VQM24 -- ColabFit
Collection
Datasets from Vector-QM24 (https://doi.org/10.1038/s41597-025-05428-4) in ColabFit format • 4 items • Updated
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5234408419127247539756469205981920651776965931895937120892551959344797495984352955071152514744962416686654413361256859021060621212500885852312724478149831 | PO_9319710286732244128489313 | 9319710286732244128489313365253972313197861513295464991018259456951828174263080407551438142430353188776212586578520619089355985011243156901070169573253323 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -154,698.785304 | null | null | null | null | null | null | null | -19.929685 | null | null | null | CO_1152416578829855071047314 | 115241657882985507104731473513201975387993699923146688109378887367524231154399497829381558143228286409864962672531338879941280687509511504110629766650879 | 5724732262084018790613311038379026359366215703422968778932778466752130877593508904658972513167668098904159217808480149821385088845877134009182577422720562 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.906865967441,
-0.398467951268,
-0.000029294062
],
[
0.0233508429,
-0.326652712886,
0.000025544837
],
[
-0.743213208055,
1.382871944208,
0.000021428921
],
[
-0.677405724365,
-1.462342628497,
0.000009366556
],
[
-2.396600908034,
-1.5376429133... | [
false,
false,
false
] | C2HBr2Cl | Br2C2ClH | A2B2CD | [
"Br",
"C",
"Cl",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
17,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__0"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
803776876838212269033274047428343329600603935096837257052264125201876546316887544906002608278925698818917533909941515286517778213831461009123556001495804 | PO_1152176739766902585255994 | 11521767397669025852559943121804256821629539102318103112155407087162134138538006162432406958643362527470628849443806727932780427104424638101409641341268208 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -154,698.786035 | null | null | null | null | null | null | null | -19.930416 | null | null | null | CO_1663082354642224905997715 | 1663082354642224905997715709659425331550304232587691953721520062525316324650320334564187825086424714762939852873073786604611548804160514620896595835204680 | 1992879014816920557064463052436910811026367977876026968335396513679359767446748541693520386594325703155612612570099589332885792122049300630987476361142768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.124942107184,
-1.661822850092,
9.19313e-7
],
[
0.736165597284,
-0.624544997392,
-0.000026704987
],
[
1.105342531284,
1.212985295308,
0.000001323913
],
[
-0.486617170116,
-1.157459183292,
-0.000014087987
],
[
-2.077004448616,
-0.177059115492... | [
false,
false,
false
] | C2HBr2Cl | Br2C2ClH | A2B2CD | [
"Br",
"C",
"Cl",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
17,
6,
35,
6,
35,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__1"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7358468243093554080831620604612297797384428850160144069200114474375002434016876949669684109261590266600093928856062500647656663125659838960926422840241194 | PO_6432401150613071268934692 | 6432401150613071268934692305297679618152240982012622327428474393371929603593596604143971906744052913727784593838748959836569048313144772293451630392581201 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -154,732.384867 | null | null | null | null | null | null | null | -26.248587 | null | null | null | CO_5315067751862473639120460 | 5315067751862473639120460192330328255297417661270359587645404212893772322849603878934473736979348960293642233869377412504912439414834046196559374934162107 | 9688872381742562304178243869135671039967111425919335050882732853043529926079274884530166692334565728230306795756030379165669935716179332205595059277089954 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00006141968,
0.693404434225,
-1.900179256726
],
[
-0.00004846378,
0.458525428725,
-0.401444024126
],
[
-0.00022506148,
2.021033459525,
0.462925313074
],
[
1.58777391942,
-0.549579664575,
0.115774150274
],
[
-1.58765499698,
-0.549926011875,... | [
false,
false,
false
] | C2H3Br2Cl | Br2C2ClH3 | A3B2C2D | [
"Br",
"C",
"Cl",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
6,
6,
17,
35,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__2"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
10608657878320589005761159146643850206414344509901293911046238150250558770397022341745312956840010151784248724269362717747190908518065433237974533703242286 | PO_2979620952300622381597213 | 2979620952300622381597213566044135654997593387550665593043908211532419553953006335983565172158777557637965223596672871420746187471287089485068969073573110 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -154,732.536966 | null | null | null | null | null | null | null | -26.400687 | null | null | null | CO_1937592162626616895636287 | 1937592162626616895636287906017254456942083783112476130237305316933527897663476279076308447520975516740639477395339676016849209493578041331080275087499671 | 7011925510684828357985183767646663117456719737253192221391849785876817053621020578229436789938689166897687425987666806569594284502754677439587541309450765 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.688187265687,
1.445437871712,
-0.014728111776
],
[
0.010320745387,
-0.324000220588,
0.373149391124
],
[
-1.892177435813,
-0.443272514188,
-0.003805370176
],
[
0.722822334187,
-1.404676076288,
-0.421865098776
],
[
2.435137128587,
-1.55221826... | [
false,
false,
false
] | C2H3Br2Cl | Br2C2ClH3 | A3B2C2D | [
"Br",
"C",
"Cl",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
35,
6,
35,
6,
17,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__3"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5562393460095169250659693118009022622075513719377818840416742883301496289542876382938443603244593701521614794198560930700881945106986541215582822570397114 | PO_4976046280516769924729038 | 4976046280516769924729038612223244372255638443837254225412313219002520478419967396547593433457004680032344885445060648508402373771827015229198127165127313 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -154,732.569789 | null | null | null | null | null | null | null | -26.433509 | null | null | null | CO_4476188884625525750784342 | 4476188884625525750784342814425486360259178907448968336984846670028322837128078527998254597427178765464841009634416323980120738835495994902158053778116917 | 10672286894621857559391820193359824616072246640843701684427988144724331349051091441642536032315521376567152753427224457959910792556464666376664797960517505 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.296806558471,
1.922119029885,
0.046314764511
],
[
0.440676571816,
0.195933496487,
-0.350459884452
],
[
2.251837205836,
-0.438597009473,
-0.010842366798
],
[
-0.519507684059,
-0.661384562799,
0.452346402303
],
[
-2.365444062427,
-0.315543816... | [
false,
false,
false
] | C2H3Br2Cl | Br2C2ClH3 | A3B2C2D | [
"Br",
"C",
"Cl",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
17,
6,
35,
6,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__4"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2962922911727411170220896448986890449740097377764829865967734113143738381380984952562845038508784246371645738538246733501879037007431048735509785573837533 | PO_1340370748550116556938844 | 13403707485501165569388443811957992986236784727662158149143774217649784845588170753603363953419836118424498074622868989046022651442059901470328867315825985 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,892.091662 | null | null | null | null | null | null | null | -21.21157 | null | null | null | CO_4020350778915805230359002 | 4020350778915805230359002703051532471754781273093827225535009743469436990647473821456485755292816250887269360010297228134219834331466137576578841150553987 | 317081789428696364437070204248168665147862284965921400561538863868515147592114536313481048457110905869740535132918549860203456323277088443148459053957265 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.771611524783,
0.141343183492,
-0.000016797562
],
[
-0.001794222022,
-0.482961672888,
0.000004374005
],
[
-1.382209026131,
0.785431754198,
0.000017025002
],
[
-0.249406518219,
-1.791323093682,
-0.000004268292
],
[
-1.487185999717,
-2.2779044... | [
false,
false,
false
] | C2HBr2F | Br2C2FH | A2B2CD | [
"Br",
"C",
"F",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
9,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__5"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8614217433828564971563138830096529173961135256049573425527144121514466157102262852086683330580153717378931644613218766518158485160964916148074217612739254 | PO_1070499593670507638376645 | 10704995936705076383766458521492619436451942369000956219300679180977767574405738161457136367237786857722988148894470149583237599209191279424874773068401169 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,892.164632 | null | null | null | null | null | null | null | -21.28454 | null | null | null | CO_4659123198902353985000221 | 4659123198902353985000221569954168027764145030213161507781314085725187870105012161778694497649078834275820232167223410766685370239719528279648684276298902 | 3485594397437021269496904022265697830518308146324019603449051580329492142119500470546538915411466131655705287212418844187479185974385527572411637492413519 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.519557509701,
2.01107628801,
0.000017271101
],
[
0.681473283301,
0.97758519481,
-0.000014697199
],
[
1.559917394401,
-0.67095193959,
-0.000048805999
],
[
-0.632908276799,
1.18187808131,
0.000025405801
],
[
-1.920227335299,
-0.16970263999,
... | [
false,
false,
false
] | C2HBr2F | Br2C2FH | A2B2CD | [
"Br",
"C",
"F",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
9,
6,
35,
6,
35,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__6"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
4827889715590328825026174767925867607728986483916541876660812847719037674448434442956999994783861261241838807442166888506338793649820965095321966411969404 | PO_8677938788341189561813305 | 8677938788341189561813305767407918616981959306691746038283798907086846087020678716813073515501474484676697019172918334823107040284577074009537934719908995 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,925.97127 | null | null | null | null | null | null | null | -27.810518 | null | null | null | CO_1554424574307254898674271 | 1554424574307254898674271404591898046950067884374214458543996344183370315667234690969366498664212213598890605840412907403176313615634524025272556282470674 | 12237008885931374444569786847040968711491096354251122280422531186730224852957205378361500765928750360301297394241697122999541423792153700448565982198361673 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.000047187299,
1.677767304892,
-1.190746103623
],
[
-0.000046186899,
0.733519754592,
-0.013550206423
],
[
-0.000151233899,
1.435838733192,
1.142026057277
],
[
-1.593992320399,
-0.392910972808,
-0.017854078023
],
[
1.594044776401,
-0.3927044... | [
false,
false,
false
] | C2H3Br2F | Br2C2FH3 | A3B2C2D | [
"Br",
"C",
"F",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
6,
6,
9,
35,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__7"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7541205439459148586449048518956486481980582612637063557553976949118961610264598817460865831422952917593092074633042859908551760539846533115587920815642874 | PO_9424894255349725963876245 | 9424894255349725963876245838496685778918585054485998583211335100333214581723138452327359775745756647266278126174941184257775156902015611387417109495889445 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,925.807006 | null | null | null | null | null | null | null | -27.646254 | null | null | null | CO_5015911949479067215590117 | 5015911949479067215590117985014961089812005328764823730155066228269562775935103879779624981387016106099717157273102397409220694236708584147429468677377282 | 7562719238484494404254368500480255324845081035132461573974631211748543208488532501843517217878699805976923706970981326473172079509225307742284530538169167 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.385675373104,
