081423658837047510889102479704067 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.347281425544,
1.234986773333,
0.026918230867
],
[
1.531016173345,
0.033902582344,
0.177644196683
],
[
0.302461601871,
-1.179982509622,
-0.033825542598
],
[
-1.163797037881,
0.50227311971,
-0.399569509207
],
[
-2.138941412438,
0.599924599837... | [
false,
false,
false
] | CH3NO2S | CH3NO2S | A3B2CDE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.125,
0.375,
0.125,
0.25,
0.125
] | [
8,
6,
16,
7,
8,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524575"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
5111065667689895293432856166852210801209733386219585345615799003438060117904706803879169017591924417209385234611313915634693094092000681750419363616677918 | PO_1279619102598910587927922 | 12796191025989105879279227162701249903985947578519252081385483515139612705656156010234466921937227991604256533700770105029919082339852321624024517964217135 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -51,180.994576 | null | null | null | null | null | null | null | -28.595611 | null | null | null | CO_9687915166800397091792485 | 9687915166800397091792485075510660450516274149167628133104483903767875791442267115784328829163877093581678227814086203111087142486203139842085484728670776 | 10163293505462111014254228781382918145407642543051976357724613646619541365210326615106939782823351045274954969127853035975598099164260967389164432125262987 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.416598364041,
2.031919841937,
-0.446541635354
],
[
1.743218784788,
-1.855490867095,
-0.277610856159
],
[
-0.318951443079,
0.109358244982,
1.376611925286
],
[
-3.624992916155,
0.734588703122,
-0.356794527179
],
[
-0.260750796349,
-1.14353665... | [
false,
false,
false
] | H6P2S3 | H6P2S3 | A6B3C2 | [
"H",
"P",
"S"
] | [
0.5454545454545454,
0.18181818181818182,
0.2727272727272727
] | [
16,
16,
15,
16,
15,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524576"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
10916094581092047718381734092219294662983288531104575518637109212582901902720488930753913442574410253818776696232250149392526344440150605120022123277841657 | PO_2536896694043314554788387 | 2536896694043314554788387421030499853245817329377265985509979035925623567472612033308277035016019259869119667388222333558050535670776742938238745137251458 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -31,813.566619 | null | null | null | null | null | null | null | -23.652292 | null | null | null | CO_1553007501965819827030957 | 1553007501965819827030957273857279318038635263139507941124797171287272498551434979827182589693885084386658629024901945112698494512624757329669177765203851 | 10668109578598675734211290516083579375926078599419722877126033348011215258596128559922907838922768549141940196138334214381528727764532535012513015711914374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.731216665475,
0.433062087598,
0.477036901364
],
[
0.335138249289,
-1.528057911605,
-0.750774710418
],
[
1.277486839064,
-0.370848916066,
0.709754181588
],
[
1.46261814952,
1.304184696231,
0.265193621596
],
[
0.982011129496,
1.560215834886,... | [
false,
false,
false
] | CH4FPSSi | CFH4PSSi | A4BCDEF | [
"C",
"F",
"H",
"P",
"S",
"Si"
] | [
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] | [
14,
15,
16,
6,
9,
1,
1,
1,
1
] | 9 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524577"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1406895500567921841772833742424277276716364051782317375994866717576400123357476675738558216136241652725525061435346503037448726289933257103101311551277726 | PO_9779750747780682382483162 | 9779750747780682382483162814649638733942170781588379443856481623085792385499719290824727262141449512527691077732331820167597683556193657855887266383696039 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -35,020.97727 | null | null | null | null | null | null | null | -23.220593 | null | null | null | CO_9019997720970908736807549 | 9019997720970908736807549993916700565793429159192541550542103059232219521033628394466999127818751296632604323949372711863593503429508837098563285572448368 | 12697271329768336131644895163592697167612832511242590334642312691966037311385536492459157576683098371279069233743117812575609252735068599174628634521851427 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.562740513039,
-0.615806123476,
-0.01904594553
],
[
-1.008328116843,
0.737036944033,
0.028716963111
],
[
2.084889866505,
0.638805200152,
0.020624038442
