property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001004907495416151651121
|
10010049074954161516511217709315801233131920191237364764629379382411591809340775802898546000831289768865757444345249104537787761928501984476456717815818400
| 2025-04-16T20:34:49
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.84587
|
[
[
4.525398960164812,
-0.7510291088966082,
-0.6519232338310701
],
[
-0.29640809060077433,
1.7817210564563566,
-1.2514594657250346
],
[
-1.4902542595501367,
-2.138479873916163,
-0.2911135290833682
],
[
1.5716468801084005,
0.701691179922348,
2.053499068575877
],
[
-1.845183479665252,
0.12721643864796978,
1.553144447111332
],
[
-1.463859903833723,
-0.01128667328828333,
-0.6908223318705229
],
[
-0.869486610962703,
0.008270909046835067,
-0.38101001531808354
],
[
0.42512862086026376,
0.6171898439619836,
0.34830213671913474
],
[
-0.5569815480189593,
-0.33529359130672765,
-0.688616321539139
]
] |
[] | null | null | null | null | null | null | 4.633388
| 2.098846
| null |
CO_3306108665613874806524637
|
3306108665613874806524637901230958293478909249821109072162349800121887092027334570987195708550281027940132001314259805458700996334942604862377791983687312
|
10668400940356113451249896083661662751890885455517368671381666296275973889536636927394009538073289305884061878537645527297644854905277249099391833412279115
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.902359793933,
0.895072717381,
0.685141198431
],
[
0.070354779453,
0.439008709444,
-0.468909821652
],
[
-0.414179228979,
-0.95066031474,
-0.566755823355
],
[
-1.125134241351,
-1.365422321957,
-1.506054839701
],
[
0.593292788554,
1.002207719245,
1.835395218448
],
[
2.065349814171,
1.049686720071,
0.521179195578
],
[
-0.753442234883,
1.155214721908,
-0.405843820555
],
[
0.514493787183,
0.568524711698,
-1.478184839216
],
[
-0.036076222399,
-1.574276325592,
0.309613191896
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_656"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4929112109087639392784582
|
4929112109087639392784582797130764264629708240517404234220544273899714429507078500021174815288311542061728655033288105446632709033167468780525917041201246
| 2025-04-16T16:54:34
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.977798
|
[
[
-4.6362776023867465,
3.4991777201018683,
-1.1519979694865867
],
[
1.15348159631545,
-1.5984033890908869,
1.0576372643742402
],
[
0.4980337024291871,
1.1557630514134585,
-0.9310878441456483
],
[
-0.19157618704892757,
-1.2580923025881026,
-0.3804845282734281
],
[
1.4139568794780704,
-1.4234335232324433,
-0.0347913528563192
],
[
1.5180377672901813,
-0.9856688900741422,
0.2980248566314205
],
[
-0.20051845225164833,
-0.365418122842683,
-0.42808096417796665
],
[
0.1912859837249,
0.1176680731128248,
0.8154303794141478
],
[
0.2535757896312988,
0.858406964493405,
0.7553502914599992
]
] |
[] | null | null | null | null | null | null | 5.92169
| 1.945319
| null |
CO_3523594416394576218560547
|
3523594416394576218560547133532824346549109321657918745961792581288718930660014686813622369960657255266340261585561300984449802604680322226958868008824284
|
754532119085878412577130644208712182003727349734135336719863328353173712469259386050690290338100037616877182678721740474725093487805620616523776662379536
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.280969101178,
-0.400741897054,
1.19796340361
],
[
-0.375448910245,
-0.924623906171,
-0.123738619391
],
[
0.032105096847,
-0.247040894379,
-1.392684641474
],
[
0.415250103515,
0.921840125962,
-1.42753264208
],
[
-0.337063909577,
0.543092119371,
1.73528041296
],
[
1.202338117212,
-0.743422903018,
1.604424410683
],
[
-0.077598905062,
-1.985875924639,
-0.175001620283
],
[
-1.48649492958,
-0.891314905591,
-0.185368620464
],
[
-0.136430906086,
-0.906546905856,
-2.336387657896
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_101"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4928324858782433747834167
|
4928324858782433747834167785910865879382024780334949541939644132086953773660510254760373160533503340491891772031647127980028753467752243137253115914516666
| 2025-04-16T21:52:07
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.660673
|
[
[
2.2085021500232562,
1.724760763138934,
-4.67922817697663
],
[
1.5363486865857243,
-1.6750219896263232,
2.8258750156675423
],
[
-1.838240323360892,
-0.30009987751314265,
-0.22512554296952736
],
[
0.5341237847304581,
-0.038040525322376124,
1.0100973560449056
],
[
-1.595531336551835,
-0.8906916327870353,
2.850858543010452
],
[
-0.5532093086108814,
-0.6914233148125045,
1.1395143732440198
],
[
0.11654837381233611,
0.43388866171190654,
-1.5508517364163248
],
[
-1.6117701383180811,
0.10796367752964643,
-0.6193314732936521
],
[
1.203228944632783,
1.3286637927664033,
-0.7518067331755114
]
] |
[] | null | null | null | null | null | null | 5.454123
| 2.468645
| null |
CO_1225396682191015899394200
|
12253966821910158993942000923634913646001228699128351322563542740365809538459695433373732807271096084410221019208219637738571644573112736519295314199297089
|
10813552212174214433219579468389459301111836158692489422998007865883939418724263396822243017459072722154846347615457772885945340917335250752134846550169713
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.452250795211,
-0.654912449233,
0.922246242697
],
[
0.595129223015,
0.352847568305,
0.291004231712
],
[
0.634891223707,
0.640103573304,
-1.178022793853
],
[
0.026558213121,
0.068920563364,
-2.084222809623
],
[
-0.771574800768,
-0.40828444494,
2.032326262015
],
[
-0.832677801832,
-1.315974460736,
0.089460228205
],
[
0.498736221338,
1.146433582115,
1.097889245754
],
[
1.69122124209,
0.005228562256,
0.576831236686
],
[
1.205904233645,
1.525294588708,
-1.35999479702
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_72"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4938542634459020154616481
|
4938542634459020154616481042175979371171678459910914387567697921213933649236279758884809085772826192519455973129815851524410348325212455495135336690515107
| 2025-04-16T17:02:50
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.647782
|
[
[
0.6117411867828376,
-2.0683899089331956,
2.3150407028707054
],
[
-1.078134387546101,
-1.2469481012231352,
-2.302041757909679
],
[
0.8506287886539531,
2.1220089707653704,
0.9784619733624048
],
[
-0.022827548567730612,
-1.873542014637176,
-0.5580527075988647
],
[
0.31061633878379724,
1.017460293554896,
0.36998818800183897
],
[
-0.5148394391014536,
1.177238564916945,
-0.810429048109114
],
[
1.4891466253568109,
-0.8883158131103163,
0.7986221190930517
],
[
-0.9833164018930456,
1.478961858077513,
-0.9177840220580107
],
[
-0.6630163304082248,
0.2815265625641297,
0.12619391087527077
]
] |
[] | null | null | null | null | null | null | 3.164155
| 1.969134
| null |
CO_8736991388501115736558113
|
873699138850111573655811330514428970193454858678140333815597190726754945943195691738665358578795767205383042700976292604288025957267218844784441868682456
|
2615873699787959017769945610421585100963212809873806743534408492149599259695319135047904522067023653955747261226341142394190204725167278327543884864966779
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.473958214695,
0.93039606481,
0.235972604063
],
[
0.840721221078,
-0.288725956406,
-0.551087409634
],
[
-0.506147802361,
-1.131783971077,
-0.693611412114
],
[
-1.535554820275,
-0.501082960101,
-0.460725408062
],
[
0.815728220643,
0.963681065389,
1.407050624442
],
[
-0.318228799091,
1.549673075586,
-0.142043402516
],
[
0.769532219839,
0.095031050272,
-1.643379428643
],
[
1.706661236147,
-0.959344968076,
-0.166347402938
],
[
-0.360841799832,
-2.191424989517,
-1.056367418427
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_711"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1000575466723194111842924
|
10005754667231941118429248744753236937846640313075793124140521504631492663122932906563868981311355547390209508082578467069882629441875057013280788427314887
| 2025-04-16T16:46:28
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.56935
|
[
[
3.480915192273363,
-3.0799567750468233,
-4.311875378188274
],
[
-1.4569235988427798,
0.7773834749797521,
-2.1087683248934166
],
[
-0.9074907365949,
0.03245245743519691,
-0.9760666760089729
],
[
0.5681412978560969,
-1.7285115091885823,
3.4792430846950952
],
[
-3.481664019874466,
1.2740782621325184,
2.358377123066528
],
[
0.5775358777513628,
1.075496768004702,
1.5659269150082231
],
[
0.5062415813041355,
1.3614837105300177,
-0.22424992727243157
],
[
0.32586609313360465,
-0.09544393380764586,
0.8245842614345368
],
[
0.3873783054909424,
0.3830184725598525,
-0.6071720233746284
]
] |
[] | null | null | null | null | null | null | 6.339966
| 2.648289
| null |
CO_3870209987056046203763870
|
3870209987056046203763870887297732492297585669291487109287820170787535399113567451425346255217921383055532145782686507239075820741888928659052800556401519
|
12495983941361112373240257515627266619202898085974501188632086316324144450263538361812929876273649349361050930389469894299216658338546506550393216899388223
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.250237287711,
-0.019609269872,
1.34248213023
],
[
-0.035304283971,
-0.784157283177,
-0.039181893814
],
[
0.944650733083,
0.066877731633,
-0.981665910215
],
[
0.688714728629,
0.572845740438,
-2.111992929885
],
[
-1.300835305994,
0.127923732695,
1.820648138552
],
[
0.775397730138,
0.090938732052,
1.703134136507
],
[
0.180816719791,
-1.892759302469,
0.168051109793
],
[
-0.981944300444,
-0.787119283228,
-0.664247904691
],
[
1.89262774958,
0.241228734667,
-0.412728900314
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_778"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4917725248167921833545485
|
4917725248167921833545485781404299797026387862265885049618062052281113064233666887841009621353439590005574795580428162672349259707112314506037665582613378
| 2025-04-16T18:47:53
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.773368
|
[
[
1.4401432576007387,
1.8213288843439663,
0.34165662004950526
],
[
-2.352861755844013,
-0.24768640316281948,
0.3320675309108922
],
[
-1.855262259192753,
-1.6971188917072413,
-1.9562181478242164
],
[
1.6320464701733466,
-1.0035386619388142,
0.5151361156283697
],
[
0.4124176795223742,
-0.7860687998448062,
-1.350615227073778
],
[
-0.013784315983628417,
-0.36877753117701456,
0.49089850919401845
],
[
0.7871581004052635,
0.1650323245903412,
0.5371252176682518
],
[
-0.7670894793903258,
-0.0014313673085619698,
-1.2286885931401261
],
[
0.7172308217675221,
2.1182605160408445,
2.318636210961996
]
] |
[] | null | null | null | null | null | null | 3.221416
| 1.974783
| null |
CO_1839966220696613280870915
|
1839966220696613280870915535386296965069438063405038053629854610959511015447109422618053270410468304440429076794675051583740890466631124590519219967887460
|
2682186939824402485302551108344234038649441795247090918102941330364274257090154069955685155029446176335850086159103441599103995619442922285552096851606158
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.305874426491,
-0.459890043331,
0.293923028139
],
[
-0.006504596348,
-0.858524050268,
-0.260839981515
],
[
-0.84216961089,
0.479928973024,
-0.389591983755
],
[
-1.745225626605,
0.797789978556,
-1.168975997318
],
[
1.341921427118,
-0.040043036025,
1.462399048474
],
[
2.161633441383,
-0.295227040466,
-0.426486984397
],
[
-0.208642599865,
-1.499808061428,
-1.156267997098
],
[
-0.364987602586,
-1.306366058062,
0.725078035642
],
[
-0.631077607217,
1.059105983103,
0.445731030781
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_890"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1002544980884972513693331
|
10025449808849725136933315738636719277652550761072622535272829128786875237397656096637408296255998841278185827332404591904923250870020385297249936322276723
| 2025-04-16T21:37:22
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.954633
|
[
[
0.23538085191158822,
1.393929226928908,
-0.42596036905579493
],
[
-2.175912901366864,
1.7162649671263037,
-0.8272007330969371
],
[
0.10909156232177657,
1.4722051870362418,
-0.9901333785315333
],
[
-0.21792179605522796,
-0.3616924837328477,
-0.20781301681303505
],
[
-0.14576895664437997,
-0.3132816545359568,
0.30839387314186295
],
[
0.6160682575518313,
-0.5877669070438374,
0.6300832219334603
],
[
0.6655211452302215,
-1.3819578396177516,
0.3352138872211596
],
[
0.6175755751275804,
-0.8117213299422431,
0.2616109302689376
],
[
0.29596612528361593,
-1.1259805599554262,
0.9158044940742389
]
] |
[] | null | null | null | null | null | null | 2.892131
| 1.360381
| null |
CO_1107424820947339756015659
|
11074248209473397560156598551357445128440038374829184561372281600779009458845203460601757950209743306629651070840289562026075367239192902881146739901731241
|
9753122930971801165345614386921970333118496679836364728343248437508741226769215778079380284679473116264719223189403705256003943218356567605241755398783723
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.805990930779,
0.749075533107,
0.968289369006
],
[
-0.038391083915,
0.60158253054,
-0.25830265234
],
[
-0.822982097569,
-0.676141491695,
-0.55079765743
],
[
-1.607732111226,
-0.690508491945,
-1.47884767358
],
[
1.686092946095,
0.010480520254,
1.351409375673
],
[
0.558444926471,
1.778546551022,
1.394637376425
],
[
-0.843784097931,
1.449057545288,
-0.196223651259
],
[
0.407445923843,
1.048304538314,
-1.183243668436
],
[
-0.706323095539,
-1.514724506289,
0.111931354103
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_186"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1002757721396351334689765
|
10027577213963513346897656684891785588317064801716950047284545075843598454365381489353069893752457797825265022268515361583361073315417344633612963418626787
| 2025-04-16T21:52:07
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.853734
|
[
[
-1.3862894377438555,
0.6268220213594047,
1.4556074182968486
],
[
-0.7908943742976232,
-3.881645110031796,
2.3073127989276276
],
[
1.139486788030708,
1.3007313401057006,
-2.1740704347492987
],
[
0.7352302796848167,
-0.11559057750335683,
0.7657913343259789
],
[
2.721115713190966,
0.00962708785913526,
-1.0004543309143834
],
[
-1.452560951203082,
-0.2379403377234652,
-0.33099575180113017
],
[
-0.2833770363067167,
0.8706744066433459,
0.021301277623710604
],
[
0.10177461914650215,
1.1633934507851866,
-0.48624724297485217
],
[
-0.7844853911997085,
0.26392609696771063,
-0.5582446969960675
]
] |
[] | null | null | null | null | null | null | 4.584362
| 2.013656
| null |
CO_7074363992158052014135591
|
7074363992158052014135591558634688235063206163026482612131879390679880893299571801109113869582133187937933244321704907075565546147235362155783802266030573
|
9153582745322730750894033845097790261293190290019563831646484550412633549118255755459185698947316202085999431306288692500723311694666113301384240953497096
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.223947615919,
-0.016003085137,
1.301017770571
],
[
-0.086912613534,
-0.500541093569,
-0.123121254213
],
[
0.942000404371,
0.0723129164,
-0.955850268704
],
[
0.723492400569,
0.440504922807,
-2.10830128876
],
[
-1.33132563519,
0.023550915551,
1.884393780723
],
[
0.801636401928,
0.271464919865,
1.798645779231
],
[
0.39719739489,
-1.540217111662,
0.082636749368
],
[
-1.05491663038,
-0.885907100276,
-0.508328260916
],
[
1.987959422573,
0.079141916518,
-0.463246260132
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_452"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1004466012017314029812443
|