0.798567019486,
0.032361756987
],
[
-0.001893166596,
-0.496044084714,
0.403366713287
],
[
-1.759395270296,
0.176400284286,
-0.055747062013
],
[
0.233162908804,
-1.795282513114,
-0.347414597513
],
[
1.422814053504,
-2.350041427... | [
false,
false,
false
] | C2H3Br2F | Br2C2FH3 | A3B2C2D | [
"Br",
"C",
"F",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
35,
6,
35,
6,
9,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__8"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
549549225997121318430138976171861378427654354952484627464616484435249576567960991221928699901477982466843554880747999853712870387027500793314522860878500 | PO_7815386301929371683024787 | 7815386301929371683024787643953029636727169065631557232908168568539782803892414733879509166357573165575880501635383436996999757855263425057930336423798085 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,926.014307 | null | null | null | null | null | null | null | -27.853555 | null | null | null | CO_1310941579078470731495945 | 1310941579078470731495945833536642567400740856057514137846642008006979950219406826371903444398718052991064057185561321218121700586853774581253879648663480 | 8510527435838204356984536876027630400542013301882450072600014085123264365164945278423542166748926718402021933669614289526666878973336597383345104497541416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.314822665723,
1.644939908666,
-0.068276936087
],
[
-0.446439775423,
0.360820279766,
0.348813554813
],
[
-2.279179779423,
-0.228248070234,
0.008040882913
],
[
0.497387801777,
-0.548686676134,
-0.402034311787
],
[
2.342272876277,
-0.11746891... | [
false,
false,
false
] | C2H3Br2F | Br2C2FH3 | A3B2C2D | [
"Br",
"C",
"F",
"H"
] | [
0.25,
0.25,
0.125,
0.375
] | [
9,
6,
35,
6,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__9"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7179148055595295669732080269166720660394220840168896897315810974944854172644084202173497877202646082695975496423812793358454000608102696838413680013336424 | PO_1026164153029072070910348 | 10261641530290720709103485529093311978132811429495469832925773929298756307680733526524002518180445644200589710396242995445045599749486838422894029869456836 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -142,157.821302 | null | null | null | null | null | null | null | -13.642509 | null | null | null | CO_4954319641002203398790952 | 4954319641002203398790952684810508748159111895426429716198551281313166768077960950756551161823063669325663923731848535101113551022413111869786690914889656 | 12146253888672287873108863664025072186446857859684114904370616644656300462612893069497020882437604101615020062000979054563865862135066074189505443390525485 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.000141385596,
0.000042467242,
-2.398224139282
],
[
-0.000141385596,
0.000042467242,
-0.604292489182
],
[
0.000121796704,
-0.000079147058,
0.604292400818
],
[
0.000144364204,
-0.000036889858,
2.398224152718
]
] | [
false,
false,
false
] | C2Br2 | BrC | AB | [
"Br",
"C"
] | [
0.5,
0.5
] | [
35,
6,
6,
35
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__10"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12171011973358685137992452799555135836996976917341518686411059180245453958532649828667803228334405319068911335157334325073877231733945736590737521210062233 | PO_3320296594101521761349151 | 332029659410152176134915165795281469044642424647342340213075109989081227602261393318385932474128542980853788444373214505960358737558687547432450439945225 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -142,192.43863 | null | null | null | null | null | null | null | -20.979177 | null | null | null | CO_1144105920185686568149193 | 11441059201856865681491939157606049573710447274537508087351694768407706920795589283815221961521333802427060539443081634979568427986644669214750052317575304 | 2118767100602943057599252244600216063787683089408042265149202187821219733927663541987338070011557369105940736278643650921040179474169108076554502851682496 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.029071480191,
2.088944893179,
0.006341635589
],
[
0.010587913191,
0.760804854479,
0.002309669189
],
[
-0.008072469509,
-0.245486044321,
-1.594478163511
],
[
0.001103265591,
-0.255290336821,
1.592957900889
],
[
0.034047256091,
2.643948183779... | [
false,
false,
false
] | C2H2Br2 | BrCH | ABC | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
6,
6,
35,
35,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__11"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9123161717141541002320007555838090819509696030565500034400683092393250198256359129584306318436466337231583999435490603565782142632951448116371445488929818 | PO_4058419253521674584199897 | 4058419253521674584199897098990890325717542144690609710956213466078847917158066385813281904413539301681225150452911680893071105356275300267486198251375156 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -142,192.547615 | null | null | null | null | null | null | null | -21.088163 | null | null | null | CO_1335764004030375252947929 | 13357640040303752529479292645462126979607738899819724797256646875867052789823682557607657384804708865565767880885734070087005440703794143560899735299398414 | 7437232300087237619761641296857554449900413319292332560407337660721889574321174827205124551866685596740115432691611769992013827992063403207250132993927054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.292508795802,
0.177509166978,
0.000013714924
],
[
-0.509253111702,
-0.425685187322,
-0.000028238276
],
[
0.509253080298,
0.425685146178,
0.000028197824
],
[
2.292508801098,
-0.177509160422,
-0.000013710176
],
[
-0.397214683402,
-1.51044490... | [
false,
false,
false
] | C2H2Br2 | BrCH | ABC | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
35,
6,
6,
35,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__12"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12428431314267249529840743900284883357553755238225007715511666856806329987447129304835592200106063552881242716874735131935257770299523874981719719457587816 | PO_4189172334093316253253907 | 4189172334093316253253907637448053727892487740223949201992773888798812745594641488359971368208660898706958975216935080258949837761632052208765186304442812 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -142,226.232873 | null | null | null | null | null | null | null | -27.49276 | null | null | null | CO_9116428775507503070929446 | 911642877550750307092944616310125757735837161993818849513954188806798142780105601528791219772948005812114820457163728547768772846137447766021846528169133 | 8750637591880081401745180849382064911007316273223495914646425183987021593833781147073809209241403698485885221303808714408167776276791802363917691036215124 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.001202337099,
-2.099081699875,
0.20058493751
],
[
0.000768099901,
-0.732275039175,
-0.44832458309
],
[
1.601099375701,
0.266472228525,
0.02552125871
],
[
-1.601010579899,
0.267603018925,
0.01817311091
],
[
0.894506262901,
-2.656376759375,
... | [
false,
false,
false
] | C2H4Br2 | BrCH2 | A2BC | [
"Br",
"C",
"H"
] | [
0.25,
0.25,
0.5
] | [
6,
6,
35,
35,
1,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__13"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6045379089347128456956006811495779027720912407670724435940295049619722935983108612901306493033106376341693042369420694866317507483257120432756014259680109 | PO_2039811091509774217691044 | 2039811091509774217691044667835399695876061411430497575131702271764330999910295064305072978884009882329012387111343268802202667413361575254839674444266150 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -142,226.348104 | null | null | null | null | null | null | null | -27.607991 | null | null | null | CO_1190191521875209534089201 | 11901915218752095340892011544196841093225801887878554414413481293598760277454513998032915135123497272941120741238221360139807880612884889870237908263421391 | 12253703705322568842115776897171234202126348754404218727294479520654014353145894803515393049741821838150579631691406567999441554578333142811006354911129445 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.313454800488,
-0.015223808311,
0.000004370266
],
[
0.464702503788,
0.596834856389,
-0.000007379934
],
[
-0.464702351612,
-0.596834669311,
0.000007466866
],
[
-2.313454828212,
0.015223774489,
-0.000004387034
],
[
0.335634981788,
1.2158691975... | [
false,
false,
false
] | C2H4Br2 | BrCH2 | A2BC | [
"Br",
"C",
"H"
] | [
0.25,
0.25,
0.5
] | [
35,
6,
6,
35,
1,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__14"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12303459653514068891912885834029573689030391638363345903189655482095587447984814452167207821921436507201922292368832853899854878081480822088992294679314283 | PO_1177759088274279931282243 | 11777590882742799312822430593875106056084870512325290245641778547515060214540101122903563444384414489113743367582898969490104018051816466755756589963211161 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,664.570138 | null | null | null | null | null | null | null | -21.66076 | null | null | null | CO_4179193407639521873424993 | 4179193407639521873424993330212727022693100968862164067908612229415558078980293532369983691970193441584257611250474393692956245012475810851700355467482385 | 9725659179247577691219344571538203203464896108492522201117629395212727381938925048004786299361207083977756304502349415956459766313873637958322010059154862 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.624608490175,
0.464492668204,
-0.015530668174
],
[
-0.000032852175,
-0.486319158396,
0.013301988426
],
[
1.624685574825,
0.464246613204,
-0.015571403974
],
[
-0.000135754675,
-1.801204793796,
0.039294522126
],
[
-0.000266282475,
-3.0191129... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
7,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__15"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9342195154487202816796268476726320113377632543097689996170062407498440970994641351688387949021090282980756807569463220387445784700166448778158967786934621 | PO_6724016029730189239127931 | 6724016029730189239127931677683216793386735039592780047815444938596796218582905690968061940791053127336432409134338605339487394738128095621574953060214514 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,665.502411 | null | null | null | null | null | null | null | -22.593033 | null | null | null | CO_6773656424337966089657857 | 6773656424337966089657857174664304435570801677504448966388830518109930030483450417613520289258685121480666999907212671884460011548072275794519498608183801 | 4452345744983729001792543133046020668123765184478567415320242713687080387903771101774386099966053769282601135418935801227999589456962944835887838302197029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.609939001912,
0.439459831777,
-0.038239135805
],
[
-0.000010745112,
-0.458874033323,
0.552023886095
],
[
1.609958276788,
0.439380811677,
-0.038248879705
],
[
-0.000045190912,
-1.843219259823,
0.096981956295
],
[
-0.000060222012,
-2.9496723... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
7,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__16"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
466864251717446929194476034787457075055924303284100832579189681698312547212087386894443016730113426686506845737818175323869261290495282337156539413849407 | PO_7226441940753333113105785 | 7226441940753333113105785286938516154008491361954988793805059139309602224871784195766118456098841736667141608088061649337087356112488546790545183850173350 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,661.933896 | null | null | null | null | null | null | null | -19.024517 | null | null | null | CO_7603552567319215889541092 | 7603552567319215889541092372566868191201353962629416593786700489679051179700508367916987652360741015726153436846315735440647352256763043297857891045737873 | 9237678523218215924190805806000129881566167264845458893853976115821580556690328102649180158335088332508366276718123638267593224641665913636032241829592773 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.577621688499,