],
[
3.036108731138,
-0.721102233903,
-0.03110998399
],
[
0.415166097006,
-0.34911416682... | [
false,
false,
false
] | CH2ClFSSi | CClFH2SSi | A2BCDEF | [
"C",
"Cl",
"F",
"H",
"S",
"Si"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285
] | [
17,
16,
14,
9,
6,
1,
1
] | 7 | 6 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524578"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11448789779027699295276637558330502454900068735098792673703025062424973204358466531273697966367516892472095758078281621120904587162622168454849924161513366 | PO_9061827393917977762906140 | 9061827393917977762906140095006539316741054861947058752983497857735166626734367303753312673718175348502680916998617325760325182185562433730015552947992289 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -16,740.341385 | null | null | null | null | null | null | null | -37.246847 | null | null | null | CO_1298632338462812719279344 | 12986323384628127192793449751020003046677580360834490129228995345256521835396786689913031544430601274381765854935430126993494314391074880875983216524091253 | 10570525250655097762368387975095824128906200434784248440788058115737268669185391836822646627889673257188434951753139962586284570919631012901768611139373057 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.233166297816,
-0.479745138115,
0.578333077889
],
[
1.326098577217,
0.498531862252,
-0.378766905335
],
[
-0.367570390523,
-0.181444491778,
-0.642411589946
],
[
-1.26144205518,
0.097268875449,
0.5505742858
],
[
-2.526955319509,
-0.40021751670... | [
false,
false,
false
] | C3H5FS | C3FH5S | A5B3CD | [
"C",
"F",
"H",
"S"
] | [
0.3,
0.1,
0.5,
0.1
] | [
6,
16,
6,
6,
9,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524579"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7241883005183009719662140598452609180971486852283919403104870910180610308310611737033901166458296969718991811465475107875028794918755372291996086955693030 | PO_4078690839712212107661741 | 4078690839712212107661741917559538207991331607699906799576425656381469531398192099480711799333678058273611891955989272092935473530085837625115021658787779 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -102,103.84641 | null | null | null | null | null | null | null | -25.462199 | null | null | null | CO_4811556029015403691087620 | 4811556029015403691087620151254817088258382889168464169339453411183764469136970068117624397199800723415776369751900993940659875119911989894369217070432570 | 1008476595459467608370983198672250123365586305010056300414500959774438546787672324184984328193166667808542899297462283778962394123706551679330578947437526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.171604408989,
-0.037505889517,
0.043344459672
],
[
0.280689718047,
0.105761153273,
0.002009009472
],
[
-0.452048767537,
-1.489716165929,
0.039676767037
],
[
-4.186129133462,
-0.071333861636,
-0.078890578119
],
[
-0.570183205095,
1.571628398... | [
false,
false,
false
] | CH4BrPS2 | BrCH4PS2 | A4B2CDE | [
"Br",
"C",
"H",
"P",
"S"
] | [
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.1111111111111111,
0.2222222222222222
] | [
35,
6,
16,
16,
15,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524580"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
1113177257522834249963127820250331873928989971666233665965355588955278003227607176358071734122742422478375049016044958656258807202943597510822781260657031 | PO_3869387317538874394385110 | 3869387317538874394385110750535949285182739821440482439967593669587975047850178447069016821085136445316439756184698323172904627320642767691287231017524998 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -42,359.85233 | null | null | null | null | null | null | null | -25.498029 | null | null | null | CO_1014692482848345648448769 | 10146924828483456484487697742746382104001076250349695563846694656366112152271941616430098193627895937131602440008095582883406555086590476093060203505612018 | 3660590621805909640697238056296375273776234631075097531116024885895192689530605094179641501018081299866960514466353848360126204948083901037787385337453995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.167469713659,
0.671055366658,
0.688270690967
],
[
0.451615126263,
1.298321397217,
-0.4841074859
],
[
1.872420757253,
-0.133661982398,
0.177081837113
],
[
1.576161301645,
-1.581933853782,
-0.100174050902
],
[
-2.018014540664,
-1.03063770206... | [
false,
false,
false
] | H4OP2S2 | H4OP2S2 | A4B2C2D | [
"H",
"O",
"P",
"S"
] | [
0.4444444444444444,
0.1111111111111111,
0.2222222222222222,