10044660120173140298124431880006714412519673656170032427395547250134841390210470428443361393304935215782784601358521922823194874183775237759167662644231122
| 2025-04-16T18:27:49
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.926923
|
[
[
-1.3605934177415613,
0.2650023485011525,
-0.9129870361629615
],
[
1.182128765745606,
0.7384018476630245,
0.841457060978041
],
[
-4.426537111559575,
-0.19573953590823268,
-2.053664376617603
],
[
1.0577766575590992,
0.11800232631326765,
0.5109885134949363
],
[
0.6970702345395138,
-0.21160910036014688,
0.2726992663944351
],
[
0.7672501882863181,
-0.9634966418910376,
-0.2985430984760959
],
[
-0.5147179854574407,
-0.6621064601481158,
1.2848394073174079
],
[
0.704257245617926,
0.09684990537762028,
0.04212976708769085
],
[
1.8933668337559897,
0.8146964672404587,
0.31307970893047665
]
] |
[] | null | null | null | null | null | null | 4.883655
| 1.747633
| null |
CO_1014397599669545525856319
|
1014397599669545525856319206834609797914667668024673191586446866928725515384565746656495252911714995749371117996360430408983420592507444984184104373909393
|
12145792482538728923468605253826098712358682932278681373647323884562680347060760179959459325973749792667751840523912217787804127210403669974628976565405355
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.120217726565,
0.374831111667,
1.264798661818
],
[
-0.114925726473,
-0.689513906855,
0.101459641573
],
[
0.149864278135,
-0.072408896115,
-1.234905381683
],
[
-0.693004736533,
-0.238986899014,
-2.135475397355
],
[
0.778098289067,
0.587466115368,
2.038841675288
],
[
-1.071809743125,
1.050957123434,
1.317616662737
],
[
0.839998290145,
-1.269760916952,
0.087347641327
],
[
-1.077502743225,
-1.254663916689,
0.045387640597
],
[
0.97422229248,
0.551884114749,
-1.480701385961
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_116"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1003687681252080991705332
|
10036876812520809917053329136936836296434695168329040830102992100487499434145699470415981286953825061715583827955648672738618716778223348052212109591794800
| 2025-04-16T21:28:46
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.753804
|
[
[
-0.19276309187277105,
-1.628741615716327,
-2.551128697676186
],
[
-0.7053491804134399,
-0.16472362730382079,
-4.500010526241837
],
[
0.3918211010001981,
-1.2356360313740808,
-0.6577902385510442
],
[
1.1256892144888968,
2.3842817439437662,
0.3858259890625876
],
[
1.7853019118140343,
0.7994445161188757,
3.1913587603681366
],
[
-0.2743013907398177,
0.12771521638221872,
-0.18877166798939998
],
[
-0.9900166148866021,
0.7493082071773935,
1.3398972984113438
],
[
-0.6238885649657147,
-0.5988634501410817,
1.2022852290611665
],
[
-0.5164930848859789,
-0.4327862677255323,
1.7783346855731443
]
] |
[] | null | null | null | null | null | null | 4.557932
| 2.335375
| null |
CO_5586544671145444854818096
|
5586544671145444854818096656896224467621208836092228647157150437142459176916172943368859313249139639718005046069184329849381731473025840864186175368274657
|
6949554158844273179466140145758346821926487171993925794761676661344384285640828495216048699354129353263583124990847553905093868036702520217957774845861985
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.992685288342,
0.001229489663,
0.545234256005
],
[
-0.217811732723,
0.786845503335,
0.184393249725
],
[
-0.894830744505,
0.09755949134,
-1.131667773177
],
[
-1.523636755448,
-0.978820527392,
-1.122315773014
],
[
1.62178529929,
0.175014492687,
1.525639273066
],
[
1.321361294062,
-0.815268524546,
-0.1618257563
],
[
-0.941958745325,
0.643341500837,
0.947728263009
],
[
0.100805272821,
1.80825552111,
-0.207478757094
],
[
-0.609586739541,
0.575558499658,
-2.192435791637
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_614"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1005101595020685300600194
|
1005101595020685300600194341466681430621376313537011434765043846512245554522492032475304515728632346938116444497882810915262012500444658535498600668244952
| 2025-04-16T21:43:25
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.79484
|
[
[
-2.6902408995257248,
-1.2748759415315236,
-1.7140080092533703
],
[
-3.0460686706859477,
0.9726369900417269,
-0.5790067088431151
],
[
1.195411027413919,
-1.8503382043166257,
-1.8212489660231599
],
[
-1.2412295825319064,
0.4657514881026511,
1.388793491000516
],
[
2.1996512631585046,
-0.7968145896210208,
2.184983758784152
],
[
1.6774700036448735,
2.0554650631010407,
-0.07545168839562427
],
[
1.49151185059029,
-0.1260359311787738,
0.061604459249904445
],
[
0.24381909953281364,
-0.27946152250536466,
-0.08265954062003823
],
[
0.1696753673937022,
0.8336722889649889,
0.6369920296354115
]
] |
[] | null | null | null | null | null | null | 3.43519
| 2.251026
| null |
CO_7283830653961852779439378
|
7283830653961852779439378752651723356677868922216337418877466802641591615687117836457062587695620471513929519360039537824974640164448721939114827013833760
|
9996704800600610832254632427375596764611665147833657162375715986753944812419488063471814373449336982102716279701284142801832171648827839783479768598662373
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.648075937052,
-0.854958672752,
0.910953275519
],
[
-0.82266394009,
0.376823348684,
0.030164260191
],
[
0.371511080692,
0.890798357628,
-0.765579753657
],
[
0.782225087839,
0.453090350011,
-1.854644772609
],
[
0.254500078655,
-0.846646672607,
1.672316288769
],
[
-1.481228951551,
-1.784501688928,
0.860164274635
],
[
-1.816842957391,
0.309059347504,
-0.551806749936
],
[
-1.074392944471,
1.189027362818,
0.761668272921
],
[
1.007213091754,
1.6189313703,
-0.266438744971
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_716"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4944582254339217827243985
|
4944582254339217827243985612539630783285171923607556903724148830586106643858203767110533357285735829370349284480203868369143292000576282439849215082958623
| 2025-04-16T21:12:08
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.853867
|
[
[
-0.17920998359059057,
-5.4742119386722745,
3.2160100287122133
],
[
1.770473402036772,
1.000005505496506,
0.13387156974635808
],
[
-1.4834515884701216,
-1.1027301634169147,
-0.0444663448218279
],
[
0.061444377643211145,
0.09956182826250873,
0.1491600741045145
],
[
0.7130999498172916,
0.8643605731223128,
-1.581472983653182
],
[
-1.613084860738647,
4.509745781666664,
-1.9523013753844753
],
[
0.36080031673303353,
-0.6762376835476829,
0.17995277735342896
],
[
-0.2712992190527977,
0.6480541404197037,
-0.1027276430305615
],
[
0.6412261824401886,
0.13145275477115426,
0.0019735728714330627
]
] |
[] | null | null | null | null | null | null | 6.351522
| 2.187788
| null |
CO_9019863559628914825743377
|
9019863559628914825743377542524129779079630968509307741737494060208782131948711647285088178563091387937719238228146510807240015253490532176289070556977524
|
7534839806453920081408604083028981266825417693580912299585245206232931351024625444535348408178218923649231310181384094965570806353507109529027442122088400
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.744780069827,
0.093728153479,
0.801029461957
],
[
0.091056944719,
-0.820517862431,
-0.081543553402
],
[
1.06795296172,
0.07654015318,
-0.941245568363
],
[
0.686678955085,
0.888865167316,
-1.761363582635
],
[
-1.082337075701,
-0.266718852794,
1.947161481902
],
[
-1.100532076017,
0.930095168034,
0.386128454736
],
[
0.726774955782,
-1.29451887068,
0.668816459656
],
[
-0.409990064,
-1.646265876801,
-0.631542562974
],
[
2.130964980219,
-0.120813850255,
-0.731695564716
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_32"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4948410984617478459820893
|
4948410984617478459820893604110674665766903045587925346529848156052321119423323872489431616853508688985010861148492658502088393814589198619603588330397921
| 2025-04-16T15:45:08
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.932097
|
[
[
-0.26600627013206446,
-1.3851382937585908,
-2.957576921997541
],
[
-0.9961356631610899,
1.131453584246,
2.070342367995592
],
[
1.9712871514159405,
1.2734565063901786,
-3.731317310166388
],
[
-1.825135310123573,
-0.4272429339930861,
1.7447895424143116
],
[
0.2585098894108204,
1.2363366182795414,
1.6607397846069276
],
[
0.24455421345873285,
-0.8165687083405576,
0.4387808010379085
],
[
-0.07953620485853322,
0.28269784188562996,
0.11274728212500404
],
[
1.12050215619729,
-1.0025544624872174,
-0.7903540371906959
],
[
-0.4280385679570056,
-0.2924393583850395,
1.4518493082388984
]
] |
[] | null | null | null | null | null | null | 4.407992
| 2.156282
| null |
CO_4650676206182619311191197
|
4650676206182619311191197495262043607223065234849457608412408265388307538687452851107206010980295819055299531459642844354695935458785713602086435392052993
|
1174357412886505539402947799459357156927526369702914950889343475827285267093151953530384251009378390158815329360225044344669232798152589144834962307006706
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.921179816478,
-0.540912426478,
0.471585199802
],
[
0.718907812958,
0.277323587762,
-0.813800822567
],
[
-0.79970921347,
0.306185588264,
-1.060685826863
],
[
-1.681008228807,
0.214326586665,
-0.282259813317
],
[
0.918756816435,
-0.252600421461,
1.624297219862
],
[
0.879544815753,
-1.594162444807,
0.117296193636
],
[
1.073400819127,
1.317853605869,
-0.755983821561
],
[
1.076980819189,
-0.132849419376,
-1.7293668385
],
[
-0.938685215889,
0.5093995918,
-2.226945847159
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_310"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4961428890303904816524392
|
4961428890303904816524392976155701184733642357874732293588914924031141417931332199486548457740069121829065819012261071817242198142881674119218717909395993
| 2025-04-16T20:15:15
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.836577
|
[
[
0.75508801482044,
-1.2582237624919788,
3.4266199026820803
],
[
1.7628509412903062,
0.37400624313767106,
0.6210519923801993
],
[
-1.9345439664268618,
-1.3387418649425011,
0.47668187911556525
],
[
0.5182551748560321,
0.527157159108729,
-0.6031025943337017
],
[
-1.9011729678832785,
-0.5901053971703416,
-3.3539663527436265
],
[
0.9742977993198044,
1.4069287933210906,
0.5424212615146115
],
[
-0.30733734471273594,
-0.43390499245867814,
-0.9658421835887323
],
[
-0.4599198339420642,
0.5252063198372834,
0.08458045479171426
],
[
0.5924821738911425,
0.7876756400373552,
-0.22844343967037573
]
] |
[] | null | null | null | null | null | null | 3.900227
| 1.944572
| null |
CO_6852974780819122179993850
|
6852974780819122179993850038527656999984757255393733859743237093927302483701786255694227955879685820996415820520000326793298823166135741700874958807524709
|
9345655778937547787079879692427887689031436743960389598547881557037709236311699757939151837591179414734281610190555219316983551726999597288212297889574520
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.113169522895,
-0.011404514575,
0.96367134709
],
[
0.302444526188,
0.784818499281,
-0.319253675235
],
[
-0.553285488703,
0.156130488341,
-1.378929693676
],
[
-0.57897148915,
-1.078317533141,
-1.397556694
],
[
0.70016753311,
0.254171490047,
2.055299366087
],
[
-0.561376488844,
-0.970467531264,
0.820062344592
],
[
0.318720526472,
1.860950518008,
0.004486330398
],
[
1.354437544495,
0.476096493909,
-0.596014680052
],
[
-1.396020503369,
0.645289496854,
-1.921678703121
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_718"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4978347951527900384162106
|
4978347951527900384162106435413349162925480193792878992562141421658033524396475113100830816818964857278512830945829108162584510531405803118774623580763205
| 2025-04-16T16:07:46
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.695446
|
[
[
2.964861004860276,
-0.2737473531643311,
-0.14051647916779936
],
[
-2.226451659067159,
-2.8867629285925136,
-0.6120900987806267
],
[
5.03359423625085,
-0.9591775049682345,
-0.5810827421134842
],
[
-2.5762727541096893,
0.4687410138476559,
0.6577473518346711
],
[
-2.263174720436376,
0.2608038041704919,
1.3442216085829324
],
[
-1.2856536221917108,
0.39410319674833283,
-0.558442011852402
],
[
1.786434152893749,
0.5705088260283426,
-0.13213664093854915
],
[
0.18201281281772652,
1.5445401530074734,
0.2553526726233489
],
[
-1.6153497968567594,
0.8809884929645173,
-0.23305438511405505
]
] |
[] | null | null | null | null | null | null | 5.15701
| 2.660695
| null |
CO_8274043903213805633314506
|
8274043903213805633314506019797216741743502499548497156200876378200524500138468965175910792363718888284409719456812865864170672857467173352773395721727467
|
2250785561338039646613648813054599618971988161915308619629838062264663638883983404125305598025809852840896517367393552897987683193667356982222315530334747
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.044657212429,
-0.585709090335,
1.358623302242
],
[
0.481229220026,
-0.418869087431,
-0.070523722628
],
[
-0.103986790158,
0.653879931237,
-0.987209738581
],
[
0.696155223767,
0.943444936276,
-1.905134754555
],
[
-1.111749807695,
-0.570399090068,
1.632240307004
],
[
0.930698227848,
-0.855269095025,
2.092467315012
],
[
1.51351223799,
-0.580966090252,
-0.242347725619
],
[
0.103548213454,
-1.470155105726,
-0.461504729432
],
[
-0.975457805324,
1.161585940072,
-0.640225732542
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_911"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1007636323991832613578266
|
10076363239918326135782666921527610863384083956140272601447405233847652284986091889614222511818196642838350248236838570635324932644519387787957263684314648
| 2025-04-16T21:27:46
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.629872
|
[
[
0.9056867491726485,
1.200938698233766,
0.7066306882548206
],
[
3.2441674320594442,
0.7767582564273807,
0.7033805995464874
],
[
-0.05446358032795457,
-0.9504260661567903,
3.5181960895382516
],
[
0.5222036351984466,
1.3747828126594852,
-1.6460700476949104
],
[
-0.3508710223648702,
-0.22397865624774793,
-0.23916680725589773
],
[
-0.3673672700206891,
-0.2639195623051379,
-0.21176708750785445
],
[
-2.0063749844982466,
-0.4640931144977401,
-0.13555429936304758
],
[
-1.637318404874394,
-0.7562887833714956,
-1.6689436360240744
],
[
-0.25566469073567794,
-0.6937741765736225,
-1.026705410079248
]
] |
[] | null | null | null | null | null | null | 3.644719
| 1.965442
| null |
CO_9042926924125333819205077
|
9042926924125333819205077296071617695020500698913756100992482988846153763996895191432241480235218593994180738892686515521462841604522568098611059547196708
|
13098444627835819305191295426161351803764692764302118461421641668161658287435281772324612465548874395540652330568292604110702637471222235916646572091769522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.896077985966,
-0.511424347282,
0.885739058318
],
[
0.292665034721,
0.249086665953,
0.296396048062
],
[
0.460196037636,
0.240372665801,
-1.26786397916
],
[
0.858993044576,
1.216997682797,
-1.820230988772
],
[
-0.767993983737,
-1.215101359527,
1.872210075484
],
[
-1.876944003036,
-0.289620343422,
0.42040105022
],
[
0.601012040087,
1.324697684671,
0.56635905276
],
[
1.276626051844,
-0.064701339508,
0.91000105874
],
[
0.260344034158,
-0.738938351241,
-1.700947986697
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_920"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1008386517672008289172147
|
10083865176720082891721475233838751078992378719527603111374135785794774579401381395496486560413905184839364457102640967465156656078345351249431468223097905