-0.427455360978,
0.042618457812
],
[
0.000613561301,
0.482991984022,
-0.544661799488
],
[
1.577377875101,
-0.428022103778,
0.045690284112
],
[
0.000442675401,
1.774897136822,
-0.129604347988
],
[
0.000415302201,
2.95190551132... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
35,
6,
6,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__17"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2008950885132263279307221087192008171045572693836613504910398743610510198646044270115576094549336296736356419210756253010855611530718934360013780050037205 | PO_7512790284508893233102280 | 7512790284508893233102280648186238090687387609082675467613152005742573585453817783617259761250851887323044127056312780954423998082455274120890887801868726 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,664.178117 | null | null | null | null | null | null | null | -21.268738 | null | null | null | CO_2711890556982026922143477 | 2711890556982026922143477190771955922949390086176274184073107965726811713253213375541244041344705068218696891816634835074785579710840776612680786848079806 | 7511942339125330137259083584189798473624459324120279277570992570550293468710058590279085385444831301139352683506738858722530053840571786607147957843276515 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.601951099783,
0.392522442295,
0.008621494585
],
[
-0.000032247183,
-0.667080888505,
-0.068491580115
],
[
1.601986212017,
0.392383241995,
0.008523120385
],
[
-0.000068156883,
-1.971923741005,
0.622299937685
],
[
-0.000105153183,
-1.97066501... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
7,
6,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__18"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7969347390659409823338206096476521098680632430677613970475779676022557026764864604584323404158408666675841110878111302818761749387644101026246371764087386 | PO_1076194546909742692185690 | 10761945469097426921856909521440885298663456265635196831059230890719991586464227067951427246772476799431661716588039727684051214990408413122388626844855665 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,662.521523 | null | null | null | null | null | null | null | -19.612144 | null | null | null | CO_6438159084687011047818757 | 6438159084687011047818757798534191092095183047895607317336147153559510158832268258882177775860789083544097795153776060264119317274480253214186784883891424 | 6084015182717495429880034709140449001191437656543982922249311367316357389344678971623218829261940013591752494222195393847427048937848324591260222096137861 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.305902556421,
0.25198315708,
-0.017461996024
],
[
-0.640034363409,
-0.485495926141,
0.093434431936
],
[
0.64009125074,
-0.485456914943,
0.093431478973
],
[
2.30587880143,
0.252196968851,
-0.017540907246
],
[
0.000076581846,
-1.846757866051... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
6,
35,
7,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__19"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
270325782743196282338364062980116756733499431968414808731479520807485706911933139568631896301922984229474677745747443517372536469733662508456193553433927 | PO_5815681401758396899124747 | 5815681401758396899124747386526360261796149687614075042325424132782189671439520732025504034353790236559930991372124970662930028878467601495675484021437679 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,664.320739 | null | null | null | null | null | null | null | -21.411361 | null | null | null | CO_9559173003147788375916613 | 9559173003147788375916613921473657155284623116395288407436330627905559459989579776149568704004837132730903708350181644170659183813871872609375313507255093 | 12276570498219232826319651119780553016585670073343639927363859251764985269782624494908793222072079954390568340495626785480350978646509594592630064154541513 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.164375970495,
0.280248562576,
-0.027329700381
],
[
0.720338396195,
-0.813933981324,
0.610231931219
],
[
-0.604297604405,
-0.666819718224,
0.094073163719
],
[
-2.189403733905,
0.257693334276,
-0.031235523181
],
[
-0.026577280105,
-1.67396829... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
6,
35,
7,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__20"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2313689427693748972150912113080253284960090606136396468967647512445432104494850198246561484871720811863929035612703383233679073794876032405824989571966353 | PO_1081571295938914353592356 | 1081571295938914353592356021771449151949855309978785699389951153319532768995870330240964620093412407092985376078503279398100374329001069148783589617345203 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,662.319407 | null | null | null | null | null | null | null | -19.410028 | null | null | null | CO_3542281224414310729557096 | 3542281224414310729557096048384725677320861395218310566060846608911702185820683321663084079639994497852276365539491108048124632614148766089732609921302658 | 2839751923604618570991723483387360683935441546020073676100338377164530801955881506204153404861658574575184737603307241616010326620418284262545513074591743 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.045127483318,
-0.294067817795,
0.008470656217
],
[
-0.636002225318,
0.853604181805,
0.020350022717
],
[
0.623733916082,
1.005210779405,
0.696804000517
],
[
2.014194418382,
-0.331309772395,
-0.067908668683
],
[
0.079447313082,
1.85741077260... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
7,
35,
6,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__21"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5221563281433852652830594016497611074429303243821568991625958443906079362931055906251067624381894200851914440431752980134511194545880385297882008659493051 | PO_6947862908277602648226860 | 6947862908277602648226860704669042861477209537768938222137813887027343073832753432350447105984167152715199590099356196569915990216757676820105017978482517 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,663.906279 | null | null | null | null | null | null | null | -20.9969 | null | null | null | CO_1922173456135591362978032 | 1922173456135591362978032421306391067207659018008181254403842212549872361899459518103407314010776008452849770271184345837831968002610485052149920739512029 | 1926821991155240013416774855727528876454003607983053745475337972523035893361848185551559603698292628080953457243687253331186966822699735033458818876853188 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.502512753689,
0.265569155795,
0.001617819337
],
[
-1.140825620205,
-0.992851552229,
0.306579812302
],
[
0.051350918368,
-0.849640468844,
-0.224066821568
],
[
1.125468726567,
-0.785963165736,
-0.819991474405
],
[
2.486187759558,
0.177586403... | [
false,
false,
false
] | C2HBr2N | Br2C2HN | A2B2CD | [
"Br",
"C",
"H",
"N"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
6,
7,
35,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__22"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6483413965404620682843668427105795693107971228203253054801497883193099456927944358188827373762731132651895947894927787679838802488196462616639845048753272 | PO_1020841513330507917723850 | 10208415133305079177238500099268295856618992317327699025382920384598665766613957322951902080963076795721024456853864691031381396064662443794787461613901537 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.63832 | null | null | null | null | null | null | null | -28.448282 | null | null | null | CO_6366392793283085785453409 | 6366392793283085785453409862396895855152260961845438494062396061524645387976255334895003363379617442025068504274968549742674462616944397213074865314567149 | 5820235267705594686743268829501970964171386603973763799539311063355453208048906265626209153754126384278002168584855061652704752795421777893381109187393608 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.452164768967,
-0.640049507909,
-0.000648666886
],
[
0.026989484833,
0.599576440391,
-0.000544168786
],
[
1.708200598933,
-0.279239943709,
0.001759929614
],
[
-0.039402491667,
1.837181715691,
-0.001810218886
],
[
-1.268712147967,
2.59229730... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
7,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__23"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5533922414601284027329397668780569915132160230707284325827590094455925167085611558174997166235374283308697694006547307969465479523347676911811070530622797 | PO_7522465221852552426447937 | 7522465221852552426447937965082451466374765432282277160766865644103242022678815878426364364351534082437564733327488276191274364441667613319229571942688041 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.354647 | null | null | null | null | null | null | null | -28.164608 | null | null | null | CO_3000802659140682011335340 | 3000802659140682011335340474064558414341525882822369589071553852122291359558423082577922265439430103984780164128163827912537852542891054494531953111274707 | 9339837528501798443766275668776134360998187543059423566480811844971173661485986630903019287095454868243316392249220470227815196886671984249413689405365861 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.664283160416,
0.317002480989,
-0.045654261609
],
[
-0.023765184416,
-0.492883707111,
0.609000222791
],
[
1.533186601784,
0.540269442289,
-0.050461797609
],
[
-0.074082355216,
-1.879945969511,
0.336068291291
],
[
0.780692992284,
-2.46269616... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
7,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__24"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6274754654239443148522584417101917399006555547843208396083280819515279672164138256908779759758249023296612439973667486060002798193196653161388453816242116 | PO_1943504789559826801217999 | 1943504789559826801217999142742507462594639362865350525328239147730818900672534356293879351359320026249091521265816930515261287706940727615527814025439768 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.163842 | null | null | null | null | null | null | null | -27.973803 | null | null | null | CO_4509492083088488733041839 | 450949208308848873304183981188583576031570883669214227579292475749713746902528813099473231358860932940640880440134424786336793058374254656658111393776800 | 12838754872968215056698518238514650216768597345473240099858658197160817395356325250235766278186235897801480058933838115679922794754720964975303371980369217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.319359075428,
0.171464856284,
-0.019983125133
],
[
0.549908162386,
-0.32164079357,
0.541473549788
],
[
-0.531682928277,
-0.290346834935,
-0.462179600612
],
[
-2.321099556244,
0.222180707545,
0.002898563345
],
[
-0.050097799854,
-1.542785839... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
6,
35,
7,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__25"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7910362723903309723111194478018726208726648236506092212724495162902727178695682472139154108998463671451795648054344992310899049514224738562755696212242855 | PO_7852430504828213339554757 | 7852430504828213339554757152222886524788660109370105514543180639060257910137202514907723193744468353834488205422180209252841891851248687570468211339382894 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,697.24761 | null | null | null | null | null | null | null | -27.057571 | null | null | null | CO_5692106708458904148052950 | 5692106708458904148052950470537145045775191426890143064830113397799774147897001424955417610339981051068171123510587821314765682184821349237083689410950492 | 6709971741966611916761031792848006816138609940720526082103694116109406484643141928923866943592644444434978650621316291116252871445817169360567424210408207 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.231448911206,