0.2222222222222222
] | [
16,
16,
15,
8,
15,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524581"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
250520796279525467031521641258457582361053110284276230410616000699397106187802854417022902778106318988605045766563195678995897432248489025754151523611164 | PO_1260031768036052735930469 | 12600317680360527359304697536398024434492553557217434789646879871622375968773828677551219445059936822770431036309466686495605019264382591962800807607498088 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -14,523.893464 | null | null | null | null | null | null | null | -38.710413 | null | null | null | CO_8610401317283235519147026 | 8610401317283235519147026860276979042374439437078779792702048735211886276039727308174224662459915715846839477656296833732614337368025104624017502611002633 | 841728669010277334371307638536629845275441952222744592570394013786083795545190199591228295215032571284467304319068129492432784783809588164215742913976113 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.445565781678,
0.297229653363,
0.457645301502
],
[
-1.035795066118,
-0.012458119925,
-0.394311818398
],
[
0.526844332138,
-0.776321219851,
0.256414235035
],
[
1.662149004949,
-0.114195143907,
0.182185480205
],
[
2.624943913447,
0.5301366684... | [
false,
false,
false
] | C3H5OP | C3H5OP | A5B3CD | [
"C",
"H",
"O",
"P"
] | [
0.3,
0.5,
0.1,
0.1
] | [
6,
15,
6,
6,
8,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524582"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
7263964881973559712626997321710027126175015329922851114386038744970009277614857381811390136281051836209110413288897227781632056607118897971928361586014 | PO_7248495259825488819958871 | 7248495259825488819958871480501189803398588835410050662029181525235506376398371429367179724606804297979210917471365265299401648929941443937807948059210312 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -16,489.513013 | null | null | null | null | null | null | null | -29.164487 | null | null | null | CO_5717389154929300094836938 | 5717389154929300094836938885091295054701760539012717639721288505760221247110841551991003318595293592556904592683822728035881108175390077489271212456566942 | 10716213029598421038050744743712353876381009836629854581175465798683715301394747950606473009970247217827160468684725660852253763872032990304225896762183271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.738025927166,
0.406687760484,
-0.002403005671
],
[
-0.149111353881,
-0.295791584783,
0.000528390286
],
[
1.095885912934,
-0.051483594564,
0.001232825064
],
[
2.045199497203,
0.734154111405,
0.000493515558
],
[
0.730426772856,
-1.5019276024... | [
false,
false,
false
] | C2H3NOS | C2H3NOS | A3B2CDE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.25,
0.375,
0.125,
0.125,
0.125
] | [
16,
6,
7,
8,
6,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524583"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
4331947316410790207822084143201609288853616632551281987020799550691891576011089444081991676357249607983107164917840559569994577053086746993431730285014331 | PO_9038717332171261570384079 | 9038717332171261570384079960503885054816917430122993004708800548236315792825607442060830968802605211430639033693066564767910526761132786304598135896163126 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -30,491.839009 | null | null | null | null | null | null | null | -45.808609 | null | null | null | CO_1256777361515250563586827 | 1256777361515250563586827735007321540344960704947663511171832799656740418457154268702225843549937391035117325230986156309445609822594270130722042402579173 | 701076023880563867916183599358894038516967716361040894859977507456673952508810928495103024398269940814017294484068049256947945165459913762830374494859347 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.352102983415,
-1.51074043861,
1.219674128386
],
[
-1.378773187144,
-0.285819452114,
-0.192073271453
],
[
-0.384089838216,
-0.874565463289,
-1.401402352309
],
[
-0.615407513269,
1.860368675591,
0.411573259588
],
[
2.595247748169,
-0.3448436... | [
false,
false,
false
] | CH9FSSi2 | CFH9SSi2 | A9B2CDE | [
"C",
"F",
"H",
"S",
"Si"
] | [
0.07142857142857142,
0.07142857142857142,
0.6428571428571429,
0.07142857142857142,
0.14285714285714285
] | [
6,
14,
9,
14,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524584"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