| 2025-04-16T17:49:42
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.003341
|
[
[
0.4172963858526885,
1.5556947273861208,
-2.966972241001781
],
[
-2.5403935386743077,
-0.9784775241984395,
0.30705269125781526
],
[
1.0802692719882327,
-1.1677725385246516,
-0.6204319493891343
],
[
-0.4182483429285355,
-0.08681114133143035,
0.5285274856166011
],
[
-1.347709615606699,
-0.24299567156743915,
0.7194722465845277
],
[
0.9739811197284879,
-1.2349144053772794,
1.5870952925883877
],
[
-0.49029404113975955,
0.7914919547073249,
-0.34016766683651006
],
[
2.9590962856669414,
0.05784606440145426,
0.5684043781475465
],
[
-0.6339986015102052,
1.305937203101028,
0.21701964247704275
]
] |
[] | null | null | null | null | null | null | 3.375981
| 1.972977
| null |
CO_1071773881894234408331652
|
10717738818942344083316522194098420153790316654016193897003152672614436110417635341817487633826449939020888378064674450822669581601530883260037223560800236
|
5134464961700887470200020302268258870765589505215552810953197775082118962842763289517041437916409399635718317534497551892515302962401211138909995596090544
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.111304138767,
-0.311925998277,
1.458068969078
],
[
0.580876873279,
0.432588014679,
0.26928094839
],
[
0.461968871209,
-0.240689997037,
-1.094775075348
],
[
0.41144287033,
0.353735013307,
-2.158690093862
],
[
-1.303111159507,
-0.242856997075,
1.579797971196
],
[
0.557917872879,
-0.86665000793,
2.065398979647
],
[
0.20804686679,
1.444915032296,
0.260289948234
],
[
1.601961891048,
0.489221015665,
0.432175951225
],
[
0.691789875209,
-1.398048017178,
-1.10238707548
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_460"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1008716951679304943528676
|
100871695167930494352867661431703455342143039289503627847915149241825835039254191808468334561704539040291701848998643289030950218133512506774958912134605
| 2025-04-17T17:56:16
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.830493
|
[
[
1.604087852449147,
2.8273624395832293,
-0.7248725548969674
],
[
1.3622581090502808,
0.24048060952872935,
0.5441944198763987
],
[
-1.944417501825276,
0.4608456682979011,
0.842096186988502
],
[
0.7718092849514094,
0.012420924448373288,
-0.9386992853186478
],
[
-4.849277535301706,
-3.3190254957145875,
0.9929183814762762
],
[
2.8498998258856707,
0.021229187958576458,
-0.10704240300794467
],
[
0.705845534602118,
0.17247761547758025,
0.5419445608513295
],
[
-0.9450674512874765,
-0.04680285297700268,
0.04936822843330308
],
[
0.4448595601403215,
-0.36898655019345244,
-1.1999077271574692
]
] |
[] | null | null | null | null | null | null | 5.95964
| 2.244256
| null |
CO_9287216887088545279599516
|
9287216887088545279599516572449332923092569360897096519754484918444896015618796379837726933572120856787247634431257826797326655886998716594517784658087347
|
5467240930601948688187954007516917469488738070113907808570826429355752642219742235753159436662135578677950197017774826316998164392828025289195247415214545
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2231359888,
-0.840779061271,
0.970699301947
],
[
0.003343984974,
0.600845963816,
0.552134294663
],
[
-0.151451017719,
0.675991965124,
-0.941681731333
],
[
0.588834995164,
1.189983974069,
-1.73161374508
],
[
-0.635276026139,
-1.59634107442,
1.187730305724
],
[
1.191256005647,
-1.247808068354,
1.059002303484
],
[
-1.014751032743,
0.912198969235,
0.887281300495
],
[
0.907854000715,
1.200031974243,
0.862821300069
],
[
-1.240663036674,
0.392680960194,
-1.096955734035
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_374"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1008831422882102528560716
|
10088314228821025285607169854389047090993745894042508922361961882424628764012696903035490601669192090242834450055049381840888018067455453400058776308072882
| 2025-04-16T15:43:22
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.01944
|
[
[
0.25497857634725496,
-1.1416669468148224,
2.144920139570746
],
[
0.8974782280031199,
-1.9675931381838434,
-0.31183240277413793
],
[
-0.8992904519450283,
0.03376639439511397,
-0.4460712543281775
],
[
0.6582807592620038,
-0.3702420674324983,
0.6120149783216898
],
[
-1.4124626091821533,
0.7956640603351116,
-1.1019080604314142
],
[
0.9995282640807235,
0.02814680417634838,
0.30839124779683785
],
[
-1.336501590592778,
0.7239374201938064,
-0.8488517220023909
],
[
0.2447713923243599,
0.669763360453199,
-0.29752119902055535
],
[
0.5932160991686833,
1.2282216994553203,
-0.05914022013757901
]
] |
[] | null | null | null | null | null | null | 2.443174
| 1.498902
| null |
CO_9954252078875949952200580
|
9954252078875949952200580293136217832509777552739158955624171897212117659350779905739157431520778807432175169253765488740274530651414224147124970254859340
|
9890881809338217825692113031993386871705833356510791970328593035267030526450695870482549852327004001081010936564619651152521954410576271381654718714356975
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.614335868484,
-0.738356312902,
0.680974132036
],
[
0.604608152729,
-0.322871305671,
-0.104235881628
],
[
0.588652152451,
1.038395718018,
-0.721004892361
],
[
-0.174714860834,
1.435823724935,
-1.597493907614
],
[
-0.368926864213,
-1.378212324036,
1.717457150074
],
[
-1.676312886964,
-0.574776310055,
0.27262812493
],
[
1.525876168761,
-0.557160309748,
0.559430129921
],
[
0.58744315243,
-1.168625320389,
-0.847209894558
],
[
1.297828164792,
1.658082728802,
-0.17099388279
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_163"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1008923913703267148931249
|
10089239137032671489312497370455512322329496262048532675348658398330773508876709887557627184560884173178237812514671092590229346976537208713363878178414349
| 2025-04-16T17:08:55
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.640903
|
[
[
-1.0603773973466624,
2.0363149854041067,
0.5431688038585304
],
[
-1.8409453340379736,
-1.3900280593850183,
-0.3409596982159656
],
[
0.804900288384355,
-0.6603791605089592,
-1.380823822168847
],
[
0.05600136324215244,
0.7914880301276509,
-0.2842846737208425
],
[
1.1476661176081007,
-0.8699085664837473,
-1.0098575324799537
],
[
0.5150639350584574,
-0.3009992187465403,
0.6465801551523019
],
[
0.06926530546052084,
0.9832979050529108,
0.37882048953679803
],
[
-0.5558630963598964,
0.3299401504570832,
0.28438626001535616
],
[
0.8642882666525304,
-0.9197244261366812,
1.162969484926878
]
] |
[] | null | null | null | null | null | null | 2.35924
| 1.486707
| null |
CO_4424438098173803608705150
|
4424438098173803608705150829782448517122722177640768906918654139037616798559895104687783198370172025536985366317608287065561729159911586972037429675194831
|
5635214924119520914867332805075107873169409048788082609716349150992094880507491880595106103443566096476850634988192148423902594681018439008450427655372849
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.055027431745,
-0.353460717802,
1.238761478053
],
[
0.452847577093,
-0.611442722292,
-0.167368546417
],
[
-0.057867431794,
0.604697298872,
-1.033777561494
],
[
0.760253582443,
0.997773305712,
-1.845181575615
],
[
-1.071180449429,
-0.685192723575,
1.852160488728
],
[
0.411770576378,
0.626729299255,
1.542035483331
],
[
1.53642059595,
-0.781043725244,
-0.30085254874
],
[
0.068467570404,
-1.549680738619,
-0.642480554685
],
[
-1.129782450448,
1.032027306308,
-1.157342563645
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_456"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4979616694455057537173155
|
4979616694455057537173155926966688780532893059530915221602970103185819020403049290134440886491481988299410820908989213780606404695561250166522416971172261
| 2025-04-16T18:54:22
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.565747
|
[
[
0.23250097600984287,
1.1842899357553525,
-2.8032851314059304
],
[
0.5016767979759638,
-0.4572914837098287,
2.7019365788973873
],
[
-3.590127285008187,
-1.3277757807171982,
1.3298202072259837
],
[
5.093356956481292,
2.2451202211268155,
-3.165026204705358
],
[
0.10631930758053884,
-1.250229622591595,
1.818737867875679
],
[
-2.31158502054571,
0.4810647981147192,
0.6579620493435686
],
[
-0.4278616195786816,
-0.2901013386099335,
0.6267225460192783
],
[
0.3407387459018084,
-0.6563766216766344,
-0.1518501268566231
],
[
0.054982191444470134,
0.07129771136390482,
-1.0150157347410076
]
] |
[] | null | null | null | null | null | null | 6.403143
| 2.615593
| null |
CO_1056756784371332492065906
|
10567567843713324920659066325039484145176639865548348023154882364387142451108750452457155080272017176441896011964061776277792812833714757758782965558123743
|
9928999165501950666901777689987356354651735807971855088439596116475116178652393679381286355878064755640142151495148001139249033232157200115491565147095044
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.486927176077,
-0.445675281822,
0.907105186135
],
[
-0.760173845626,
0.305915731258,
0.142542172829
],
[
-0.486806840868,
0.483738734352,
-1.269411851742
],
[
0.552165177212,
0.929041742101,
-1.537781856412
],
[
0.164197170461,
-1.230793295485,
1.738479200602
],
[
1.635932196072,
-0.394220280927,
0.49196717891
],
[
-1.610592860425,
-0.367760280466,
0.248531174674
],
[
-1.019874850145,
1.299514748548,
0.611357180988
],
[
-1.324827855452,
0.155780728645,
-1.92036986307
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_835"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4983153579085722870297788
|
4983153579085722870297788774850348110375322050638146973509313910283127803361221892450197424459689645969565936545645915954564049648929895208970745661544110
| 2025-04-16T21:30:02
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.017486
|
[
[
1.9814128272346498,
-0.12134482799911907,
0.998824698591321
],
[
-2.8194166201835302,
0.5842208965907814,
-1.4899746598676997
],
[
-0.9654730461720696,
-1.2320498085735336,
0.49762705884291614
],
[
1.1343931469346022,
0.11290165826065081,
0.706091232395164
],
[
-0.09342568392457105,
-0.014605879758265692,
0.1428487145404302
],
[
0.9102176247532856,
0.17081513733335166,
0.02233126010390009
],
[
-0.23744293193740165,
-0.21877823751983072,
-0.5117398384343493
],
[
0.010183052215588967,
0.8471428681754404,
0.5920730935525894
],
[
0.07955276448607546,
-0.1283013217695203,
-0.9580819809490406
]
] |
[] | null | null | null | null | null | null | 3.241982
| 1.350435
| null |
CO_9293791681043209180297268
|
9293791681043209180297268307651368787491871771524251449084984834998287061996512222213239066837575965974865244034312982685695661079020975779094340118791699
|
9895332718537462870706268677684173358182305502626705476839554526308153887917892075609352537064747044061930269997687476087860724621606546244515553971590666
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.813646564081,
0.330556831612,
0.994415408418
],
[
-0.339184455981,
0.449823833688,
0.153979393793
],
[
-0.228885454062,
-0.299106179345,
-1.179610629415
],
[
-1.076900468819,
-0.269381178828,
-2.065480644831
],
[
0.848795564692,
-0.181795177304,
2.09837642763
],
[
1.716567579794,
0.73092883858,
0.505184399904
],
[
-1.230031471484,
0.217661829648,
0.768334404484
],
[
-0.459545458076,
1.449288851081,
-0.281375613783
],
[
0.669160561567,
-0.967836190983,
-1.14254162877
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_215"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4982956016293601661370838
|
4982956016293601661370838071831752486259255567371679638932803521308021741987861776395373551239139452852190929721709552226766663917035466248430245356745609
| 2025-04-16T21:56:50
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.594177
|
[
[
0.017019559254558152,
-0.3141813220810707,
0.06042749537212519
],
[
-3.186387771944748,
4.102354733041585,
1.4432468777091827
],
[
2.715489245296921,
0.19544028860997298,
-0.9098109480219222
],
[
-1.0615079036811328,
-0.006927886610343515,
-0.08681068213115486
],
[
0.08352199259288773,
-1.0692121269493313,
-2.111887622405703
],
[
0.7920621970270703,
1.2216891711321358,
1.1840628747310757
],
[
-0.5023816222064849,
-2.071535717964665,
1.3883831572651664
],
[
1.2655970172600357,
-1.9021513393042524,
-1.6823584093478519
],
[
-0.12341297855395578,
-0.15547567073677032,
0.7147469603735508
]
] |
[] | null | null | null | null | null | null | 5.391228
| 2.223937
| null |
CO_1313058197136841467375251
|
1313058197136841467375251456802260897649233371935070138310031121068177584843135242924683055947804108297002791420060623011656322164556315054167137524679913
|
4870181470565476701929403225628637613820239322362657341816269983278053620767736965172016634782161577206263668980696400424385470641724393148542433678067738
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.875043326224,
0.32751403302,
0.595084968614
],
[
-0.604007699514,
0.080084028714,
0.397172965169
],
[
-1.180833709552,
-0.291505977753,
-0.969114058607
],
[
-0.439263696647,
-1.037499990735,
-1.61917106992
],
[
1.28566133337,
0.951377043877,
1.582184985791
],
[
1.371774334869,
-0.347764978732,
-0.217051045519
],
[
-0.703633701248,
-0.793508986489,
0.968532975113
],
[
-1.217354710188,
0.927959043469,
1.042642976402
],
[
-2.050920724694,
0.197860030764,
-1.482699067545
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_238"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4986770025646572903917433
|
4986770025646572903917433228478998189358581111886110367897296026693241405880386717192683451945354609607088929300162613958314993723116636150083991273672711
| 2025-04-16T18:13:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.567083
|
[
[
-1.6764824053095662,
0.856372084273367,
1.1812952254562366
],
[
1.3678813286778946,
2.7445174079488512,
0.6160499193454375
],
[
-0.6001679243172052,
0.19406070810649365,
-2.571775598043549
],
[
-0.7241658212031511,
0.7686059447433476,
0.6896207658854693
],
[
0.1487139705377382,
-0.9373797764442675,
-0.032312774732196355
],
[
2.1655075680031723,
-0.26008728950040033,
-2.1716256713610442
],
[
-1.2524545721596687,
0.43290259955978,
0.5381867964783126
],
[
0.42548526937562836,
-2.829074602416885,
1.675681881294294
],
[
0.1456818176355434,
-0.9699171029404675,
0.07488045768536077
]
] |
[] | null | null | null | null | null | null | 3.315511
| 2.112936
| null |
CO_3780033941359306292165289
|
3780033941359306292165289257687230276030879125306633892407722152586697722309842198054127251657160171579509495353308425592044534759006878874966025421458030
|
12670758495391630089984297713281256753014766736615057900246365341845735860543037591786263189238413700495055669202481021601042277915274300870119070143657942
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.23206546271,
0.207398848524,
1.200990063434
],
[
0.656044470089,
-0.75708316826,
0.053255043461
],
[
-0.345305547337,
-0.89098417059,
-0.998501974843
],
[
-1.113027560698,
-0.047457155911,
-1.410679982015
],
[
0.596538469053,
1.376025868861,
1.206379063527
],
[
-0.660041552814,
-0.060656156141,
2.056502078321
],
[
1.617544486821,
-0.385085161787,
-0.46451296555
],
[
1.011569476275,
-1.707824184805,
0.247513046841
],
[
-0.23509454542,
-1.777991186026,
-1.642187986044
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_171"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4990357973303361124706809
|
4990357973303361124706809994713973700996880183739345902215577534645327263817187903200523723159770403079012296359066157582646980792970234886648794611956409
| 2025-04-16T18:57:59
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.590352
|
[
[
0.5153907711671679,