-0.273639559952,
-0.043334528527
],
[
-0.51379277377,
0.399902979767,
0.460306789794
],
[
0.505732158287,
0.354859529423,
-0.566490825461
],
[
2.216778843121,
-0.161326227292,
0.07150393187
],
[
0.029421109233,
1.661882736639... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
7,
35,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__26"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2802557259810244143194439269618204056902636456629353237817786861120555700521069069191452266700462224653780109107091135083045755366635454644493507515026747 | PO_5776377429127884158267863 | 5776377429127884158267863680566589022049442734625307352827618818471288044198853190828947214808299238571728179672798952822219021702473339427531559904746199 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.035447 | null | null | null | null | null | null | null | -27.845409 | null | null | null | CO_4728735473988419798077067 | 4728735473988419798077067039123023821795178058543755299007276700297667825913483027992322133710683261665035315134692775485974872048188229638524676228267032 | 2608195863137815279702745237179269573383057598917687324751099265199747219532880447624641424583336963612765754841821450135092741442768427473082130342378086 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.627080194547,
-0.218375319348,
0.041879673612
],
[
-1.225428978477,
1.12920213115,
0.008105613747
],
[
0.084048520569,
0.49664982203,
-0.346026604628
],
[
1.034103188847,
0.625428450118,
0.48994600797
],
[
2.649588413012,
-0.183529172066,
... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
6,
7,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__27"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12181221562776721891857303617109274711494618932412313201633869915142645067579046988570445460643700343738718303320426572568353991448532199026861402846022932 | PO_1052187941363637394920289 | 10521879413636373949202891901733048853274399952788269403575861697405756884454534567711797109860929202659136089420305276871786657833513080799011974897396210 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,697.600468 | null | null | null | null | null | null | null | -27.410429 | null | null | null | CO_1190999176957930162952038 | 11909991769579301629520389845320583355714614035345935255230749867669518165507080451991616348126273168943662648641312188679614310138928527910218275387968552 | 9297099886094541522708948655431140927541858123937297159040786277777158475319883700754958148554970877719721071617115989612355670057705317212126049823812675 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.757733999499,
-0.146551040504,
-0.028370145296
],
[
1.071376538099,
0.666932928796,
0.157462489904
],
[
-0.019810756401,
0.183421290196,
-0.441814288596
],
[
-1.240848550801,
0.875021864196,
-0.483455667096
],
[
-2.695637379001,
-0.17031105... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
6,
7,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__28"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8443926635779993478876245130117982710051773066830952404141120141268545724016847370291663223921903977170806208529751732821682393979562177410039187807877060 | PO_5027486831043268902425282 | 5027486831043268902425282558704464754457543388236559021248989209674447691556592771747402553677949281958422947379303950979984950963935075911207964950489547 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.693168 | null | null | null | null | null | null | null | -28.503129 | null | null | null | CO_1340600700958946018853126 | 13406007009589460188531264508886554829486947319191133355280715801903434859261331029443221017449645340824811104410366034290682118574149499464199694811692603 | 7378398633342135235498100961887275445760218296953346298151461901440809453081988846223912429754396133701636503373071259778061579059173524989695483113857346 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.417214298627,
-0.450315177116,
0.000075439081
],
[
1.367434400127,
1.228294662084,
-0.000047998719
],
[
-0.047905533573,
1.139219271984,
-0.000071209019
],
[
-0.665755420073,
0.051012321784,
-0.000014363019
],
[
-2.555956431373,
0.020617146... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
7,
6,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__29"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2628282872819846503063123731502040509056535242316195421156360316381503746545120263427483801362176154769550996112686827882877644824507404146554802644520806 | PO_8690075286459572648701344 | 8690075286459572648701344394491679883563690071633186813532336766359753999277765189371657097233691904855885917272521305213098244466077877679185622852502779 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.618331 | null | null | null | null | null | null | null | -28.428292 | null | null | null | CO_1668267856866853446863328 | 1668267856866853446863328779814911205123585917739563905195856978919694477242984725199538281039741718340084996531118588666023850898441012286277167216134386 | 1967385491762993864711915921293032552315963638280928628289365556736926464224352661261709636593330806596913518943282720120532313152724053092312519381211758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.399060369207,
0.755826759791,
0.0115031672
],
[
0.011062904507,
-0.527276203109,
-0.010923444
],
[
-1.753313341793,
0.134471839691,
-0.0254527257
],
[
0.273280541107,
-1.843247029209,
0.0067026061
],
[
1.514075606607,
-2.432462765309,
0... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
6,
7,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__30"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7631824211197559007165124492824572559372157564005977974947075912298162972972115541859285361207211879930941924818759595664921374886712827552165140139214657 | PO_9136793801974071960219721 | 9136793801974071960219721297155378013061404217385287505749078236751128207146404898071145608053969596916818482493145561956401928847364671828901700077464006 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.607166 | null | null | null | null | null | null | null | -28.417127 | null | null | null | CO_1280055609590190642738081 | 12800556095901906427380818322347194858816359210155292409736402640422369544011260266968315262289273226205301614738503460552354586196835824210186055508766838 | 4384775600360592849913687183901332420584111323943760696084900692675055930724041690018640116902642181495066760449440670448804918237726756762612871060856562 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.453988346602,
-0.826973167203,
0.015238470878
],
[
0.130216054402,
0.538584220897,
-0.359499040422
],
[
-1.669427996798,
-0.101674383403,
-0.029497101822
],
[
0.399098356102,
1.748923412597,
0.490555288378
],
[
0.661806686402,
2.84461968759... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
6,
7,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__31"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
1962243822792630879261522536876046836041235579858808281821370093879698484717821386415086614924951162880777837796730393325664355596256927370123501994913593 | PO_1008543680901886390588190 | 10085436809018863905881909826271703477687745448690842788299591006768518333155807615581783904939853055904541496604796144045279221491163681582502983219241718 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,697.612026 | null | null | null | null | null | null | null | -27.421988 | null | null | null | CO_1212705661589320681863684 | 12127056615893206818636842574566961394565688944164037554118359410417260778892395208402026373576988204092947731538905047699362164927672740273870866207085881 | 5266083046645282436117919991705958980515706537102962089121326429932841802199417223011164710075170016881646128179869382436803765963341716461563453160202250 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.256530571051,
1.835075080395,
-0.049777055312
],
[
-0.465451389229,
0.523856648736,
0.039010612341
],
[
-2.225376699591,
-0.196616159345,
-0.018121828385
],
[
0.447152433651,
-0.51782922514,
0.277834687151
],
[
2.257154076157,
-0.113860459... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
6,
6,
35,
7,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__32"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
3591625092119726563002390522563242839643776142244871803920612968574443838493652725795181413690907248570489571465558013286153747723386641665571969684527 | PO_4113217926676496390225271 | 4113217926676496390225271684136726276679326170582937273635710438622007399509642366649714981352996669934420296401947085918743255779708170648906378049374592 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.251297 | null | null | null | null | null | null | null | -28.061259 | null | null | null | CO_2242575896077934066692059 | 2242575896077934066692059131719453010786822882544613080788554412338382863168064236399624096238798756316876294911269088034517816504844513273843958328155277 | 3262739814557902968539803593055172931778744105700295604376693601268384958524897146382933228547262014738471000275378254373855777863722582369826638554485500 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.509279346602,
-2.267201660909,
-0.002976115202
],
[
0.600173886002,
-1.073942636009,
-0.000905241502
],
[
1.522773303302,
0.603158765191,
-0.007685601502
],
[
-0.652964637498,
-1.251416169409,
0.004903271898
],
[
-1.794235674598,
0.22487021... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
6,
6,
35,
7,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__33"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
655787434700612344432670981246058456255117253334697649545665665473769506676540004905206391875109905854290584809292734069693623434903673559309163746493401 | PO_3140881961672247052807457 | 3140881961672247052807457598186563390813230305692322329706415356920620317211711799613516200065569172898747322745238400027243560747037126095996633583794545 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.979663 | null | null | null | null | null | null | null | -28.789625 | null | null | null | CO_4391776600984650856631845 | 4391776600984650856631845907758671332195194218376887510505005919853886495762944823389213699581810782752625958772205551008598700556430703876944465908793057 | 986092069819222133313503015228638965193099396201730623535156586207423277265595048980523907196195848440023698643387864532428983742439354542785884111402349 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.462226745337,
2.299000590029,
-0.570345070999
],
[
-0.409884706765,
1.046447684333,
-0.551567505571
],
[
-1.7955254134,
-0.081267061942,
0.187480217054
],
[
0.748578131693,
0.29614408623,
-1.145370943376
],
[
1.8199286324,
-0.571579882574,... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
7,
6,
35,
6,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__34"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
10345855429691124526754031350947606076620521071854934433094750696745944568861303506481371992721981885601537596265208844348825260508169058820473913762665095 | PO_2486180885778895857308531 | 2486180885778895857308531498684587606701436018500943195979021043085885363432122323881819252229250214524003792420895914869877607617979433534149418388416944 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,698.57539 | null | null | null | null | null | null | null | -28.385351 | null | null | null | CO_6985842512364199803577456 | 698584251236419980357745653264993464552077925989769104524290092263502341939821868632282246817592103008306295544905593983122242135762239222723237068211805 | 12106596241339719891626086109727022606015030027997373290084694374142411719420317243295425582112627804490628102915060997740477073608553693682180366908051462 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.681712776108,
-2.0582408615,
0.106178614589
],
[
-0.743342116408,
-1.0397372567,
-0.012605669011
],
[
-1.525329811608,
0.6806386677,
0.028318718989
],
[
0.581715552392,
-1.2272839789,
-0.074794060411
],
[
1.884073471992,
0.1203849568,
... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