3006687356882734692802926910583540613637023757905793974579328753651852068117183863944082844989509910368248676935098358052847983293279236798740553079499693 | PO_1188067538864213690656003 | 11880675388642136906560035208299645424980523556019157186163793786063362119569743190984374667686678844037842379894821915440592331279858673725074445822748034 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -29,705.872456 | null | null | null | null | null | null | null | -26.239335 | null | null | null | CO_7296134878966262921207530 | 7296134878966262921207530950282409890845249497305976297795171930210926567530965321168335941708983009479654772017605002632609156467958458862828454507900779 | 10114254390787824486195393970232345965586587223780868621184088075264226452698178916407411598501047004741385769948265149614393467076612377342169349101568021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.325937356263,
-1.031631337187,
0.001231028129
],
[
0.202338007955,
-0.223145410064,
0.004362964312
],
[
-0.346850711375,
1.334221600136,
-0.018841889553
],
[
-2.067026700572,
0.655215427889,
-0.025140107993
],
[
2.28915022869,
-0.534381121... | [
false,
false,
false
] | CH2OSSi2 | CH2OSSi2 | A2B2CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.14285714285714285,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285,
0.2857142857142857
] | [
6,
14,
8,
14,
16,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524585"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
11498970146931590062788621240196733563015806881082348524830389474036861992077527446404163195711680315041114197580793834731800568031242880793746925145940917 | PO_1651113919627484753881072 | 1651113919627484753881072837942358840035889726412129429040220671052573461613339495095060016750033608701754531022708414579989352840288563001218288797901697 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -41,347.451917 | null | null | null | null | null | null | null | -25.602977 | null | null | null | CO_1096424709453391789699559 | 1096424709453391789699559338738159573814208401597889570203458996166837856418008361221703409869057387923233268993263123530069460415881306530438104819830735 | 12710373134778985164012103792596516996410678050362629619676644237548725590245922323511694875032037456772089319760911958447151537053929637171245460481814493 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.222631170083,
-1.660671668647,
-0.00887092948
],
[
1.265475257359,
-1.037737713759,
0.020259348204
],
[
2.051772761007,
0.893670026194,
0.040305089024
],
[
-1.540004387551,
1.394032299564,
-0.024447206567
],
[
-1.653258602578,
-0.590954637... | [
false,
false,
false
] | CH4P2S2 | CH4P2S2 | A4B2C2D | [
"C",
"H",
"P",
"S"
] | [
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
0.2222222222222222
] | [
6,
15,
16,
16,
15,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524586"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
9910840554749835506268887290977002437366990751751294800573679430470919755879786060514723913839113863397224725711021863874315099569507496578268428143093838 | PO_4417601037791444693957468 | 4417601037791444693957468834339046291849213997517868948059896530463776647402851254685563746810599968922757617188390946264714442246906649076191197086943172 | 2025-10-31T14:26:46 | DS_typ49f9r0b6v_0 | 1 | Psi4 | DFT-ωB97X+D3 | -27,556.391508 | null | null | null | null | null | null | null | -32.816081 | null | null | null | CO_6921716575611590334868045 | 692171657561159033486804572036272310920794195831849558728506789496977995596841313405718292627322651813375999960565919358032206671254959524181572078218849 | 10821096269270364376944865819940658412950725727142348476440413196877696784963503284278408461986094677380415736109877332632693403605519061568917117256556834 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.347060294231,
1.004399596549,
-0.138834478265
],
[
-2.037824691698,
-0.285423335568,
0.276014263045
],
[
-0.526282698891,
-0.919472391905,
-0.118133960409
],
[
0.5795381269,
0.35649794205,
0.608363606817
],
[
2.194238369369,
0.336438593275... | [
false,
false,
false
] | C2H5ClOS | C2ClH5OS | A5B2CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.2,
0.1,
0.5,
0.1,
0.1
] | [
8,
6,
16,
6,
17,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_all__DFT_all__524587"
] | null | data/MD/3117/MD_9204400245124716937603117.json | null | null | {"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "92044002451247169376031170736908149636586639793337852279242287937401113720691682157446485733860264161601746505586121... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.