-1.0876312370378556,
0.04159441340353128
],
[
1.2633959655311506,
-0.5036657333990072,
-2.3879270243403985
],
[
2.596101708497663,
0.5431530332887761,
-2.1726798216198877
],
[
-0.6761973233064383,
-0.19603472157586888,
1.8099480402084915
],
[
-0.22472556097334184,
0.23467442587581172,
0.053531354886748726
],
[
-0.5551233079025678,
0.7705761431402035,
0.38510997747780834
],
[
-2.2821893406278173,
1.2403917693571767,
-0.5109480078779618
],
[
-1.0117163585700173,
-0.5235877071390741,
1.281245680425765
],
[
0.37506155897180743,
-0.4778763464069143,
1.5001257245390804
]
] |
[] | null | null | null | null | null | null | 3.4286
| 1.850814
| null |
CO_4695952949269552861949181
|
4695952949269552861949181915660820905336282713573625638346678565424863909375711327790052921889094332426603971064988323445635722818601024665394320200285147
|
5710863299700533062430329151586785491094919385498576681702157784083823438566723071408090229076091205324472331125160906235713364033186467500003085459468068
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.298035009677,
0.585329725907,
0.896569348524
],
[
0.521407013565,
-0.732270297022,
0.170820335894
],
[
-0.379522002114,
-0.620489295077,
-1.204695688043
],
[
-1.565837022758,
-0.449011292093,
-1.365489690841
],
[
1.155016024591,
1.171799736113,
1.524051359443
],
[
-0.729571008205,
0.919777731727,
0.693343344987
],
[
1.681258033748,
-1.043316302436,
0.078758334292
],
[
0.152718007148,
-1.655621313091,
0.580243343019
],
[
0.177570007581,
-0.554361293927,
-2.233954705955
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_150"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4991233756180479786863498
|
4991233756180479786863498269200613123886842245446872519890887871560648530867092942964359186147355917557961512751133587809021769199789146744996045999591060
| 2025-04-16T16:54:34
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.866161
|
[
[
2.4701942855659373,
-0.5399916657644726,
-0.3090652855673134
],
[
-1.508782458225657,
-0.38917990333481217,
-2.5055314476487505
],
[
-0.9077621983192581,
0.1801994776687043,
1.4605793609894504
],
[
1.2495433213061826,
-0.07060875086900746,
0.24299075330426773
],
[
-0.5644293532024747,
0.732806824556528,
0.41579164249126277
],
[
-0.3751226565045401,
0.25093616730657603,
1.446452963149707
],
[
-0.7756101904097759,
-0.3457588067304327,
-0.448334530521557
],
[
0.9168840656627358,
0.44638657183768315,
0.6006032102641282
],
[
-0.5049180888056907,
-0.264792042531734,
-0.903489282813372
]
] |
[] | null | null | null | null | null | null | 2.950521
| 1.582594
| null |
CO_5448756359743053144783694
|
544875635974305314478369451312656697030860730345659998995137971330100687401322173475718993717468909560531926178883422453096629043380967113606925580383507
|
8140530981021683967637617041159906895018389799887567611770754727933641629994456476209153343926229312407824064963571079293971676427793963613472149849604783
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.198843593839,
0.97900144331,
1.086015213947
],
[
0.06960259159,
0.75318143938,
-0.356873811163
],
[
0.133157592696,
-0.658900585193,
-0.956283821594
],
[
-0.768789422999,
-1.103644592933,
-1.658117833808
],
[
0.404908597425,
0.079934427664,
1.886757227881
],
[
0.274593595158,
2.084421462547,
1.195315215848
],
[
-0.922386425672,
1.203174447211,
-0.521475814027
],
[
0.608382600966,
1.390225450466,
-1.077463823703
],
[
1.032635608349,
-1.210186594787,
-0.52050281401
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_137"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1009694164405750070654673
|
1009694164405750070654673028024864858844240392628291940757324603741512197977256088329641680885206649662797064537119331289153313804425383298044673867147579
| 2025-04-16T16:07:11
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.829529
|
[
[
-1.4123727959585946,
1.526860256348226,
-4.25088405326738
],
[
1.8460953749595443,
-1.680834167600405,
-0.9482091106613164
],
[
-3.124709396763049,
-1.9718608619927696,
2.2325400171820884
],
[
0.7791538115928124,
0.4426818169367465,
-0.21290421694308193
],
[
0.3767212068369826,
-0.10366053522686755,
3.739266225673603
],
[
0.28678563426158143,
-0.8717652593685646,
-0.9274163330120583
],
[
-0.03617467479378157,
1.3751672769646854,
0.5992927184368663
],
[
0.1946743046676679,
0.47879460426643766,
-0.03575544210022459
],
[
1.089824763966423,
0.8046167734747969,
-0.19592971476342314
]
] |
[] | null | null | null | null | null | null | 4.732453
| 2.343653
| null |
CO_1005922880957471725904250
|
10059228809574717259042507168171224430263331615907275201764134270405896721391971872161776332552674303522214101497601236706516885827260089434975465623394792
|
12294411337937212643293357566521803532559910363980994618360579526644009990709374540806528661114117731553093303255015654962784449298793601858138077507101120
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.421326101312,
-0.486849500726,
0.897809877517
],
[
0.626541916923,
0.492577516319,
0.324050867533
],
[
0.753854919139,
0.62829351868,
-1.278011160347
],
[
-0.055335094943,
0.000498507756,
-1.95509717213
],
[
-0.821325108273,
-0.594058502591,
2.00529789679
],
[
-1.097905113086,
-0.880795507581,
0.122639864027
],
[
0.521464915094,
1.434440532709,
0.811311876012
],
[
1.586746933633,
0.040542508452,
0.670429873561
],
[
1.483435931835,
1.276854529967,
-1.732530168257
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_947"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1010421477814657696646726
|
1010421477814657696646726597591533836901355136873916467316128590951177753915007471300910674025403398261121770025300423321712125259632465426811112988604616
| 2025-04-16T18:49:27
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.847941
|
[
[
-0.06014095660611053,
-1.5456169995074351,
1.4910751647916813
],
[
-2.7160478519049365,
1.6573734318960391,
1.2402813065095173
],
[
0.3751841153953807,
1.7526920199569798,
-0.5398202705954622
],
[
1.2135288617783637,
0.6491354228580892,
0.8002928634590502
],
[
-1.0199891046235001,
0.9909997829361269,
-1.5886781429577674
],
[
0.9891058625570387,
0.08903889594724053,
-0.0573725780373711
],
[
0.916336040548225,
-1.638335906726723,
-1.1643372474979363
],
[
1.6670252746894327,
-0.1362870171329443,
-0.1675721756333149
],
[
-1.3650033031949675,
-1.8189995569999722,
-0.01386729099762195
]
] |
[] | null | null | null | null | null | null | 3.414982
| 2.03539
| null |
CO_9100853552507607132778780
|
9100853552507607132778780330597331905281604650486544896561686320864723387195527115428823520469349903267418180158187938381225131590038050575903473741066508
|
12734974481592432948812855564509760671902732917638597398945070200250449741930114729048595937709390269961384929351987347764607605119048814618156693683591054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.431454621191,
-0.322390035649,
1.041141349703
],
[
0.256543390782,
0.753533983074,
0.228672335564
],
[
0.392186393142,
0.5998809804,
-1.27771169065
],
[
-0.338181619568,
-0.083926031499,
-1.98970170304
],
[
0.155206389018,
-0.922516046093,
1.963360365752
],
[
-1.548923640638,
-0.513239038971,
0.849492346368
],
[
-0.428814621145,
1.71694499984,
0.478668339915
],
[
1.088212405255,
1.067260988534,
0.831934346063
],
[
1.206417407312,
1.425761994773,
-1.647998697094
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_948"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1010641067868370992912020
|
10106410678683709929120206921360219374031800716484695169254787870192930799881196708995873290383420665300042951141065978219000495337959025035885429396518769
| 2025-04-17T18:16:17
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.997885
|
[
[
0.056691411819734874,
2.1459235931626943,
-2.3914229703491756
],
[
-2.6410501695758426,
-0.5908231823493554,
1.1102434848053448
],
[
2.2459297771943563,
-1.9316767073816998,
-0.04473129994127269
],
[
-0.34910451639477447,
0.1676551269575852,
-0.03975328522939689
],
[
-0.6407804455758425,
0.1418773101579205,
1.8571426355273617
],
[
0.5417841831488974,
-0.7249047102219672,
-0.39745991981963563
],
[
0.43519612423561677,
0.021049053801191046,
-0.18806051993995132
],
[
0.7978286768649475,
-0.1484857046780004,
-0.41780690263927306
],
[
-0.4464947629389394,
0.9193838371953911,
0.5118494794903068
]
] |
[] | null | null | null | null | null | null | 3.213581
| 1.664369
| null |
CO_5373320199632112558156575
|
5373320199632112558156575851131017958801767291033442588605241700545408752542634781628513693835259130147544787824982098665501832822233182035127621655087470
|
9070290074898355282820437879554350870244383173075814399727034484329926737795322988338478251239589293804573504987364978243296839674694176196278607685582223
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.58808494008,
-0.808186179528,
0.869833271121
],
[
0.94946494637,
0.381826841181,
-0.177572747107
],
[
-0.465578078255,
0.82310184886,
-0.840979758651
],
[
-0.945677086611,
0.110723836463,
-1.700306773605
],
[
-0.02738607063,
-0.483419173877,
1.842723288052
],
[
0.72941894254,
-1.859526197824,
0.611625266627
],
[
1.307821952606,
1.213602855656,
0.448311263785
],
[
1.559116956979,
0.077290835881,
-1.014091761664
],
[
-0.91692408611,
1.759632865158,
-0.535323753332
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_933"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1011706090923998319948911
|
10117060909239983199489115949600317312685481452128439026119271589469815400356561935045289339183643736393086650956737347162903565956246538750620771193108813
| 2025-04-16T18:30:27
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.80072
|
[
[
1.8519730266922807,
-0.051393598335941766,
0.09260498269209841
],
[
-2.826694395054759,
0.8110746813411259,
-0.20328120613085598
],
[
1.8093130366202272,
1.9198462673215495,
-1.8672634371221828
],
[
-0.7254698687587974,
0.18067169116004458,
-0.3848315232780799
],
[
0.5323406717020306,
1.6450900332557403,
-0.3454999446991889
],
[
0.26051832584059476,
-2.2709206560069664,
0.9372753836631965
],
[
-0.11213897571963768,
-1.2590425289270226,
-0.1085082820748388
],
[
-0.4738905938217678,
-0.3406197293697397,
1.6380038119628433
],
[
-0.3159517714387196,
-0.634706857820916,
0.241500379838641
]
] |
[] | null | null | null | null | null | null | 3.232042
| 1.873998
| null |
CO_2605614187770737392044298
|
2605614187770737392044298121691164769709399818900147837345965098072682114365816378636951855680276816479505170827039332780871565280635422806954454718287299
|
8512594647497112789468231847179066174616878567153424031623445320371234517432173544966562395572530564042058529738382210915266494837067918014439304989244721
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.666253381246,
-0.680207240053,
0.799146412547
],
[
-0.740544643235,
-0.581895238343,
0.503874407409
],
[
-1.096931649437,
0.492199780349,
-0.440906609032
],
[
-0.436598637946,
0.547263781307,
-1.473975627011
],
[
1.519087396088,
0.160064774569,
0.674763410383
],
[
0.998738387032,
-1.614282256308,
1.166247418935
],
[
-1.164034650605,
-1.469744253793,
0.069737399854
],
[
-1.312985653197,
-0.345033234221,
1.376507422595
],
[
-1.756049660907,
1.370341795631,
-0.193460604726
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_174"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4445457457147607259726297
|
4445457457147607259726297655559297191950973543874959785317768581116070437075075119213521601823549349460744667775069595621922580683769338234714639980101503
| 2025-04-16T17:54:52
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.632437
|
[
[
-1.8167402651501543,
-1.341816220025819,
-2.052247776637156
],
[
1.9877102404401814,
-0.17471613113544676,
-2.9486995530587428
],
[
-2.8288365922202874,
3.1534454053119427,
1.8934283770767841
],
[
-0.4685286007265785,
-0.4624982229678532,
-0.647958645569024
],
[
-0.06428105629290164,
0.1210840742333433,
1.3054652537423956
],
[
1.3910188066030393,
0.8699943716226348,
1.5245805795721805
],
[
-0.7162855087585428,
0.26307187339528343,
1.207979256950802
],
[
-0.6188252401324154,
-1.167066205963063,
0.092611872494887
],
[
3.1347686637729484,
-1.2615003790093942,
-0.3751596738231898
]
] |
[] | null | null | null | null | null | null | 4.640216
| 2.431244
| null |
CO_1241870677777356437863258
|
124187067777735643786325808146861296690669334275082429429122789775263074913861099122949869930976533573300170971523689406071637652812279986857327387308740
|
10839005053312048967856892241086782501278147380867277614659045813349140512071966164949710355731537363382183978686525720083454692393723184206167935409709510
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.695526675932,
0.826397752252,
1.095967545046
],
[
-0.66531734775,
0.290845742932,
0.569369535882
],
[
-0.395713343059,
-0.824273276474,
-0.604024484538
],
[
-1.270906358289,
-1.267973284195,
-1.296383496587
],
[
1.624528692098,
0.987582755057,
0.314378531444
],
[
0.509460672694,
1.078323756636,
2.129829563037
],
[
-1.313636359033,
-0.274177266901,
1.214971547117
],
[
-1.047255354397,
1.288235760289,
0.182574529151
],
[
0.591181674116,
-1.130727281807,
-0.579111484104
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_462"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4451367568254517690384406
|
4451367568254517690384406806009463885575678320944754450699300142643784286981820905391509856258583019929188562389043886808338187101325603952433633179889116
| 2025-04-16T16:57:01
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.03379
|
[
[
-0.07648374683519575,
2.6539055073055806,
-4.020133316047391
],
[
-0.3462568326116038,
-1.2735252467092801,
1.3454979841314925
],
[
1.3965380410052046,
0.14512561997903983,
-1.4369821848361692
],
[
-0.31491146106320533,
-0.015060295590123438,
0.7881425998067141
],
[
0.4744649181729961,
-1.2123650714399488,
2.3341820183520188
],
[
0.0032929136567030498,
-1.0478324576813263,
0.3655531721757852
],
[
-0.06372411243596128,
0.34702022831077745,
-0.47558541172139207
],
[
-0.7293438226736064,
0.0750558933645945,
0.2919833301620113
],
[
-0.34357650847175036,
0.32767591182386985,
0.807342542204018
]
] |
[] | null | null | null | null | null | null | 4.817731
| 1.740088
| null |
CO_4191464619750723684968262
|
4191464619750723684968262701363771055405608732043763111209641828227437992394949849628659635382345418682215684561663707548327589498970720673511502198989949
|
7099506520287893247846157661414468461531733693846873604892287468273973854229736782821115932333948902841915940103608035485875399591758871377264867033573150
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.357541797828,
0.344232345971,
1.218085908213
],
[
-0.543879801071,
-0.468853668179,
-0.108121114866
],
[
0.220845212237,
-0.36722266641,
-1.405073137436
],
[
0.685545220324,
0.628109350911,
-1.943416146804
],
[
-0.033271792186,
-0.153233662686,
2.238907925978
],
[
-0.497934800272,
1.490835365924,
1.075573905733
],
[
-0.506068800413,
-1.527684686605,
0.264361891616
],
[
-1.551359818604,
-0.301923665274,
-0.510342121865
],
[
0.306817213733,
-1.341546683366,
-2.005458147884
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_583"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4475731969853153888277882
|
4475731969853153888277882190711251870863366739967424756268621444507184996058375851155031347562797545960677821042733953521443853395050296098732399617018188
| 2025-04-16T17:19:41
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.054361
|
[
[
1.2940421900053964,
-0.10325705280493508,
-2.476537061037771
],
[
0.5989904310950238,
0.2954944405201269,