7,
6,
35,
6,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__35"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
4872594838866645793160719308110188580244345148586052268384235662987607838877029703972780437281416382533010356085159319039986038765395628623692737580832482 | PO_6771849780470185177819781 | 6771849780470185177819781324711659180947026494385594474535063257670347205468083218772639472686732626986180542656685033761820990772807714746851128053381249 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,696.51302 | null | null | null | null | null | null | null | -26.322982 | null | null | null | CO_8262183956338573158360156 | 8262183956338573158360156236170385311775205558291659616036255809245506530219018008091129527993985517217296668327616245243686457670018126631406071402538266 | 6370221781341737158944443787869668509183678274917517331800290333943856105653487449800702325993776015939611810912316372706948362131427966726538923786153284 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.403636544816,
-0.685862242217,
0.04000815439
],
[
-0.001578578716,
0.476860760583,
0.56904224939
],
[
1.667580199784,
-0.146333315717,
-0.13334582081
],
[
-0.195165278316,
1.838159453183,
0.21661188799
],
[
-1.302031640516,
2.423941537483,... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
7,
35,
6,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__36"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
1869781260587518199750782131117018625252935804005752035653966568753627906976607015073222228660403886886108295768577048545803791720885668240675916008360105 | PO_7403809016556785678491672 | 7403809016556785678491672958645282267816596073494338584132258421452618010358720671804217273751235368677398736684579431048687048967505285634478439615529820 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,697.987818 | null | null | null | null | null | null | null | -27.797779 | null | null | null | CO_6355507900705318775623056 | 6355507900705318775623056078368099895154531388776820904657012794789683148099561582135357301701106072968699833244995718666103616671777764843304533765125648 | 12698472775233304704241746717923622176440663177404084620238241198199639858679078210870198005930312186830285823604722532331904683707159063866377919267997762 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.588507544513,
-0.467247582264,
-0.022208645616
],
[
0.033113784813,
0.660820617636,
-0.026747723216
],
[
-1.609710090787,
-0.346026609264,
0.027866463584
],
[
0.123417544813,
1.867002031136,
0.720626619284
],
[
0.024355292413,
1.95233478983... | [
false,
false,
false
] | C2H3Br2N | Br2C2H3N | A3B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
7,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__37"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8524633505512187823612293960942281071396739602422041913425727245016519195388086537034558990146128300759580886852754892242766092763980147349122985053331533 | PO_1617319939163736287172625 | 161731993916373628717262542890315545206507234160828890874165606965325168451113446189349911007856344515287631902848386946320929506290557711165488422696421 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,732.07638 | null | null | null | null | null | null | null | -34.605681 | null | null | null | CO_9145944874624919100327513 | 9145944874624919100327513303843592876990060413078374128802289230912040148770699459228215784270322333611981726567331633100375499902589335456738976629090987 | 10571769287610132319998153178935199455688583716222896631739716384128838397345435135256674065205816941402580282916495069908507334578200397343008914165973374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000001514287,
1.640127119336,
-1.216731023787
],
[
0.000002818087,
0.768323539436,
0.032270276913
],
[
0.000009086887,
1.442714451836,
1.293791080013
],
[
1.602759024287,
-0.372838694164,
-0.013029964987
],
[
-1.602761869513,
-0.37283199046... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
6,
6,
7,
35,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__38"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5006508970023161583714292043167851061257339285088537840188638020320339246904377435942784577426751601004436840796306871264022147066631081361560159735956866 | PO_1858155406400952960795348 | 1858155406400952960795348823654117679923218751104171838909990931652710726664397637363447433454768053300988062962222520808583124754149082332340521151544865 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,731.943634 | null | null | null | null | null | null | null | -34.472935 | null | null | null | CO_9034064920867913102203478 | 9034064920867913102203478669008252778029577237818830809866925718007510260841954007371088956676830320119973220116088621065682675051565472959707633662660981 | 11191842960877864394668968141912928954591413732534536041165955401574378333237449998258734361274935589143148372106377486143452031565765320905868429332957162 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.467441926994,
-0.69841143373,
-0.037670403215
],
[
-0.022556923569,
0.603437831826,
0.379960855399
],
[
-1.713750133811,
-0.263821561042,
0.012490125264
],
[
0.061958451817,
1.822611759487,
-0.285849636867
],
[
1.19580280094,
2.662771006195... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
35,
6,
35,
7,
6,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__39"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
11279422210866015639040506294006314567562179511996305473920849206240049025983192158459094610499092483868426741397512282559661281700474767988587917491526742 | PO_1530448899641741633606094 | 1530448899641741633606094058119741256583329738954261229203150403122627667909809676105281274770363831627579402419248579294420905703175818793015938020024069 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,732.076064 | null | null | null | null | null | null | null | -34.605365 | null | null | null | CO_6116748393993405713652496 | 6116748393993405713652496043307441083980606969444035399056299562184586272481374319556846623699599330004368082492077444778524999881762062649321770544090013 | 12831246979598064429215614724958331306803859131685876907957799184448075712907120361102381676606117348685578957414116297187396525086240755226629282433060556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.351391759203,
0.951208105584,
-0.161101228815
],
[
-0.002582169603,
-0.323974357716,
-0.746056610115
],
[
1.629082454297,
-0.124751769116,
0.295831916385
],
[
-0.531911684403,
-1.762661153816,
-0.681089957315
],
[
-0.916469949303,
-2.28117... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
35,
6,
35,
6,
7,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__40"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9429831152541964189303839800603834307640799422403589641429312351200861321850822179639257379330068156209158128160413796743589869674663142896617564987362517 | PO_4386291737862505479532048 | 4386291737862505479532048312863864627466820153401910167266387048499826413690568695361134366778405576638637884681424327896731479903387063275036761886073541 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,731.420142 | null | null | null | null | null | null | null | -33.949443 | null | null | null | CO_7280995008078319951749356 | 728099500807831995174935624026811112622993203334270577177376985156928722292508137432441211385989597145175977650584683330540669495747799621132961393167575 | 3538587758598674617119337156699500849608363859310037560290276439666085991549733598265214172079779466190336117717167138881149001892398939470260647033294902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.864308648107,
1.968200108565,
-0.417043316414
],
[
-0.613268795383,
0.947869825178,
0.671453635563
],
[
-1.659212094662,
-0.719290119014,
0.272249122593
],
[
0.768794124161,
0.722776263596,
0.945663209191
],
[
1.785050593249,
0.04584574674... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
6,
6,
35,
7,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__41"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6579503290238081593964253062823447726346838613894138111731092663363062094638993810707468671052045806373619308617881950577712550487278662886472272299455877 | PO_1266487757521829404220082 | 12664877575218294042200821236786990909936468773839012638841552139856170689807276218298626874025083845241859039741741250941021459844023042025403930870574289 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,732.393264 | null | null | null | null | null | null | null | -34.922566 | null | null | null | CO_3199878748940721747962198 | 3199878748940721747962198767958260332586040090689865494666607667772437263328068065034521234442667252520195924046846312967171752385959127960590809317246731 | 6237400105671941915805990203493908519096509480289778625816396999635173943413765902174700081051836845955332406363809186336789751017796390404665860155434954 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.202077144696,
-1.831733352856,
0.160121637668
],
[
0.409159531192,
-0.530667833739,
-0.307424300099
],
[
2.314478057391,
0.163659114725,
-0.003231378076
],
[
-0.472702696198,
0.50861196377,
0.358649311516
],
[
-2.351408028579,
0.20224700885... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
7,
6,
35,
6,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__42"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12791966900696906821553326756835643329000342751798995587099474569642020229909300159654413985693494332870426118714692977545742047038289474801962426570997771 | PO_8302433002135611607788522 | 8302433002135611607788522775323340062600652417586533399568440151479513102756244273254315293544967094461791048613934546214144454804893106363215515719499331 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,730.214454 | null | null | null | null | null | null | null | -32.743756 | null | null | null | CO_3785332981520989943092548 | 3785332981520989943092548479164573074555749286096553771440574364737664667776475123687500871264697325921180730958240347448311244304586361599892911966586068 | 8518340976946238014570598935160980650564756549348108986537226163973206234100037083136869795906960872389040121948869153309847837343677092766777015100124891 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.564206071905,
0.413451378183,
0.062208995609
],
[
0.002634870495,
-0.297928607617,
-0.774486928091
],
[
1.559202703395,
0.431414738883,
0.065910135809
],
[
0.010999940695,
-1.772956186817,
-0.679032954991
],
[
0.013116335895,
-2.4301215563... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
35,
7,
35,
6,
6,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__43"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
418548338280502635278441431066208400301988244233139245577039035935571148833103975784645949861971857990035107291524241080138018821727268893867247129204409 | PO_2711155567958714364694033 | 2711155567958714364694033906287697212663374063346002608307414222368439815105652188287856147395730862073608918084290422738240480321118797986432774183378199 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,731.1371 | null | null | null | null | null | null | null | -33.666402 | null | null | null | CO_1292862687584579082242305 | 12928626875845790822423056194603842302004288413952995187660744644890132850248449477071229699866007792524138627484197276373038568102752769137144745832161903 | 13245098201682291674602209399013902543452197751375739892658029365852684160181117567915733842958987531020978007406584409149000837483627303498775228486493911 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.237415144091,
2.134506538684,
0.221827395607
],
[
-0.357949088891,
0.866460731484,
0.930828854607
],
[
-1.787537404591,
-0.162178974116,
0.246136771207
],
[
0.833307568709,
0.117029886484,
1.052947396207
],
[
1.739493522009,
-0.42738769531... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
6,
7,
35,
6,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__44"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