-1.8958982095321617
],
[
0.7565447060276228,
-2.2072040744350554,
2.409600704348194
],
[
0.2407400969479732,
-0.7771896147113553,
-1.0855162696371035
],
[
-1.2410082779552185,
0.6612238699613453,
2.300159963121008
],
[
0.07491506204426769,
-0.2630297819032038,
-0.13266666238043348
],
[
-0.4099632809446658,
0.2704756989493266,
0.3978610414916861
],
[
-0.08016533308811417,
-0.47520474265310253,
0.5856430796367712
],
[
-1.234096427075067,
2.5986909977746895,
-0.10264522382569244
]
] |
[] | null | null | null | null | null | null | 3.354144
| 1.865119
| null |
CO_8468019534619975019971191
|
8468019534619975019971191070429239049884741807479319032056789315189191688904544624917093709345917749912760272490268240973301837347091625126232951161929656
|
3723772966706273941885272795440397337387186910975363727347493123386747003029433117452955440002962854428805724619283709968469000550206936225581843290398052
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.510354104694,
-0.63570586663,
0.946218717259
],
[
0.614858914887,
0.228639148412,
0.373134707286
],
[
0.362594910497,
0.756802157603,
-1.127634318831
],
[
0.700976916385,
0.079450145815,
-2.060573335066
],
[
-1.159306115988,
-0.394809862438,
1.908545734006
],
[
-0.730586108527,
-1.523333882077,
0.306556706127
],
[
0.985217921332,
1.039180162517,
1.009733718364
],
[
1.493895930184,
-0.384211862254,
0.094161702431
],
[
-0.036187096443,
1.709113174175,
-1.28043032149
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_707"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4478214667213637176425156
|
4478214667213637176425156408695727620014443513260143224939749407419450363124866273402189589555376271965926045369422935338301742557827208431258129227009168
| 2025-04-16T20:28:34
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.9221
|
[
[
-3.3990978413109527,
-1.5682754409938875,
-0.45567827838272507
],
[
-1.9282815411892473,
1.4050668571974334,
0.4934456907404959
],
[
-0.15253265315186817,
-0.640766101784974,
-0.49859932217040803
],
[
0.23392318731903794,
0.4828633734382237,
-0.23697924967406586
],
[
0.9052591248714462,
1.7097573938409916,
-0.43701806825941053
],
[
2.5548553024632454,
0.24610415531394345,
1.2174039319363337
],
[
1.081212468235981,
-1.1483968403028597,
-0.09375587539166086
],
[
0.6871380820401403,
-1.005948355961086,
-0.6480127117772663
],
[
0.017523046206946412,
0.5195955158321366,
0.6591937427417105
]
] |
[] | null | null | null | null | null | null | 3.771074
| 1.804856
| null |
CO_1239870190819815703557358
|
12398701908198157035573581723100621687616940552443639983673839752245324005826646507639795459279281608221108598745068306639304402715017281332621694915245194
|
5637886406019865057623456857032857986375935543051891643197648212719998538756650614091795303701697354959766722677842777332954338142324003204416705210640035
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.350290291853,
-0.353442420979,
1.213707844755
],
[
-0.51813272326,
0.54868959472,
0.317446829158
],
[
-0.225529718168,
0.267866589833,
-1.149423196369
],
[
0.304319291053,
1.05554060354,
-1.900406209438
],
[
0.076356287086,
-1.511445441131,
1.551735850637
],
[
1.155461305865,
0.279022590027,
1.4691238492
],
[
-1.656324743067,
0.56535659501,
0.475982831917
],
[
-0.351203720355,
1.644205613784,
0.595434833995
],
[
-0.505715723044,
-0.767260428181,
-1.552101203377
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_394"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1050524857078862179047730
|
10505248570788621790477308097690958127609403707828015181827290920487170778241590530184663930297926892109054591720295377125439541707160869169691721386756128
| 2025-04-16T20:29:09
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.586428
|
[
[
5.207760710815804,
0.5257360427167487,
3.3874613483129306
],
[
-2.8776553615145293,
0.06412311056363736,
-1.8930651557692237
],
[
3.3176842000067928,
1.2533901558369391,
0.27063319467666574
],
[
-0.6055684982011743,
0.39906109575407905,
-0.7629804128758437
],
[
-2.006335166910888,
-0.15697111318562065,
-1.4116603805348849
],
[
-2.5175956889464595,
-1.2410905128838943,
-0.8915482048276765
],
[
0.7807608713648787,
0.3659748881788441,
0.5608032764834724
],
[
0.8645307514311261,
-0.4766884202016194,
0.493566874393657
],
[
-2.1635797873587257,
-0.7335361297222248,
0.24679206200175055
]
] |
[] | null | null | null | null | null | null | 6.234747
| 2.680316
| null |
CO_5837001606879496197454728
|
5837001606879496197454728994718463074260416772232688180382959270237769017632801521493510693987520377907150421667187543862303246640345134842719412588552461
|
12337602486287208832902980393072717751779591967355407222504215136205480439228275771520537579624935739498488966701147202872008021974275694776535467221735443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.307440671207,
-0.697705095831,
0.659730583896
],
[
0.89279034968,
0.120070918401,
0.128133574644
],
[
0.36930534057,
0.882339931666,
-1.098195446696
],
[
-0.743531678796,
0.766850929656,
-1.535775454311
],
[
-0.182022669024,
-1.038582101763,
1.848847604589
],
[
-0.869898680995,
-1.017476101395,
-0.165463430465
],
[
1.328300357259,
0.753764929429,
0.877398587684
],
[
1.554512361195,
-0.565261093526,
-0.408881434701
],
[
1.309391356929,
1.513463942649,
-1.576674455023
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_996"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4484265197952844637029869
|
4484265197952844637029869594774835223308042444227183875631654156828452045590864921576599107507492066776533005975929993665319049833836212231299821279130452
| 2025-04-16T17:12:08
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.970296
|
[
[
1.5547003205947036,
-2.7477212466687435,
2.0934199117022927
],
[
0.12091828643627972,
1.0173518722882509,
-1.807628446872461
],
[
-2.3029412314149544,
2.8009599707289623,
-0.4751725402569752
],
[
1.5390229589016173,
-1.7007155913759822,
0.2452015563073584
],
[
-0.478744447735405,
-0.3751352006475869,
-1.4176921382068706
],
[
-0.6622016931785646,
1.8499656335351116,
0.16361465153240304
],
[
0.39432005135774556,
-0.2745302882569208,
0.645040488211715
],
[
-0.2325882903020248,
-0.22622245748789707,
-0.27152103709516695
],
[
0.06751543738141536,
-0.34395131872823154,
0.8247398915323177
]
] |
[] | null | null | null | null | null | null | 3.78807
| 1.94085
| null |
CO_1074156674693207908979110
|
10741566746932079089791102032617659561750912119638606008176535457214633173468059279125925953521359592883538360300825216916095147054954639722113159821885831
|
8048781710490584269592471153223671894019195259967279325838506548506139595402132513184230903952017783984284081321073488186084616933262986806012391106096207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.474463774644,
0.18718813562,
0.940264834156
],
[
-0.867651248712,
0.046688133175,
0.284608822746
],
[
-0.611094244247,
-0.237320871767,
-1.245236203876
],
[
0.146031768928,
-0.980748884705,
-1.786999213305
],
[
0.796834780254,
0.986407149529,
1.818467849439
],
[
1.160447786581,
-0.76558888096,
0.685029829714
],
[
-1.563243260817,
-0.747936880653,
0.59682882818
],
[
-1.372820257503,
1.026589150228,
0.41124782495
],
[
-1.230550255027,
0.438150139987,
-1.950083216143
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_989"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4528465614249355859447361
|
4528465614249355859447361484380074218734423933662896763029032625069167045711166725952285102085769393131097145090584017960776171991708305507077074557670950
| 2025-04-16T21:23:51
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.920939
|
[
[
-0.8702491587138576,
-0.5083813579045084,
-0.24193570535409473
],
[
-1.5608740641140029,
1.5470684424911614,
-0.31614404028214343
],
[
2.3389147621996442,
-3.1804451373083866,
-1.835732897017132
],
[
-0.4244475773564068,
0.11506590341175815,
-0.6309255716123072
],
[
0.24791169876343924,
0.5314486359463221,
-0.3412434891801081
],
[
0.7985987795809674,
0.10038760680302881,
0.6980987651122732
],
[
0.3702787130641008,
0.2234944009793061,
-0.18585146915389292
],
[
-0.2341939316714589,
-1.099046337329324,
-0.32807345968856944
],
[
-0.6659384878850433,
2.2704071286733227,
3.181808592153282
]
] |
[] | null | null | null | null | null | null | 4.353811
| 1.747787
| null |
CO_4313582796771008141559548
|
4313582796771008141559548948314867100164842331127405939522552237472007635373469469855536430312875463890849243448109922970336529251125478331586639174726106
|
13043868783189440981950067078175714929463212517117789932097875694427841873661042470532802211805836196740008306030930995168021073379399529478568772509923702
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.444139090992,
-0.084430725834,
0.502887857775
],
[
0.402599072867,
-0.037350725014,
-0.600482161426
],
[
-1.086175953041,
0.504646284418,
-0.382397157631
],
[
-1.99405096884,
0.234329279714,
-1.128061170608
],
[
1.2779470881,
-0.576633734399,
1.608044877007
],
[
2.396893107573,
0.2737942804,
0.063121850122
],
[
0.765776079187,
0.60935228624,
-1.412769175562
],
[
0.351208071972,
-1.01108774196,
-1.056663169365
],
[
-1.204672955103,
1.00185529307,
0.503796857791
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_641"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1052113051032696624877043
|
10521130510326966248770433295380234733711015025171404719502934271293205704737631946990296090655576055198103246119877842250184880375436454251730108442691443
| 2025-04-16T20:04:51
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.218912
|
[
[
1.5265521951897798,
0.19764366856037166,
1.0087498071762606
],
[
1.09299184369353,
0.5889668081195413,
0.8121445167633843
],
[
-2.6619356479222342,
-0.19610356708557533,
-0.8430551714319517
],
[
0.6638781687094047,
1.0246035819936088,
0.2340411136615332
],
[
0.2857755188225724,
-0.30569234002303186,
-0.321718227484144
],
[
-1.7203243452001034,
-0.2584269618276598,
-1.0994110221065287
],
[
-0.3556043767494612,
0.07244119308685429,
-0.24762506564962336
],
[
-0.034427827487858206,
-0.11577316239040271,
0.409723436310787
],
[
1.2030942365138184,
-1.0076577401602547,
0.0471510212923349
]
] |
[] | null | null | null | null | null | null | 2.799125
| 1.376502
| null |
CO_6115168122734548803609551
|
611516812273454880360955168759718965306948901948463267614078530571314508499707456652550127322094283811096609344164065954030053517203686519972530211783396
|
8439898219947976297074595199083546479638762960882027433651658334098239719299921924829179935169225349133940063430246072669831947940445560431052862968517954
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.981964173139,
0.557803040871,
0.855915289728
],
[
0.804695170053,
0.010945031354,
-0.584990735347
],
[
-0.647435855217,
-0.229949972838,
-0.80407973916
],
[
-1.121744863471,
-1.350209992333,
-1.010182742746
],
[
0.056106157027,
1.019595048907,
1.503007300989
],
[
2.089850192418,
0.598032041571,
1.330593297989
],
[
1.245759177729,
0.819406045423,
-1.203651746113
],
[
1.391414180264,
-0.891043984342,
-0.830751739624
],
[
-1.379102867949,
0.686694043114,
-0.769485738558
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_833"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1052793797819187043129051
|
10527937978191870431290513163599775126662878493585681598244173683767808874654525801658596782300464087936886515507510946141098465670957390271203504940344871
| 2025-04-16T16:30:05
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.812711
|
[
[
-1.8591329768144367,
-0.025356023869249147,
0.07643919659699402
],
[
-0.772986325756502,
0.08300797476383197,
1.9838589309677213
],
[
-0.04750224249821262,
-0.15974879246143295,
2.1578288013679074
],
[
0.29208537570823023,
-0.05720441767123537,
-0.9625647420421376
],
[
0.25941392752925924,
0.7356587623144069,
-0.4394912867515795
],
[
0.9200148915892582,
0.5195144577326923,
-0.8964114503531646
],
[
1.9133731536874385,
-0.8507989848456892,
-1.811446198598826
],
[
-0.7525282313197573,
-0.6616151065971043,
-0.065083043520886
],
[
0.04726216250873871,
0.41654051670097203,
-0.043129480427587796
]
] |
[] | null | null | null | null | null | null | 2.768789
| 1.51541
| null |
CO_9675003445897040687050687
|
9675003445897040687050687838239146368669181939531728740147733487971093652538633941837804466993389235755057991510584074374616639344284768475737646450325877
|
6432354448788652199295998253699176276676693280587392231016165028742777195530057034166176645515555020271984288059029045662411721742619452187303864918538845
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.132062655054,
-1.251631065114,
0.772551114758
],
[
0.118905349314,
-0.475973051616,
-0.589869908951
],
[
0.446977355023,
1.002356974111,
-0.421296906018
],
[
0.794701361074,
1.833633988577,
-1.218132919885
],
[
-1.168221673085,
-1.145221063262,
1.424109126097
],
[
0.512782356168,
-2.078197079498,
1.176880121794
],
[
0.811520361367,
-1.099953062475,
-1.054497917037
],
[
-0.78234966637,
-0.389236050106,
-1.197879919532
],
[
0.220664351085,
1.277166978893,
0.647662112585
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_416"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4545068710755276208375358
|
454506871075527620837535851613632758625799666135830393654233363947037049717570272911657156814161915956947617983420941704884162266166796961916870176085491
| 2025-04-16T17:26:14
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.792496
|
[
[
-1.557845836562279,
-2.2465757574473497,
0.5123241355406865
],
[
-0.8238348058246374,
1.9574505052539326,
4.573373853463443
],
[
2.3090658374722817,
-2.0983414636388122,
-3.035980134488532
],
[
-1.0631254669915744,
0.036179782060830834,
-1.047460082378558
],
[
0.5554156170422062,
1.503594273259221,
-0.930959639599709
],
[
0.012688468170654775,
0.2153192228581561,
0.05788871750941532
],
[
0.5576495494845332,
0.05557735611951674,
-0.30923357070273033
],
[
-0.6268967385792685,
0.309920505957899,
-1.0631236594814502
],
[
0.6368843769742214,
0.26687623287638,
1.2431692693414127
]
] |
[] | null | null | null | null | null | null | 5.042426
| 2.120197
| null |
CO_5293369419674907858759352
|
5293369419674907858759352722810086942508538199809237619692373781527937240657903148372413859007022960261144929476545647496559440862555616399380153172493652
|
6925547454788767781518762554177918330281871619673950900800548069020348064725034208577060399908527531157343029438819560871697540983700628385570307113313378
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.987075675567,
0.058427849832,
0.903910339815
],
[
-0.020866658752,
0.837947863398,
0.02784332457
],
[
0.293846346724,
0.284225853762,
-1.242717697541
],
[
1.447622366803,
-0.160623153979,
-1.340163699237
],
[
-0.777451671919,
-0.932340167409,
1.614226352176
],
[
-2.053162694119,
0.394040855673,
0.8110803382
],
[
-0.544987667874,
1.821643880516,
-0.003227675971
],
[
0.911277357469,
0.868705863933,
0.682702335966
],
[
-0.446603666161,
0.204509852375,
-2.137532713113
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_893"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1053881080736075664302192
|
10538810807360756643021922113462172089675120753794986173876264076589180394651682801124979119536813920342994415638525637625913103192809683809777517342469375
| 2025-04-16T21:21:36
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.576459
|
[
[
1.6426040246790579,
-0.05570723980915986,
4.715611783479168
],
[
0.49954666792171304,
-0.11106196400829409,
-0.3842683537013117
],
[
1.7299925912996894,
-1.5012917269628272,
2.114687059943363
],
[
1.4637893134040356,
0.5433947712502539,
-3.635542551949669
],
[
-0.48298926004020215,
-0.10083940515216375,
-1.1904362672377966
],
[
-1.2231617775139627,
-0.18323787638335445,
-1.4658480385339476
],
[
-0.7575520476626024,
-0.32340159317747813,
-0.20506530652211585
],
[
-0.9889785995875523,
0.7263742436207079,
0.3645057937336354
],
[
-1.8832496516008261,
1.0057712306036202,
-0.3136471105907994
]
] |
[] | null | null | null | null | null | null | 4.993821
| 2.244586
| null |
CO_1745470080376165004054898
|
1745470080376165004054898442018222302922979587517490041005121677732374176301317487412415860357720301299274646840995656778468481663047676824777017476112722
|
6227184005381305444340293051574440803029277736000681303641218253619043704016691125358336118431181226300165139193638857788589802013682608488576185093804545
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.446228348182,
-0.485881316437,
1.22761085536
],
[
0.61928467036,
-0.088511309523,
0.298739839196
],
[
0.25610066404,
0.493575700607,
-1.046995184223
],
[
1.167662679903,
0.30523669733,
-1.795103197242
],
[
-1.624471368686,
-0.23201531202,
1.319098856952
],
[
0.144098662091,
-0.854267322849,
2.232455872847
],
[
1.308096682347,
0.629183702967,
0.845145848704
],
[
1.335532682825,
-0.952725324562,
0.069530835207
],
[
-0.647741351689,
0.978005709037,
-1.30020218863
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_616"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1053354390669027272070154
|
1053354390669027272070154516639086334738133572104134394667547094717001618514375497734273402317406408125338284387567610493595239568281985135104132214503163
| 2025-04-16T20:42:26
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.10338
|
[
[
-1.1641703599018138,
2.2517135479578347,
0.046965010645807555
],
[
0.2835831886615745,
-2.3685935250622956,
-0.18550811416810264
],
[
0.6675044892115122,
0.16744435294920273,
-1.1409299173104885
],
[
-1.7636423895737312,
0.4544311877463296,
0.7934284943299145
],
[
1.1679691468004665,
-0.722932958478418,
0.05582221994196556
],
[
0.2978905323784418,
-0.449711205565766,
0.26248233120015063
],
[
-0.6405867429135006,
0.8384151179525636,
0.11624096486631759
],
[
0.1001248619189164,
0.044582793717213846,
0.06559452392919315
],
[
1.0513276827209834,
-0.21534804147849643,
-0.0140953899501814
]
] |
[] | null | null | null | null | null | null | 2.535293
| 1.387124
| null |
CO_4793928513752432852875506
|
4793928513752432852875506542370539757829229939819373267665525113607773098841405572775350171458696276179291945159817751291309472360093585933122885101506318
|
11731920112623917236484521510692293413606356555434154145461526190824429411914651828678231618094057539321614550202603129364653418339827646056442247265356040
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.155043835384,
0.128544130896,
1.306640493509
],
[
-0.97722118432,
-0.245469875613,
0.380847477398
],
[
-0.821558181611,
0.205071132228,
-1.060033547677
],
[
0.229090836673,
0.077777130012,
-1.698966558795
],
[
1.306240855418,
-0.149224873938,
1.12507949035
],
[
-0.175842170374,
0.896248144256,
2.073325506851
],
[
-0.818852181564,
-1.376050895287,
0.279084475627
],
[
-1.983474201831,
-0.035298871956,
0.77971748434
],
[
-1.816982198934,
0.599497139092,
-1.495115555248
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_523"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1053695558897737897738875
|
10536955588977378977388757414808188838069208809371457204868303462648043848021465691154806988392302912020230919773974900040303773572815123730760286148168938
| 2025-04-16T19:02:16
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.389153
|
[
[
-1.2345234055873664,
-0.9611223949341854,
-2.612265928193609
],
[
-1.3046861614203227,
4.096600694314468,
3.264589796747113
],
[
-4.917246729981886,
1.4391676540228346,
-0.6320718980542532
],
[
0.32069277477627156,
-3.249808168769773,
-0.8221653674764745
],
[
1.5632320269326896,
-0.6749378117032536,
1.2233910129563828
],
[
-0.8868276601062749,
0.8408276627061784,
0.3773063057452105
],
[
0.38081115456626624,
-0.3921250900963086,
-0.8436657877648173
],
[
3.9389254543832677,
-1.0939942141874097,
-0.4912579651209401
],
[
2.139622891813882,
-0.004607469118703952,
0.5361403912356314
]
] |
[] | null | null | null | null | null | null | 5.398323
| 3.07525
| null |
CO_8417215823159686511834346
|
8417215823159686511834346861207754762323391992826892047213040923215793318960152552114486954127531200260279356958954136415859967747326794799802054286621261
|
10082701446993451971336765964768706391381929756394991775196946396778335627315129244354423583786500899550016058511798086916727240268390054900430421665785159
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.038916082189,
0.429380264576,
1.168862808909
],
[
0.361454087802,
0.752761270204,
-0.340807217362
],
[
-0.485362926934,
0.187932260375,
-1.360838235114
],
[
-0.621069929296,
-0.995948760228,
-1.375528235369
],
[
0.72965109421,
-0.265013747508,
1.846834820708
],
[
-0.958665935171,
0.706733269403,
1.504135814744
],
[
0.356194087711,
1.874971289733,
-0.257043215905
],
[
1.278820103767,
0.34686726314,
-0.474606219691
],
[
-1.387615942635,
0.770584270514,
-1.908712244648
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_347"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4561783116301327748604291
|
4561783116301327748604291836108502557566785042911457972106782346117135967388699053330642117370022081629743563222773830815806575325370304851234360449550201
| 2025-04-16T18:27:49
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.106682
|
[
[
-2.0179718106289624,
0.4243351355179196,
0.5847303200017451
],
[
-0.3187528696719529,
0.8210227168978236,
1.361185447819678
],
[
0.9430704085848532,
-0.6080151544545067,
-1.810225460590941
],
[
-0.5432582985298592,
0.7302959399762615,
0.03102430422028793
],
[
0.6571533519641203,
-0.0459689910521284,
0.04835199061507194
],
[
1.43679107005721,
-0.7311102901543306,
-0.5924384760202823
],
[
-0.5165987071686203,
-0.17518695988302543,
-0.19564718896388053
],
[
0.15124913291767825,
-0.7297997670319321,
0.8374919353550009
],
[
0.2083201365144784,
0.31442734587760107,
-0.26447162371613897
]
] |
[] | null | null | null | null | null | null | 2.143404
| 1.260502
| null |
CO_6052911311190146014715117
|
6052911311190146014715117263613857339830786590688010114294090749836980150213693506512446430563307524042078576956505666288472881926844621310627104860927923
|
5558240669536293650136223513706459112262318168047214141828161346421324898481486537531168332309664018348639865707443712628772095704509378487895017164815973
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.179328986807,
0.232408778824,
1.087058623075
],
[
0.261490020865,
-0.854834240097,
0.100960605914
],
[
0.172260019312,
-0.376052231765,
-1.29336741835
],
[
-0.769177997071,
0.190101778087,
-1.796065427099
],
[
0.551319025909,
0.750210787834,
1.902404637264
],
[
-1.309919006481,
0.577714784833,
1.099678623294
],
[
1.275339038508,
-1.209183246264,
0.390988610961
],
[
-0.534243992983,
-1.608733253216,
0.001567604185
],
[
0.997056033665,
-0.794538239048,
-1.925552429352
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_188"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4558882200123219753870289
|
4558882200123219753870289766103548787050447907254878527213119664928314305836015969879845107267266135885589203796519907946556006406950558621131545263286516
| 2025-04-16T16:43:24
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.570923
|
[
[
-2.076777122887121,
-1.6092662550004437,
0.2549134971431435
],
[
2.0802672349042717,
-3.249000067949869,
-0.061060310821713044
],
[
-1.5929672202991747,
-2.9818927641146282,
-2.326903700158923
],
[
1.653600244282568,
4.87426398023135,
-1.3588626332984894
],
[
-0.04682006070592535,
0.44051978602924563,
0.8870594800919147
],
[
0.3822282505919503,
1.2220955440081445,
0.03144936658883484
],
[
0.16470956825206576,
0.4807777930055372,
-0.42015514409136934
],
[
-1.0533696150775065,
0.15766339913128183,
1.6515743559296308
],
[
0.4891284377413523,
0.6648392422674746,
1.341987295871802
]
] |
[] | null | null | null | null | null | null | 5.323472
| 2.488682
| null |
CO_1236403919491811456547170
|
12364039194918114565471700053692150893140037120641977365436532632650437679580055031124783036512206372778567586907916376287256984969254678347518060371721971
|
8551622568425442373159940619279845871288443861431123555634922008281045288564012171474106074114404365559627453995910168028573028802981672498983885736404119
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.344078553804,
0.158224381746,
1.084732584756
],
[
0.269806456879,
-0.597857631412,
-0.01713843442
],
[
0.313471457639,
-0.079142622385,
-1.36466445787
],
[
0.705042464453,
0.98079439606,
-1.650031462836
],
[
-0.939512564166,
-0.465484629108,
1.944530599718
],
[
-0.361585554109,
1.237333400525,
1.021864583662
],
[
1.309144474966,
-0.78794063472,
0.355102572058
],
[
0.01416645243,
-1.655795649822,
-0.280399439001
],
[
-0.088620549358,
-0.794961634842,
-2.233317472986
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_398"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4569431841323828663122621
|
4569431841323828663122621161024092086697241542379284036388067688263866560586417613740993359569297749541810182289671771906137333827872336080363088887974758
| 2025-04-16T21:22:14
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.797743
|
[
[
-1.1280481737659933,
-0.7767699014402337,
1.4747190394090328
],
[
1.9605281098370004,
-1.5270897324905204,
-0.7099484261163821
],
[
-2.5400461416880002,
-0.0015537264034769383,
0.8495535157988144
],
[
0.15015555664556188,
-0.4690885010193747,
-0.7341133263362876
],
[
-0.39252831511741965,
0.020707459716918758,
-1.6263256936103632
],
[
0.7875482493180427,
2.142839135621799,
0.35474831334404394
],
[
0.06113362844678054,
-0.8858729939234297,
0.07600568064720968
],
[
0.017118272052962104,
0.9458028989763659,
-0.2710054181288798
],
[
1.0841401484492466,
0.5510257693398005,
0.5863658748573478
]
] |
[] | null | null | null | null | null | null | 2.678354
| 1.707601
| null |
CO_8972464041259601586661810
|
897246404125960158666181068632390413615131190310394443771242108181073250553186262984704875172449559952328948687396874371653817238816357661899134484874851
|
2800106479965334083362484362654047041160562161947152677988152514070964926318630650632098418939520488848423109311972873215674533029294505386516953401592700
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.954926863395,
-0.218395657992,
0.986598996107
],
[
0.228362850751,
-0.167987657115,
-0.347018027101
],
[
-0.729674165922,
0.892430361339,
-0.784894034721
],
[
-1.598258181037,
0.677814357604,
-1.610633049091
],
[
1.17188586717,
-1.157307674331,
1.755685009491
],
[
1.215860867935,
0.739360358675,
1.362533002649
],
[
1.062822865272,
0.189994349115,
-1.026954038933
],
[
-0.084116154687,
-1.220046675423,
-0.606050031609
],
[
-0.828852167647,
1.875183378441,
-0.301391026307
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_572"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1054635352396983541687151
|
10546353523969835416871516197112415717919351084038407127510896318741918983243290759467773942753847476055504201102413345371297641739797200067876522722578638
| 2025-04-16T16:46:57
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.711132
|
[
[
1.0374416375850914,
0.9088837108852847,
-0.10105354618391266
],
[
-0.748896304062384,
-0.4708576316150417,
1.7774636859283184
],
[
1.152012282393497,
0.26451722663092875,
-2.2465913173276184
],
[
-1.557167058021682,
0.9271279740945026,
1.4386785002241005
],
[
-0.5161305916903868,
0.4651856322350382,
0.24724758703665006
],
[
-1.864224546884391,
-0.6694751825744892,
-0.7891697284722862
],
[
0.6759192701361649,
-1.0337435101014616,
-0.24928051015701405
],
[
1.3674180316679792,
0.520321071752891,
-0.5159750033194546
],
[
0.45362740652316447,
-0.9119608042637624,
0.43867944758096644
]
] |
[] | null | null | null | null | null | null | 2.538558
| 1.667885
| null |
CO_1170195596557315105175663
|
11701955965573151051756635572894554646144813975958122545539484741433325132487488455175313426980061971710566348256212912646112864634440474838614817444718521
|
5435907051758836454965457072617387242189371806552416433611313229674230105150010459555754672507250687454968331558470173093660560446426029938223911904780938
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.527601633004,
0.00720818857,
1.116188478086
],
[
-0.829492390613,
-0.195691814961,
0.339338464567
],
[
-0.695395388279,
-0.182277814727,
-1.155575561448
],
[
0.159482626598,
-0.812128825688,
-1.809493572828
],
[
0.776127637329,
1.130946208126,
1.523142485168
],
[
1.460212649234,
-0.662429823083,
1.277377480891
],
[
-1.416820400833,
-1.071054830194,
0.668617470297
],
[
-1.631771404574,
0.511503197346,
0.719270471179
],
[
-1.385919400296,
0.576711198481,
-1.692135570786
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_719"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4570807955188722179277252
|
4570807955188722179277252933537701573037280904488935178448330255488536514858268425707495048254860328457633409153246591551466105542186853434949670040105154
| 2025-04-16T21:43:16
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.821928
|
[
[
-3.156753759835047,
4.395028541484974,
-2.0598019107866485
],
[
2.5781756543825294,
-0.3247681417660679,
-1.840039824176453
],
[
-2.296432839421215,
1.0571466893979178,
1.3991604270808673
],
[
0.9765771551797559,
-0.2295639797759914,
-0.45215884645840465
],
[
2.251877681174488,
-3.58060850716136,
2.497895232682227
],
[
-0.7564870518289758,
-0.5378125099136359,
0.06874706001870631
],
[
-0.0590940802215873,
-0.8171468160067337,
1.0373944704808045
],
[
-0.11096737969586325,
0.23678570888285552,
-0.0595568893055004
],
[
0.573103621289439,
-0.1990621849414602,
-0.5916396662979218
]
] |
[] | null | null | null | null | null | null | 5.790005
| 2.360495
| null |
CO_8076540996003055053943131
|
8076540996003055053943131061622720742165872297883422401372457782524552549698846425283213248042639279120808709869312584895194061636721832557448022076361806
|
5572841603358327499867157773152806831066193573056758268008147003462686228115788811488486425697239178679684783936325568733555264292110500013691773281398443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.165805907477,
0.022138063228,
0.619632259967
],
[
-0.437624120426,
0.147429065408,
0.546528258695
],
[
-0.731175125535,
0.127262065057,
-0.983169767925
],
[
-1.872973145405,
0.394302069705,
-1.350789774322
],
[
1.880675919917,
-0.686443949103,
1.197406270022
],
[
1.654148915975,
0.901069078524,
0.029260249693
],
[
-1.058947131239,
-0.677001948939,
0.859066264134
],
[
-0.741205125709,
1.084079081708,
1.027376267063
],
[
0.059395888223,
-0.205936940741,
-1.660234779707
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_6"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1055777638800731695681463
|
10557776388007316956814638370687118636854974851271877856569347118900760810321712919742149833759658229715424228654508810936318102113161204532054346488281678
| 2025-04-16T21:52:07
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.612757
|
[
[
0.37732161505918765,
-0.39005733866958436,
3.435785046825765
],
[
2.469439010712717,
0.1779424590555404,
-1.020522135327782
],
[
-2.0173689132904986,
-1.6690397602710279,
0.10535121749767022
],
[
1.9193162327758138,
0.3943108929431715,
-1.5996507695023998
],
[
-0.7511655014522124,
-0.2036675175147111,
-0.2899831867269611