3719233853253491342586819947186892733585723894599236550705448942299741303782281928675052122803615548159434836396610565477542143018267979710791420944696999 | PO_1786270142101112798309173 | 1786270142101112798309173787631270335411887464222920391152193023990103449588776473338034503821953227851756178904988982071500839390783844682432197817189095 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,731.287923 | null | null | null | null | null | null | null | -33.817224 | null | null | null | CO_3273674519915687508123322 | 3273674519915687508123322301172457182861193253517076472090953946143975847306370261394673501718038846030583447945336052989295943607242099110910335453148765 | 10815971145736188254850639698809992009037682955134698185091954249573188682848618277167303299422086509859364069637826273728172615089288546365938783300142079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.117864221729,
-0.295218645501,
-0.02171297568
],
[
0.866492684429,
0.888471981799,
0.89299653442
],
[
-0.054773897271,
1.595736260399,
-0.09087838758
],
[
-0.893304297571,
0.772917942799,
-0.95288849188
],
[
-2.099723905971,
-0.301843359901... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
35,
6,
6,
7,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__45"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
3394177073174223536082258611206684567340614990076928988163248693038293637993588791252925039710925419734215049077888014568067664201771416698175798784948168 | PO_4611111614306163732334507 | 4611111614306163732334507473914810636253360187751815373962793115480468183293253018032099817904077018201695059850153425808885167699388461708588116029529031 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -143,732.17695 | null | null | null | null | null | null | null | -34.706251 | null | null | null | CO_1237663724025087269855145 | 12376637240250872698551455794594794717695817586278796468337495733228495784491280623553474812081599312030631304546702568553272486203019610237858869637926099 | 12894868392653098533528297026266045398693272264368911474863558511939068571598761933313933137211046227636219366357208605531806389229181074247130088827087399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.875911167096,
-0.433800899091,
0.005773509303
],
[
1.227234884896,
1.443333581909,
-0.225373672197
],
[
-0.000028097204,
1.771524784509,
0.381921472603
],
[
-1.227242903304,
1.443309581109,
-0.225459014797
],
[
-1.875904417904,
-0.433832623... | [
false,
false,
false
] | C2H5Br2N | Br2C2H5N | A5B2C2D | [
"Br",
"C",
"H",
"N"
] | [
0.2,
0.2,
0.5,
0.1
] | [
35,
6,
7,
6,
35,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__46"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
13111200808368768474773217651417868866387021009788969559211203937508694227205188138501069287784013126409409748588393775776990607639376593798005422739082691 | PO_7863208269702162853656762 | 7863208269702162853656762250572043654786856997582833468959725275729352340853344967284084989940253039086904909198693227555060082553454205639052825822416142 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,239.013291 | null | null | null | null | null | null | null | -25.407838 | null | null | null | CO_1319437447719217272298381 | 13194374477192172722983811347822258816554760699327139901281740530921467793118463873871274299475217400943738898592413558928614474652517688821832833121199732 | 13277876658878060532028225407321133741399349865108767108948003974537584585922185797629433028322208826236050935188133301030624468950109485673927839211549820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.404659433099,
0.747626958878,
-0.000099051184
],
[
-0.005130714701,
-0.513915581322,
-0.000003676884
],
[
-1.763106263101,
0.148063561578,
0.000115500916
],
[
0.262182956899,
-1.826407160522,
-0.000012806384
],
[
1.475229600199,
-2.39579975... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
35,
6,
35,
6,
8,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__47"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
683593649226626085314579318222493302625215397534122553686557632812566595530314975076231555473830240135890611903043140354462510721672120960259487494873890 | PO_3049156616271066802184714 | 3049156616271066802184714968429533619963264843388289908051599868813210092578905460731809032257731721573452495828069000955599987961432283975787695153076865 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,239.324686 | null | null | null | null | null | null | null | -25.719233 | null | null | null | CO_1050418555288556596279503 | 1050418555288556596279503581217979469422786636979397111239735056488049051508880107107007478823252831869769707462082997561740328457206751342373407149557518 | 12420374329377620896467976742756849734127985096806540417934337347646282111186122818339451350031340730602456100573323079012677074137370398751808148629467889 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.60265191159,
0.497224470325,
0.005024564074
],
[
-0.003334415533,
-0.516031305546,
0.396397826077
],
[
1.612000737643,
0.465946326241,
-0.008738859289
],
[
-0.019271097305,
-1.78617233247,
-0.442855496139
],
[
-0.027690640517,
-2.875646074... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
35,
6,
35,
6,
8,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__48"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8176201525133138933702990316183494581682313880319021489596319147799423503087017062282577571412776543189568162534798904788373878279274215768237006629022207 | PO_7333091013596278841821316 | 7333091013596278841821316945514645935088782840082217880562672101769495636763665628952951841577021635950132180034115985712671741908181719977520305070221198 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,237.452578 | null | null | null | null | null | null | null | -23.847125 | null | null | null | CO_9725554874949529330816974 | 9725554874949529330816974279755669020491124156259597935910857753383217882731885833629169525355887410274102172744577843728170455904827258396480983228666186 | 3609236552510807253649681665045929790481483265637725482942973978718791062273557003537200194126957010848212739123041264694355211227530387408317944170697520 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.624363391724,
-2.348429245567,
-0.237319645379
],
[
0.410055246924,
-1.042146024567,
-0.377170474579
],
[
1.748755700724,
0.254840947733,
0.010404467721
],
[
-0.736120011176,
-0.567624001767,
-0.909824462979
],
[
-1.774812596676,
0.44945990... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
6,
6,
35,
8,
35,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__49"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5140582597466506845638691892429884837305359273259849994857868970326996266514587165298644908424010741684433875473193794541725083933305385008807066737091558 | PO_9939843745211455954007323 | 993984374521145595400732318872990314740188571098259871053769099169560571592944673608711809613887877124784842219609128054341328282564418042087449811478903 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,239.930542 | null | null | null | null | null | null | null | -26.325089 | null | null | null | CO_9581748030963893619400576 | 9581748030963893619400576376741216525246113584120730363726067121897259526431783278433987133368641691498910784410616464120187762073604309084426531049121527 | 10791040855090314550462371874634257196689321995155538445725564870990402304499950086128338080486584915025359452101990161331229871662308702794338529285236832 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.183943301205,
1.668869235084,
-0.019142308795
],
[
0.445706084005,
0.520428633784,
-0.005630240795
],
[
2.313419756705,
-0.099345911116,
0.003177020505
],
[
-0.478559010295,
-0.673487150716,
0.007369692805
],
[
-2.338802037595,
-0.182900469... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
8,
6,
35,
6,
35,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__50"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
12210980445676004701920786872764812885440005926967111832953323845394488719009290571254369908489338611102584361955784242472923588788640876594400686053563041 | PO_9601999470145182066979144 | 9601999470145182066979144903346313930149368270719973523359413001410324500826010614480692613719978098542866463938338132024139705006399706431530457056167214 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,238.903451 | null | null | null | null | null | null | null | -25.297998 | null | null | null | CO_1283449347965204720729767 | 12834493479652047207297676927482882576895061872502575806306562266292143847451631735615406813721336500773965981059684595584216467410247356292927183710415508 | 10826271226825666072955316746203112728731537382777374091017201828046822870270923817318211487132346753571949510423626305058863739403746971400986572303493430 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.610247353403,
2.030008601816,
-0.000024807095
],
[
0.703607466903,
1.032804409816,
-0.000036046495
],
[
1.553075322803,
-0.639364587384,
0.000016610505
],
[
-0.623851315097,
1.200381599116,
-0.000031123995
],
[
-1.892668326397,
-0.176502860... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
8,
6,
35,
6,
35,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__51"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
4971065744301132133201104707199637182545185136976458599826292712264585196506551952669076690226440360731534530171765874030944299341118124371468034711127121 | PO_3545396569727592621585122 | 3545396569727592621585122430646983719373011147619912245476171721987835345793113428378863179257530366619503763479453438802311928385037680234111803514054119 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,238.424539 | null | null | null | null | null | null | null | -24.819086 | null | null | null | CO_1268406671960032374730827 | 1268406671960032374730827138900158427888103059418253408032667170999819126655897427860272431099786246066523935590421799520262337836359645042155956864019537 | 10239283296527071430209232098249685530694958015504384069773751400764358282673650790936798997348837950611987578881842819097589494382192994129920971468580 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.609232273725,
0.378652273402,
0.009692383688
],
[
-0.012315444175,
-0.652645887798,
-0.064448925612
],
[
-1.593783686075,
0.439176310602,
0.008776032788
],
[
-0.034237003075,
-1.801597081998,
0.676981912188
],
[
-0.036384757575,
-1.93705585... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
35,
6,
35,
8,
6,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__52"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9475505906408519737781575108024810241163635311432863812165378998322844765215784830379578904068490878949792218851216683961941174369651034416701751095351211 | PO_1117955273891608013432801 | 11179552738916080134328013278963516500396591407377679056915169489574590719792762721066385346165472360471533444501775184452668513100388338477772265587627829 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,238.594003 | null | null | null | null | null | null | null | -24.98855 | null | null | null | CO_1042950883929337110920381 | 10429508839293371109203812814899739500797563587296577154949136812268897707361489999015818050172948021401381888630359200551178628559233847822441496761042901 | 8780029791306443181808219151940931192229191904773221831625970934173890144798621248574289356024702833735591489862553469264838316058743080735290972680514118 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.331673263617,
0.182731539788,
-0.00294575328
],
[
-0.532567895517,
-0.241357850412,
0.49743125562
],
[
0.532556088983,
-0.241397094212,
-0.49742375398
],
[
2.331681589583,
0.182627567488,
0.00294058562
],
[
-0.000032253717,
-1.438832123912... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
35,
6,
6,
35,