],
[
-1.0196226603836418,
0.5534853135197704,
-1.9472896115074192
],
[
-0.03679171114324528,
-0.3159985069892987,
-0.686594081711248
],
[
-0.8203702185291323,
0.3289408061320941,
1.3870194688632453
],
[
-0.1207580269768746,
1.1240821482419627,
0.6158852485109017
]
] |
[] | null | null | null | null | null | null | 3.478381
| 2.010251
| null |
CO_7877284873328714208922320
|
7877284873328714208922320210650950440371462885584790225401074672790212982311909159550305396946611640499377859494054608449929175178956488916234832964413984
|
5902181654906776859048924899941894579196837334282397733731412906370187006253600099079166187376096482162292669869430640367876851154341567274524724415431935
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.405195524873,
-0.54101575987,
0.885192816973
],
[
-0.730099494883,
-0.159091753224,
-0.065290199567
],
[
-0.287243487177,
1.034117267541,
-0.922718214488
],
[
0.395976524713,
0.779025263102,
-1.871683231003
],
[
0.169695520775,
-1.058478768875,
1.978039835992
],
[
1.541143544642,
-0.379101757053,
0.858430816508
],
[
-0.689866494183,
-1.000114767859,
-0.76073321167
],
[
-1.74411151253,
-0.152844753115,
0.27013680627
],
[
-0.796056496031,
1.990194284179,
-0.831583212903
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_361"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4582018526072393680613540
|
4582018526072393680613540045244373225106440124665790593670008626140919743206995553597074682231066021284994933817974881315854060082109490218506526153752013
| 2025-04-16T21:52:07
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.960509
|
[
[
-2.2827423732659113,
-0.499771830633817,
2.297082775548932
],
[
0.9390441648226752,
-0.17485953749232386,
2.3079665100968985
],
[
-0.42512655399650245,
0.7737177070356966,
0.6023277840953393
],
[
0.09770787084650873,
-0.06233579047751331,
-0.7920245362319085
],
[
0.21986062212113924,
-0.85098102841494,
-2.73218340971294
],
[
1.5665241340083873,
0.6350546484368546,
-0.7777552727878317
],
[
-0.6061687501534156,
1.368538462523416,
0.20331796877221023
],
[
0.9724032449195302,
-1.101378354304326,
-1.2547287711634632
],
[
-0.48150243777140556,
-0.08798438582049624,
0.14599725045900414
]
] |
[] | null | null | null | null | null | null | 3.276778
| 1.814216
| null |
CO_7655018971997664363218931
|
765501897199766436321893104718560998628147339269615041171534690616392059516566681789521741217336997797673264715762480156749365335225016242560354676030793
|
11061286821458728853945135721601034556182083288764305703615735606555940455976773313974095742972673524405716492860945228368187761610664811277900260300351443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.789443755357,
0.29719307736,
0.993899389219
],
[
-0.267645263039,
-0.553469937444,
0.144297374434
],
[
-0.105556260218,
-0.37452693433,
-1.354463651648
],
[
-1.043924276548,
0.009612072355,
-2.021240663251
],
[
0.654183753003,
0.569281082095,
2.20929541037
],
[
1.575323769033,
0.727062084841,
0.413323379116
],
[
-0.029139258888,
-1.674637956955,
0.327823377628
],
[
-1.251808280166,
-0.17629293088,
0.628696382864
],
[
0.934963757889,
-0.55271293743,
-1.779355659042
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_535"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1054982165515484595692549
|
10549821655154845956925490388724207023632322200269890278286475059823333787681213937662491797601858222407964573220938441116468500660975767261804255317397279
| 2025-04-16T16:30:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.014459
|
[
[
1.1502455547369526,
1.7837944733745055,
-0.5467019640521372
],
[
1.2707376524381744,
0.01743238143822948,
1.6330286904799558
],
[
-2.2958423347862915,
1.1163657452720999,
0.24208909649072985
],
[
0.4608491043863218,
-0.7625213140849365,
-0.2643933966151587
],
[
0.004934159080887722,
-0.25991781967349276,
-0.22973296152278078
],
[
-0.02073571939351703,
0.03777263149579548,
-0.025736859176692987
],
[
-0.4414065521842085,
-1.1675166751185473,
-0.402766095054845
],
[
-1.047545216599955,
-0.450121782930148,
-0.43828429731111035
],
[
0.9187631723106491,
-0.31528659310930734,
0.032497674120223405
]
] |
[] | null | null | null | null | null | null | 2.564327
| 1.295199
| null |
CO_9681599662526076579759957
|
9681599662526076579759957215910721222902927918784046868360537433161669079661132372539124096780461808512939454590676376127884618577279768904306166115760824
|
8668457531667151620186697244759996700522018906111057694453380982437203449455360974623364448464145862888914362543993284172780542274203679214826737847879205
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.313848773507,
-0.677333868851,
0.91409280511
],
[
0.669875243611,
0.438244150563,
0.281257794097
],
[
0.748821244985,
0.568951152837,
-1.226745232146
],
[
-0.1295397703,
0.106906144797,
-1.941745244588
],
[
-0.897488783664,
-0.456784865013,
1.956356823248
],
[
-0.377362774613,
-1.642993885656,
0.358833795447
],
[
0.464537240038,
1.495286168958,
0.683280801093
],
[
1.73287326211,
0.333550148741,
0.717359801687
],
[
1.324408255002,
1.439383167985,
-1.617560238946
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_851"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4592442893750377007048349
|
4592442893750377007048349854911301566299079444565969723680419401977515179418360630216744006953630204245755142641618534457166066071527420219006218655502223
| 2025-04-16T20:58:52
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.604927
|
[
[
-1.7643698549064382,
-0.4328663303429096,
2.113856782052049
],
[
-1.7095678758827146,
1.9086119872643106,
0.3268003392410573
],
[
2.4849592309964965,
-1.6392885469503422,
-0.16021279081036205
],
[
1.4883014664164507,
1.23274931304895,
-1.1606025871786358
],
[
0.3706976114808229,
0.07269829709426542,
0.01430685311868233
],
[
0.9189606723681766,
0.3845958204395717,
-2.3794034784169398
],
[
1.210812446891076,
1.2814114468969695,
-0.8902580211020152
],
[
0.44351571185246724,
-1.7948924435589109,
0.5021233909076065
],
[
-3.443310126023024,
-1.013019598619745,
1.6333900866514017
]
] |
[] | null | null | null | null | null | null | 3.943419
| 2.37752
| null |
CO_5540879002995407960326317
|
5540879002995407960326317409620452943536813552526490182617370771742639885905419458179439572876088397710932553917063203284224628410176030041893600469825222
|
685957318744218361215098452686618933370748608514251377725586447415365528666008687657480756641243413849579022838026214733568992854075502987355306368230829
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.071360067664,
-0.445126913459,
0.260147390259
],
[
-0.296041956132,
0.106753096145,
0.690843397754
],
[
-1.354649974554,
0.47305810252,
-0.416230621512
],
[
-1.215115972126,
0.935555110568,
-1.51713264067
],
[
1.784886080082,
-1.062872924209,
1.023163403537
],
[
1.229182070411,
-0.355457911898,
-0.775953627772
],
[
-0.854717965854,
-0.569230915618,
1.462445411182
],
[
-0.217981954773,
1.230407115699,
1.026591403597
],
[
-2.301141991025,
0.111245096223,
-0.240730618457
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_552"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1017525472103534906159975
|
1017525472103534906159975901063083122577076987841907906039821770515561477720640682744247237111743114180995230738622377349525022372554600659501699923551992
| 2025-04-16T18:44:52
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.156089
|
[
[
-0.08055265254406661,
1.5187612784952604,
0.5871742100564611
],
[
0.0804341744520642,
-2.981284945943583,
0.912416010900591
],
[
-1.511139343804463,
-0.19651297923436978,
-0.5482790144999828
],
[
-0.017721748376409246,
1.3187894178988668,
-0.680203604497746
],
[
-0.6289390036196029,
-1.3644924882057123,
-0.7979454593177578
],
[
0.3864162449811319,
0.29524777946502,
-0.14532012613911252
],
[
-0.634933964066321,
0.35801923081393766,
0.36592684445215473
],
[
0.9035710215939948,
0.6807127323782219,
-0.23980233715676258
],
[
1.5028636707602612,
0.3707609841001655,
0.5460312157096474
]
] |
[] | null | null | null | null | null | null | 3.118819
| 1.519423
| null |
CO_8317832636746487054930149
|
8317832636746487054930149830110735606767363188071487766183735273548777643522648607820211917661800562095394554211995729540027163544021207502039459297477454
|
11343732093809942600785299285219338473122235869752460301553135498309825934753172482096561337504705600695421949824596151922077183737976731335520070023080122
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.177887423726,
-1.111982820193,
0.974976017446
],
[
-0.490672429168,
-0.618559811607,
-0.466956007647
],
[
0.299143584576,
0.603681209664,
-0.765049012835
],
[
-0.086686422139,
1.450128224393,
-1.528308026117
],
[
0.425645586777,
-0.375494807377,
1.769344031269
],
[
-0.636494431706,
-2.097240837339,
1.293992022997
],
[
-0.001690420659,
-1.397145825156,
-1.144775019443
],
[
-1.609431448637,
-0.709518813189,
-0.609792010133
],
[
1.266664601413,
0.566039209008,
-0.304441004819
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_15"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1017501547976953042507240
|
10175015479769530425072401076318748156550362092724025696561793581835129673339630574815768653264391463852213491349505365283060978883629661818665532742408040
| 2025-04-16T16:31:33
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.683736
|
[
[
-0.9213075264043719,
0.4105573601063939,
6.684619656630494
],
[
1.1261387157574951,
-2.4517733770629535,
2.890087132822347
],
[
-2.2265455664497096,
2.083753066790484,
0.32152880197232564
],
[
1.1089520118142253,
-1.0544276179218548,
-1.0112068534012395
],
[
-0.4934423282392249,
2.3759368177314193,
-4.219799461641118
],
[
0.7723417816862906,
-1.4935734983429416,
-2.7532680256365745
],
[
-0.9661391015863624,
-0.076001789109812,
-1.0398798053136107
],
[
0.5583075482360398,
-0.1755991411081648,
-0.7080953749734675
],
[
1.0416968536847975,
0.3811258691441766,
-0.16398533458761602
]
] |
[] | null | null | null | null | null | null | 6.760289
| 3.018876
| null |
CO_8478771641328481366835707
|
8478771641328481366835707486400449445561657424267482315155585819826264545029611752484177590494778201792594675324839432583597783060100912696260058850095368
|
9746838488403226832006125801484018386340377959935038888412381183139442073611409964982323010663935638269503848999987273456047512133088784909198482194667089
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.271602037543,
-0.828096467152,
0.574965010014
],
[
-0.648433044101,
0.658236558714,
0.175479003062
],
[
0.396500974083,
1.096056566333,
-0.810753014101
],
[
0.737334980015,
0.436968554864,
-1.750168030449
],
[
-0.232633036865,
-1.296215475298,
1.789635031152
],
[
0.066901968348,
-1.505983478948,
-0.127274002206
],
[
-1.651169061551,
0.687523559224,
-0.203938003541
],
[
-0.731461045546,
1.234720568746,
1.142258019886
],
[
0.53937297657,
2.192546585415,
-0.71932701251
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_534"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1056796482504764615086327
|
10567964825047646150863272286958698432290185093179593573256250324820452872215932893702775430230211579563572543152871082760146564971515079386960010908953939
| 2025-04-17T18:06:06
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.752575
|
[
[
-0.2805733434069139,
0.015867008994126817,
-2.546764691089381
],
[
-2.4722537211304845,
1.165545288176129,
-2.3047396457922407
],
[
-0.8430721544425807,
2.88924385025162,
0.1922272623386883
],
[
1.3717116237765092,
0.014430066122619307,
0.6617730393766329
],
[
0.9566599398871874,
-0.7013608685164346,
2.120995549505704
],
[
-0.3172563871879313,
0.2786078366535931,
-0.5696390455047184
],
[
-1.152924897115228,
0.35861197363912317,
1.1133638321678767
],
[
2.027814053861223,
-1.628144499234542,
1.6094321664362863
],
[
0.7098956100675023,
-2.3928018444776376,
-0.2766512042437569
]
] |
[] | null | null | null | null | null | null | 3.575243
| 2.336386
| null |
CO_1007704698531796680345325
|
10077046985317966803453257529567604923827197456636659969873363612811737297534278432064078066196463138607903186958796349656014007127786420364743117023099386
|
9944891820134805832273212228467364985953312482257083139309189915659547289960435427292945265224455317285431681267547251925029018566029422254627718104350915
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.301831134571,
0.946873493734,
0.73033613349
],
[
0.845606144034,
0.048634478102,
-0.420461886536
],
[
-0.221025874528,
-1.02437354057,
-0.934273895477
],
[
-1.383843894763,
-0.808088536806,
-1.276227901428
],
[
0.516234138302,
0.832229491739,
1.894555153751
],
[
-0.414711877898,
1.721534507215,
0.407271127869
],
[
1.123430148869,
0.588446487496,
-1.405665903681
],
[
1.7918021605,
-0.382249529396,
-0.357928885447
],
[
0.238454133468,
-1.967168556977,
-1.022358897011
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_662"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1056816949875585042326454
|
10568169498755850423264541091716932633355956618597324500326202677062298473790060545956873882234659496773822544087247432099941908232614541616122759329342468
| 2025-04-16T18:34:37
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.157033
|
[
[
0.5085797383871232,
0.23352825298021682,
1.3151043532654711
],
[
-1.7161477034792914,
-0.8776426582225323,
-0.6256490700884356
],
[
1.2701661796405157,
0.3683410940433553,
0.27506480267754724
],
[
-0.23226084483823756,
-0.4977263523220564,
-0.2769271739006649
],
[
-1.2081332580591946,
0.24702207442587956,
-0.5223612901248211
],
[
0.6229857372839916,
0.22306776080350238,
0.04981856932518321
],
[
0.9014259797608558,
0.8049525778123152,
0.31441251189963915
],
[
-0.041709545438321186,
0.36897083224469374,
-0.36980022092366144
],
[
-0.1049053415268729,
-0.8705124689651936,
-0.15966162745039558
]
] |
[] | null | null | null | null | null | null | 2.026538
| 1.120945
| null |
CO_2842134182700657744201838
|
2842134182700657744201838826533389891908469469244047491462256219865052081206259284688255950473173899859669508365205080434066661930325087892953727387245769
|
2004826938614777097750594415952751841202120424185696750419949793410600288991310249467269942935634305126246224304856215482841459647195111848138660913750820
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.622630846551,
1.121692723865,
0.718401590438
],
[
-0.580079174379,
0.544567713822,
0.052547578851
],
[
-0.594324174626,
-0.902218311355,
-0.353565428217
],
[
-1.183071184872,
-1.334787318883,
-1.315799444962
],
[
1.725603865746,
0.614140715033,
0.918987593929
],
[
0.340233841637,
2.139735741582,
1.096107597011
],
[
-1.540659191095,
0.517957713359,
0.656835589367
],
[
-0.84967317907,
1.160423724539,
-0.810866436175
],
[
0.009571835883,
-1.47825132138,
0.385898584652
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_107"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1057847279390733843885334
|
10578472793907338438853349332321882757950970155213653377425088329620894980527290167785013951243882974021783242621922869612832047355260669655961573978067267
| 2025-04-17T18:26:41
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.962105
|
[
[
-1.0398442081448198,
-1.0261849491605086,
-1.6892615622470233
],
[
0.9805287472927579,
-1.3671555044620416,
-0.33689635619950714
],
[
-1.1149605696972593,
-1.9870791301878845,
-1.4619277087309146
],
[
1.1210847803777721,
0.10178607335695118,
0.32569925548629525
],
[
1.7029820956918227,
0.306577322254821,
1.4890961462653602
],
[
-0.3433484888617546,
0.5113737233839359,
0.3453751202290811
],
[
-0.3952684566715548,