8,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__53"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8388433031160800264236021157542098474118460521620605423838296607663322156398877055390334222585144657443720688292755915370315583849400994400592225767509501 | PO_9254723485417811046037826 | 925472348541781104603782659323772375980604397644384783291361749855660992801182253367783353387271569317506272320013229855747850524786571517449914330797683 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,237.428306 | null | null | null | null | null | null | null | -23.822854 | null | null | null | CO_8488451191239055034383700 | 8488451191239055034383700695509283254074029595587353849697828371417191099063669904580385000678335981151988115516264316056588381694127454239812314466445916 | 11626166529102079768322550119756258538119469497935686053027642132400895043686690990344365948882964314887908201507873423342537568810585863239915610883577924 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.570043515275,
-0.117697841086,
0.000013417067
],
[
-0.686168398736,
-0.122638521642,
-0.000007248359
],
[
-0.006185271329,
1.021431745233,
0.000214316246
],
[
1.33999489674,
1.22415804417,
0.000225830231
],
[
2.412898808747,
-0.27847710729... | [
false,
false,
false
] | C2H2Br2O | Br2C2H2O | A2B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
35,
6,
6,
8,
35,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__54"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8665268828649489848147105449767855667986122574349134328949756408873352993870105415095297077403997683259047241049195013279014309832252856853176264316847040 | PO_1332864895528571534337740 | 13328648955285715343377400353350664587234429961592946781359828891038483491233561027688507672929916283045895763130441802547505617440023263398357653177247053 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,272.772685 | null | null | null | null | null | null | null | -31.886573 | null | null | null | CO_3017621527825226041012592 | 3017621527825226041012592647015997089385784658265456280563831004124331244876756702538382989677759633856970769089750740071347502463965513964626325122242061 | 5516000583950721803679155427065849336361245945658019713135944501873313028027557884239070228304380764765118812796771336363925250538111584376774674449683142 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00018528862,
-1.686604557197,
1.197662503816
],
[
0.00007090112,
-0.793646934997,
-0.021126980384
],
[
0.00011846542,
-1.560910493697,
-1.140345153384
],
[
1.59548276212,
0.389832497303,
0.009924475816
],
[
-1.59555445548,
0.389533036603,
... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
6,
6,
8,
35,
35,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__55"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
87947995124456092044709728977482446589908291225114609269015562908125306056131017793208949153641557040940181814952405535716778383510271707931826953924385 | PO_9923237055002028557840298 | 992323705500202855784029855231729697611313954771444543756095842132438684294087964535126340536499240066220662028349473460759594780510645194111749507081557 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,272.211348 | null | null | null | null | null | null | null | -31.325236 | null | null | null | CO_3084768217360344723332217 | 3084768217360344723332217491664210429676345517760278541650076344183116578113090563297315831655251112463601230859176270212116751058801565208525393936486404 | 10021009524324043830624165686255875011004369359730296648132330237328830921759528570172091962162616863686005880438647574906633759904606766534774518802663463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.60030468638,
0.460481371396,
0.033917604917
],
[
0.00097044302,
-0.423175211204,
-0.705609618183
],
[
1.61242872972,
0.411908877796,
0.067479513117
],
[
-0.02045387848,
-1.761846319204,
-0.591582069683
],
[
-0.04260349678,
-2.325856610504,... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
35,
6,
35,
8,
6,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__56"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9501444194428921282984215333807861193116942453898888641178934512625286698991986916050153146236750283308095479454703852008951488235703841555019032653195552 | PO_5239580139600235160888446 | 5239580139600235160888446878809880279971149199780193495495685639815127549392129007125061911925441238755530187061439576099753761394669716474661682160739984 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,272.48191 | null | null | null | null | null | null | null | -31.595797 | null | null | null | CO_9777912209955760860626944 | 9777912209955760860626944262120027695271628260856841723268434363629486096329258594371455931673368763939422894466224185269653763364453514690723018534466785 | 2718484304512498344547247897854373095889900953941140331364406971550499357996521597906169354155548590610463293184112221832223110559650187862159238295896599 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.755996836313,
-0.136384508437,
0.021010545642
],
[
0.009299271554,
0.520807288844,
-0.417118222437
],
[
1.381900395498,
-0.793914528169,
0.014021356357
],
[
0.287638921883,
1.834613228534,
0.308920067335
],
[
1.498244408194,
2.402843705388... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
35,
6,
35,
6,
8,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__57"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8595389927283680155212606199410581628864778175369539770993481536062278767858247027785102614213029242696692967852024643544038195191461301427561231194499740 | PO_1609953975236073349476747 | 1609953975236073349476747470592816958945713304645952684566681389299405829116414150215072098179139055920877289270416590761321207004857548586101445648482465 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,271.253791 | null | null | null | null | null | null | null | -30.367678 | null | null | null | CO_9296796411302144512374763 | 9296796411302144512374763830224082828815708382676787406829621985111343323969769583172807439007340506805090766563517970273532958016467890421360154685033989 | 12871838721451178821849623186050527988155765328220078368372469707083621575281401690945018492787861756571626903403798061470997885708358263626652847779359143 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.841859802616,
2.429261096604,
-0.470321891878
],
[
0.411501264416,
1.110337534704,
0.131723653622
],
[
1.692969766016,
-0.317973542696,
-0.363950075978
],
[
-0.860753811984,
0.853193757804,
-0.367088353578
],
[
-1.750744128584,
-0.512880420... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
6,
6,
35,
8,
35,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__58"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8945621901927911725418674977516918251893203418312586615952396316403227077577248870499935098102571261923649813364865004130866872361266599985383269625155010 | PO_4827984176178741835807854 | 4827984176178741835807854822867942020048063915569861544551379866134108722873687575347639553005448544671278355194340345808547958992742385444082107647697984 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,272.756061 | null | null | null | null | null | null | null | -31.869948 | null | null | null | CO_4336062565810024092726106 | 4336062565810024092726106094633831213723769314573771082052012973488047390934510932836078738582003458286380341151919970238428489594899045115794215059845307 | 8901307226107369725257200464899913131609498397614495519595472408107974111015031619843856515397344901271385073692835817760894752948935602104864124079281744 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.208939383414,
2.010440306481,
-0.427650961539
],
[
0.478900663099,
0.78869383486,
-0.975683086496
],
[
1.821922023578,
-0.227406699775,
0.089295860974
],
[
-0.748980428735,
-0.076516981796,
-1.215168521146
],
[
-1.807517956461,
-0.316225537... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
8,
6,
35,
6,
35,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__59"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
1358449674603032579531140304658920741157874726032693266636453547183858537280517909089371803369831886824531677338957382726806479333395923068589914349726173 | PO_4109484140193335199369267 | 410948414019333519936926761427612619366712581264969193283992337606299130687232811367786531164015985039167614278575702647999528021090125834635907754116053 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,271.084119 | null | null | null | null | null | null | null | -30.198006 | null | null | null | CO_1199521331155732616487395 | 11995213311557326164873959534688509901074715134051662096018286920803457537861105097702454761806531293001121008174507672660256610094553985114668722518196782 | 7664667785839368553384867352510141256205933175713838684546843528322650549443613975182697114661292842456671046422397643658560959938300940571120404250600148 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.595803955529,
0.147945428303,
-0.031590595692
],
[
0.767355947029,
0.053017478803,
0.612007323908
],
[
-0.013785306871,
-0.974163898197,
-0.190924779892
],
[
-1.328986325671,
-1.150068396297,
0.316392373008
],
[
-2.461016165871,
0.248906065... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
35,
6,
6,
8,
35,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__60"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6134813319159540709958742122537704585390086149976331469743633610253263585489600598702930245385654578236746205740146036095335487309794952106402630516893859 | PO_5294460358312523475214077 | 5294460358312523475214077478059772400374452904755520868997032008281390224274934491709891888223732060802590513677556837469485585262809666934198806648183400 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -144,272.378543 | null | null | null | null | null | null | null | -31.49243 | null | null | null | CO_9940137060245454737468080 | 9940137060245454737468080612105429558616351160839171542542759455389031540592308119242924959058485925555100146501477167841697476158087011282677416528435648 | 2685756412718135340119385151066883814923088122707147432350752626373408600559526847309425841974682929721636486241654907767526904821946780662582392257895965 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.263111159707,
0.262707616992,
0.032069775183
],
[
-0.787925976107,
-0.680066727708,
-0.870102780517
],
[
0.000025739593,
-1.409411789108,
-0.000470968917
],
[
0.787974596493,
-0.680658450608,
0.869658480283
],
[
2.263096919793,
0.262803478... | [
false,
false,
false
] | C2H4Br2O | Br2C2H4O | A4B2C2D | [
"Br",
"C",
"H",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
0.1111111111111111
] | [
35,
6,
8,
6,
35,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__61"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
481310788532428815332191434057270738995079296321815666151126626379871774613200763321829034391107624050137065729681150892100000465497065959959520662387353 | PO_1131034660973096575598070 | 11310346609730965755980708692935514679245857408331045492148149947120464895373371890379113174482396922592770310726956629373355809490474109962228726950222322 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,463.211927 | null | null | null | null | null | null | null | -19.479318 | null | null | null | CO_2537974191020068836381098 | 2537974191020068836381098656571831798512399896687760575888860419764547124782382184786009492206389902133819337959551980044717780988448988024905405740665588 | 3650534385100312263183465902578775423156908557150331580879689827749996210461576895009463593098668529405308241061250987875668075875620577413611496890272435 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.777111574592,
-1.606033457675,
-0.002476818823
],
[
0.215332347846,
-0.000411378398,
-0.014733738314
],
[
-0.771582565818,
1.608612309261,
-0.002495698287
],
[
1.523698438041,
-0.002663030098,
-0.047459888546
],
[
3.161198160202,
-0.005196... | [
false,
false,
false
] | C2HBr2P | Br2C2HP | A2B2CD | [
"Br",
"C",
"H",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
15,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__62"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
9039083048595210979150884888909594854698270228621475308414284991289229428078480975262986668718980972860565924358270111808246870591035801964269440225339875 | PO_1303074426631243372520144 | 13030744266312433725201445182652146740656083527536122612520536433784492523926092093880795470558414160664281801658638282176680506995564756079347139187867294 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,463.779412 | null | null | null | null | null | null | null | -20.046803 | null | null | null | CO_1501560871832631705329300 | 1501560871832631705329300570297107307707372970431839582780162316035329710698800976990156787341625358880811858220859606169536266242656445759307366546481327 | 10770904311997379263712637229832800863641170880522026859618452679087689657530484628941924695192995187449900590657485074320710832928505574922080576848683968 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.608570633584,
-0.732874565872,
-0.049254173761
],
[
-0.000082333847,
0.156194096725,
0.597287681823
],
[
1.609102044826,
-0.731604162126,
-0.049249910939
],
[
-0.000644484431,
1.562983977748,
0.232598939193
],
[
-0.001071305756,
3.06460930... | [
false,
false,
false
] | C2HBr2P | Br2C2HP | A2B2CD | [
"Br",
"C",
"H",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
6,
15,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__63"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
3531319335098549567061272223160620796048773053762505116273753429428285489223000167721876988578911560678108510952287526616124009068137530000426746446903859 | PO_9584343623378506658930074 | 9584343623378506658930074484663095574862674648083280099270630583265265721842093370411920530243354278399519234958137830511023391311102272522977555248720147 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,463.410867 | null | null | null | null | null | null | null | -19.678258 | null | null | null | CO_9710515228098732764275393 | 9710515228098732764275393070704689321363141143553371210084847051572257731871846752716411261073581347477338714569290864256544893823493529041249169259648965 | 9445816729551238044073859657359950918434314012469318957017826610197500267940936179179925551545596337447197961188602276630167656029653000414926784394264799 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.595653385718,
-0.611144166922,
0.023972962311
],
[
0.00002882947,
0.48626583121,
-0.141655424434
],
[
-1.595726696566,
-0.610951694956,
0.023990572048
],
[
0.000138058706,
2.256134936102,
0.424940860376
],
[
0.000089277609,
1.58367656377,
... | [
false,
false,
false
] | C2HBr2P | Br2C2HP | A2B2CD | [
"Br",
"C",
"H",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
35,
15,
6,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__64"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
8568789302066059293271644287049337175362908356742411726130434821673781823058612558770433645067456385436310835393787578373713035319738564953900842935456238 | PO_1390615712655185172117043 | 1390615712655185172117043058871055926444740954997939074668281695225721896923874176435804949427050915581519651406849755786609437291855294162509056452208311 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,463.573391 | null | null | null | null | null | null | null | -19.840781 | null | null | null | CO_3189472973177842565359612 | 318947297317784256535961223156472867149323770605115575144542000802675381800424669110750382999175338111837028614870077053092869334400945248313238515616550 | 2219039804851700840445069497754435488494552646834341053829416796655412724060197976649955008997802344142104526373337498616124372857937995994820951341475111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.033535836971,
-0.533683416311,
-0.061641598007
],
[
-0.684184887132,
0.617182731599,
0.739448179183
],
[
0.645017915389,
0.661996144389,
0.15642513328
],
[
2.060303809431,
-0.506831296744,
-0.02610432193
],
[
-0.025625059635,
2.13493240939... | [
false,
false,
false
] | C2HBr2P | Br2C2HP | A2B2CD | [
"Br",
"C",
"H",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
6,
35,
15,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__65"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
7110877379129174164117589381385106901416052991213751726254925019858097869068946327065434655645521449907294234059430915042923623909334088204327553359645798 | PO_4119606120009676479670955 | 4119606120009676479670955593971824108416097544492066780655933000803014303539529487751801814185455418067237146932404665451503402043853940948736914716192512 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,464.315556 | null | null | null | null | null | null | null | -20.582947 | null | null | null | CO_4775953274039487956787420 | 4775953274039487956787420599792414382152658527290085594837389661842853437827708244691899708756613343658895561275681977107166286670506552142839452748929503 | 564003426781162486640120095984705332151913046147438461637378294093722823306215146902423934977183708288306766135393500742861679238261574341078446323813650 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.341863981719,
-0.325975357987,
0.021811656536
],
[
-0.820541213112,
0.707886638064,
-0.132777175517
],
[
0.776369118554,
1.178767032389,
0.565123114704
],
[
2.195662906116,
-0.505507179767,
-0.057984288708
],
[
-0.20204820999,
1.5446607621... | [
false,
false,
false
] | C2HBr2P | Br2C2HP | A2B2CD | [
"Br",
"C",
"H",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
15,
35,
6,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__66"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
2439299463398469456523802553661675231549233410130420605623032505572144110242635326023152433466246378418933370702800852131240210519955521530413964302472642 | PO_6973193079031608889822704 | 6973193079031608889822704445549851890862915689750709589518186826581500787491705989072296783976435661210628848324308746541049676557660820265810370153345516 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,497.275815 | null | null | null | null | null | null | null | -26.262546 | null | null | null | CO_1330541726599970257045042 | 13305417265999702570450428724391864653827320935012810251084509829535799435070047615970355308756844510600501478188227748632415245677639557591562869370070062 | 6395060853114961987070459922752988795383647346043362138986284374743546267669266640500869093990348987709347852019727891279916116498258029282942330824481676 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.81534129807,
0.053171092575,
-0.000014145563
],
[
-0.028785082832,
-0.368131308103,
-0.000034332424
],
[
-1.160360771925,
1.144053965984,
0.000059718875
],
[
-0.487193723347,
-1.986719484331,
-0.000082120397
],
[
-2.337061071544,
-1.8997054... | [
false,
false,
false
] | C2H3Br2P | Br2C2H3P | A3B2C2D | [
"Br",
"C",
"H",
"P"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
35,
15,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__67"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
5528087980878807176583401876212549622574662870008636500436526259152572004610035751744973822967888180136976190914806660676748052366887066025777241387462093 | PO_7804187266453570129113456 | 7804187266453570129113456532579697734323000720806539433738433290134100762467430943601623258312362390733675493525695354832042584522324427702248980122915263 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,497.393103 | null | null | null | null | null | null | null | -26.379833 | null | null | null | CO_1041675285934032244482940 | 10416752859340322444829403331308829028233549278877419468536279230338978428727614532610513439834507450996512630666136516086683718360126111569704570821315029 | 991027868088025476881979707937655571064671616748253209622739039199384073020122717592327233613732808726654192272862034798516075153248445338059862421219742 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.260670558474,
-0.446011894827,
-0.013492416387
],
[
-0.551604723214,
0.248912858955,
0.49231363285
],
[
0.547119279645,
0.260978768378,
-0.509517577515
],
[
2.259628646459,
-0.431120333743,
0.008960174618
],
[
0.032625080466,
1.97049713854... | [
false,
false,
false
] | C2H3Br2P | Br2C2H3P | A3B2C2D | [
"Br",
"C",
"H",
"P"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
6,
35,
15,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__68"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
3961340020016270156245240768140020956637398469153615841116086419372513951751411574608190969429001888389457801499151359753263033185514854651461904258630030 | PO_6341118669695249084545149 | 6341118669695249084545149386036108574324291524623957404031298197813957429598544705750026487546481826770359120792404084863247303919055668553401701981994906 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,498.310648 | null | null | null | null | null | null | null | -27.297379 | null | null | null | CO_4754469751333162172439439 | 4754469751333162172439439347844840481742418465191140557810985139501309346874505090200923195178397046953516473495781188524103015027187422005713145715903230 | 5427673557662618893609569996529207090818972089127576458370872902181751594128110704751431414719484961020380585608604565571743633174799964455677638954345009 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.505080351158,
0.216020609667,
-0.021153844871
],
[
-0.680991450394,
0.0005247354,
0.529764601058
],
[
0.532096699532,
-0.623939270729,
-0.736282338243
],
[
2.43656036046,
0.27484460296,
0.061027352424
],
[
-0.179884189023,
-1.374955863938,... | [
false,
false,
false
] | C2H3Br2P | Br2C2H3P | A3B2C2D | [
"Br",
"C",
"H",
"P"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
15,
35,
6,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__69"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
6928478591799299654018438621285076432615897925171317295075991210125957479713370173920105996893866328238436245630274551239542758808833891656332672747867665 | PO_6092945229761238306851378 | 6092945229761238306851378503455616773964188550503238140780141350632573493874040112737316241656628549338219720301220669961668091421391545626039143601410010 | 2025-11-03T11:00:27 | DS_omu9mmep33g6_0 | 1 | Psi4 | DFT-ωB97X+D3 | -151,498.23039 | null | null | null | null | null | null | null | -27.217121 | null | null | null | CO_4301072871417850793076607 | 4301072871417850793076607436859003168757241533189812631799823542507813424838766832028407411088959939290733589858560147987245589752898180770070262828093577 | 1484888370224746053727209241242651448137954062131775148613244877797451199751373391626848471587269404792637161191282174035685430827537974165855318370386083 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.883424260776,
0.06778746407,
0.287931554262
],
[
-1.48916792604,
-1.041649768747,
-0.522786887871
],
[
-0.138994549633,
-0.657390291703,
-0.017510158844
],
[
1.002970352806,
-0.071564636571,
-1.081547448194
],
[
2.77931431081,
0.2669355204... | [
false,
false,
false
] | C2H3Br2P | Br2C2H3P | A3B2C2D | [
"Br",
"C",
"H",
"P"
] | [
0.25,
0.25,
0.375,
0.125
] | [
35,
6,
6,
15,
35,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DFT_uniques__DFT_uniques__70"
] | 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": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"} |
End of preview. Expand in Data Studio
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT uniques. ColabFit, 2025. https://doi.org/None
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT uniques. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_omu9mmep33g6_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Vector-QM24 DFT uniques
Description
Structures from Vector-QM24 (VQM24) that represent constitutional isomers, or the most stable conformers, with properties calculated using DFT. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.
Dataset authors
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/s41597-025-05428-4
Original data link
https://doi.org/10.5281/zenodo.15442257
License
CC-BY-4.0
Number of unique molecular configurations
258242
Number of atoms
2430476
Elements included
Br, C, Cl, F, H, N, O, P, S, Si
Properties included
energy, atomization energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 5
Size of downloaded dataset files:
138 MB
Size of the auto-converted Parquet files:
138 MB
Number of rows:
258,243