-0.8048774477952361,
0.27873849018200986
],
[
1.0220741764723493,
1.856203192686946,
0.7428834399947812
],
[
-1.933246576350297,
2.4093559729517833,
0.3062917154556871
]
] |
[] | null | null | null | null | null | null | 3.104231
| 1.900665
| null |
CO_9082883975383649815937978
|
908288397538364981593797846917033312363955315631941110012026302171270357629431051025414800639789089172058221838748757288624742871050547714921201267664831
|
242756682905135851321559815484094033604282428182112111721341736290989750224744381093070306492078914793964494175946090553257897168152073359877533885142165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.940565758123,
-0.43778239573,
0.36795995799
],
[
-0.302763263513,
0.372427618369,
0.642472962767
],
[
-1.18978527895,
0.600073622331,
-0.501076057133
],
[
-1.377587282218,
-0.032439388676,
-1.536668075154
],
[
1.922570775212,
-0.457622396076,
1.044443969763
],
[
0.903288757475,
-1.108143407396,
-0.555118058073
],
[
-0.919174274241,
-0.087283389631,
1.416014976229
],
[
-0.147810260817,
1.308746634663,
1.098743970708
],
[
-1.913223291539,
1.297510634468,
-0.212512052111
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_192"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1017451806824772272104637
|
10174518068247722721046376706681644846073553611097328076334043437244877794088739335891667509916816125392349991709819758293421686562387029211576292042265718
| 2025-04-16T15:18:37
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.793041
|
[
[
-0.5358449516614532,
-0.1685485804479019,
-2.641705117132644
],
[
-0.7829300199795092,
1.7628649120066493,
0.2567301139606222
],
[
2.2678207385862446,
-0.12969729982377778,
1.9879417211129824
],
[
-2.284369160818547,
0.5787208623719233,
-2.3038413423330093
],
[
-0.8509162991095386,
1.5483161927911948,
3.518688497256059
],
[
2.4154530882462857,
-0.011337632905911886,
-0.5604727362996048
],
[
0.8689898718289667,
-3.6304936179269798,
-0.0054693542854657076
],
[
-1.1589081856219794,
-0.17033573028668414,
0.4439056429842987
],
[
0.060705351213740336,
0.22051062772500238,
-0.6957759040338649
]
] |
[] | null | null | null | null | null | null | 3.937323
| 2.566213
| null |
CO_1383777708686339662916911
|
1383777708686339662916911532660480505796734686903708478855809987934562323162213319933602927439935071466846911732287944973517958150261319754279551083358769
|
12082319023376806408740277430628299335424692231941834269042665986563293146320160433654495537770757839694845213577224435346036190897974089546817648608622068
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.78058816925,
0.109390016632,
1.053054501722
],
[
-0.178853847446,
-0.577266995317,
0.14845348598
],
[
-0.106036846179,
-0.195976988682,
-1.296699539169
],
[
-1.060443862788,
-0.033135985848,
-1.968991550869
],
[
0.572941165637,
0.668051026354,
2.065189519336
],
[
1.738115185913,
0.089536016287,
0.591125493683
],
[
0.313081161114,
-1.480242011031,
0.128478485632
],
[
-1.18121386489,
-0.622524996105,
0.51047949228
],
[
0.964854172457,
-0.158935988038,
-1.623385544854
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_219"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4630411186515443145134369
|
4630411186515443145134369867066428056093134294941692694657803150095051625774597347493417865229170030150477746730267179544621159518618118124752225832064072
| 2025-04-16T16:06:34
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.976201
|
[
[
-2.2296800250225144,
0.8624923967360686,
0.20225657023011184
],
[
-1.744189365333882,
1.4518348105419303,
1.4502493114461212
],
[
3.350244604914257,
-0.7467086545993445,
-2.7641356460367845
],
[
-2.6578634677392285,
0.06400077572374009,
2.080559917375411
],
[
0.591535555737941,
-0.632615132038738,
-1.5415304524605185
],
[
2.129363368208711,
-0.7272602079737366,
0.9404212471142313
],
[
1.342213964345607,
-0.7676134707452439,
-0.11271754130138435
],
[
-0.12443379521979041,
0.0854564785069541,
-0.4617287325874116
],
[
-0.6571915848069192,
0.41041401608281436,
0.2066244420952246
]
] |
[] | null | null | null | null | null | null | 4.407058
| 2.213369
| null |
CO_9227429978033180986747013
|
9227429978033180986747013607572245313081316467174487734502147110555497329348179406018617268837256391355850071595388156317853429253124204995316617413892127
|
6382552407413963354141685746231305409488883326981315230334720722600840893619010336379416799236406898513159547899809571383189248148841593104359957115012806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.202624554231,
-0.302029178428,
1.316299467506
],
[
0.136670553083,
-0.852288188004,
-0.131587557691
],
[
-0.2761214541,
0.253218831235,
-1.099728574539
],
[
0.58352956086,
0.490056835356,
-2.008456590353
],
[
-0.656075460712,
0.352237832958,
1.926166478119
],
[
1.051164568998,
-0.586482183378,
1.873788477207
],
[
1.098327569819,
-1.106937192435,
-0.506151564209
],
[
-0.529865458516,
-1.732019203313,
-0.035430556018
],
[
-1.220468470534,
0.786836840521,
-1.038084573466
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_321"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1019067060239455861834982
|
10190670602394558618349824932933296503244592201523582521051602823255503515864703924466934871747628612880755566467599215961648186536900744802817414635409218
| 2025-04-16T19:49:42
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.953846
|
[
[
-2.740984665382874,
0.18318860942437298,
-1.481717421947103
],
[
0.3600818415202446,
-0.7187009994135717,
0.8752076699009792
],
[
1.2864393865870112,
0.272135760844992,
-1.7159832109086026
],
[
0.09644775692836632,
0.33621360508315207,
0.21845195588415312
],
[
-0.4554159055454086,
0.46287791695497865,
-0.7256214612753832
],
[
3.3483495605325215,
-0.7687665841632373,
2.421163157621527
],
[
0.20658689389044882,
0.6509352472618405,
0.8746999463943274
],
[
-0.6334956571089303,
0.6082569625601546,
-0.14706573854779995
],
[
-1.4680104625571715,
-1.0261395212207451,
-0.3191351927040589
]
] |
[] | null | null | null | null | null | null | 4.202913
| 1.76444
| null |
CO_1075061288175704387902820
|
10750612881757043879028206682275974314208870565172565893580881915830697894653328036718766584033044425986534092284813547409120900685867116805869524520881542
|
13092492704054232335232775118586022335109435993380386822713684674765678379476373241358449500259784570439449151965488054647647077209106593243480035715207482
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.183890502855,
-0.823985163436,
1.139821267926
],
[
0.323194505279,
0.569063860807,
0.539215257474
],
[
-0.088400501883,
0.600443861353,
-0.876008767155
],
[
0.369944506093,
1.301964873561,
-1.76067378255
],
[
-0.74331651328,
-1.609555177106,
1.006933265613
],
[
0.915962515595,
-1.128966168743,
1.779381279055
],
[
-0.514497509298,
1.134469870646,
0.966087264902
],
[
1.359641523316,
0.908073866706,
0.759536261307
],
[
-0.820626514626,
-0.145974151637,
-1.104109771124
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_779"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4666041331789185187200485
|
4666041331789185187200485358094628002936245547364721296415151866641567031312367301105612669837537749732297171488419755919163305551122704421007949535944479
| 2025-04-16T15:44:09
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.804356
|
[
[
2.9712762016532825,
4.572363091773009,
-0.025562683934374473
],
[
-0.08062623502120948,
2.031476431092145,
-3.3453094241949843
],
[
0.5024297891094316,
-1.1238415583326034,
0.7243685659383826
],
[
-0.4301181398341745,
0.14385871867371486,
0.37149284343894473
],
[
-3.104509808497879,
-3.221078908604783,
-0.5327836039811183
],
[
0.6860434390112413,
-1.6128760808291025,
0.8400327396394149
],
[
-1.4606358461698248,
-0.807478436813043,
1.0275074514698224
],
[
0.6491247615595428,
-1.611732647718918,
0.4731888938592374
],
[
0.2670149860277069,
1.6293103655837256,
0.4670644426330098
]
] |
[] | null | null | null | null | null | null | 5.45304
| 2.589748
| null |
CO_3131159257116548912640051
|
3131159257116548912640051835696804955079608411597984165764345043408729535601593066581366595746857300530526167441457095265965093307543176742739363657988671
|
13258153372324307747081401879922211745311955021327065822818643499438376406987497609977969375392619592212296393887223012336706338870304178515684698745120
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.420800800435,
-0.140690392231,
1.193523910434
],
[
-0.85568222178,
0.078415611581,
0.456786897613
],
[
-0.798766220789,
-0.608760400377,
-1.017130128036
],
[
-0.184497210099,
-0.121410391896,
-1.944848144181
],
[
1.331458816282,
0.752186623307,
1.366084913437
],
[
0.489724801634,
-1.137944409586,
1.561830916843
],
[
-1.655482235698,
-0.376300396332,
0.973432906604
],
[
-1.107502226162,
1.197470631055,
0.250560894025
],
[
-1.241022228485,
-1.70420141944,
-1.139606130168
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_447"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4658685830591920021537075
|
4658685830591920021537075033176487079062138242287617334432748928709119177243483424873168850441181513635866101309533833068108607593888259969904757500799133
| 2025-04-16T21:14:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.895384
|
[
[
-1.61940065742313,
-0.1410154400477827,
-1.4155158078561032
],
[
1.7990139384914365,
2.0877338765491222,
1.2564633767942168
],
[
3.630631051751074,
-1.4613982922247408,
0.08417573911686928
],
[
-2.6000230453964077,
-0.3607051167448177,
-0.6921128045491177
],
[
-1.3353893805837365,
-1.058114240578242,
1.02878883068785
],
[
2.2910612794307856,
0.5879577037330443,
0.06021690337893151
],
[
0.5248299375803892,
0.2996430440452005,
-0.11812997345705883
],
[
-1.9869704332777465,
-0.5678101223149953,
-0.03470392535702713
],
[
-0.7037524159055571,
0.6137080139939369,
-0.16918111085001405
]
] |
[] | null | null | null | null | null | null | 3.91462
| 2.200162
| null |
CO_3059156527675203640428614
|
3059156527675203640428614273107933571136823530386321376341511542707013802497427321518782871271983106965241386316110235883426934733355975468096885683314043
|
12632263714361744842290450934151576243535000048887708862348796325250192594960454932493819255709761419504404386323420258337434873859166056144104177359358009
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.001308384454,
-0.782413266761,
0.667155926428
],
[
-0.372199390909,
-0.497169261797,
-0.824595099532
],
[
-0.012689384653,
1.049478765118,
-0.825186099542
],
[
1.164026635825,
1.40641877133,
-0.563182094982
],
[
-0.798023398319,
-1.213427274262,
1.451218940073
],
[
0.897782631192,
-0.379901259756,
1.051802933122
],
[
0.129800617827,
-1.152762273206,
-1.547485112112
],
[
-1.41407740904,
-0.553540262778,
-0.961425101913
],
[
-0.823859398769,
1.763094777537,
-0.936731101483
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_411"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4671879007129302850108748
|
4671879007129302850108748492519197447855400826981261950894291200846265395235815622453162265519352663543556274330763095681888718897182171719640572407647506
| 2025-04-16T17:39:46
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.12134
|
[
[
0.051272096490299,
0.634670099187836,
0.16560672139817365
],
[
-0.7889209199775358,
0.17488481940720702,
-0.04714362085020704
],
[
2.1280758348025035,
-0.7419463231147883,
0.1817329868753585
],
[
-0.7028323784907959,
0.3267588295602596,
-0.017179361517803207
],
[
0.9421837168906098,
-0.865293163929901,
-0.09633681478784735
],
[
-1.7164790382708153,
0.7432752409186045,
0.244416309129038
],
[
0.14629497925141646,
-0.5245918490689572,
0.321061842357083
],
[
1.240905882818695,
0.2620529286283723,
0.035683616053847324
],
[
-1.3004992832742583,
-0.00981084366579615,
-0.7878414297357613
]
] |
[] | null | null | null | null | null | null | 2.261021
| 1.232716
| null |
CO_4425663203626971780684256
|
4425663203626971780684256087592325582429097698381031475651169786112476863103086582149553516177951734206121861218847344330307396150168342700747278979116710
|
9804613487823678894267984653604191031929950657600959005369854545086850555914122538906089415519426813406352979412283273019946113661928566952855746186796127
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.21401886784,
-0.689727567238,
1.006071093223
],
[
0.142382866594,
0.743995457712,
0.426540083137
],
[
-0.196770139309,
0.606753455323,
-1.045683942482
],
[
0.666416875713,
0.485272453209,
-1.905946957453
],
[
-0.805260149898,
-1.09494657429,
1.545372102608
],
[
1.23742088565,
-1.281902577543,
0.866526090794
],
[
-0.703202148122,
1.310040467562,
0.876184090963
],
[
1.022545881911,
1.343021468137,
0.558079085427
],
[
-1.253927157706,
0.43414345232,
-1.185280944912
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_621"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1061205226548921018516298
|
1061205226548921018516298111013669560983074257902622963035824333511674403568312708093159258934015916842345833239019847054902008122119124099877508544245223
| 2025-04-16T17:32:26
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.083681
|
[
[
0.011530865319671861,
2.0234001944959235,
-2.0912601244835356
],
[
-2.813656785748656,
0.28616760911042105,
1.1985608804500645
],
[
2.6061380868195427,
-0.25389373382196434,
1.3430671473175686
],
[
-0.8418650075502592,
-0.023591592111352318,
-0.6824668235480341
],
[
0.4506749372542483,
-0.6262009694226724,
1.9866385575795196
],
[
-0.08314218658058413,
-1.0376239115253205,
0.437098549994668
],
[
-0.42117812022149664,
0.420526359574259,
-0.33396525521137693
],
[
1.6120084258539682,
-1.2068964961916937,
-0.8030300959053892
],
[
-0.5205116227062638,
0.41811168002237425,
-1.054644318419622
]
] |
[] | null | null | null | null | null | null | 3.071662
| 1.929692
| null |
CO_2752357514685041387287336
|
2752357514685041387287336901880294301282926652781125559453875596352529154083214644468923061029969211317503587188818679606892475977698456596518425895527953
|
6820866658936712244141412406351750185755096214940874907781941377814670644738143404869246334861770027692620606385479721009321193584525923216397814609597577
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.730426895907,
1.128923646577,
0.445916622543
],
[
0.375523889731,
0.332574632718,
-0.800447399146
],
[
-0.540419126209,
-0.860408388042,
-0.334706391041
],
[
-1.574182144199,
-1.198144393919,
-0.837635399794
],
[
1.044194901367,
0.614430637624,
1.473495640426
],
[
0.765208896512,
2.28239866665,
0.265567619405
],
[
-0.239886120979,
0.941918643323,
-1.461429410649
],
[
1.283878905538,
0.230149630936,
-1.33104340838
],
[
-0.131608119095,
-1.34758039652,
0.641970625955
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_875"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1061702806213111723131605
|
10617028062131117231316058990984742707176594189530311788773748179106859362295199970349947305861231683683847097949767278721532150121661098806277637245140597
| 2025-04-16T17:55:48
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.807652
|
[
[
-4.2288738366477086,
-1.4868534459547722,
-1.5834994199015548
],
[
0.5962807022069985,
-1.232329733694117,
0.5430656117504872
],
[
3.4355699110314033,
2.1337111557655173,
3.848642282662399
],
[
-2.4412466568078255,
-2.385376560200508,
-2.126602108272058
],
[
1.801298631115802,
0.6420842367070102,
0.5149068058280027
],
[
1.167003275945778,
0.7052126506013405,
0.4821424558719413
],
[
0.3918295169655906,
0.1930126750367092,
-0.6344363539628666
],
[
0.11622090779348664,
1.597604273200781,
0.04154882811468863
],
[
-0.8380806537542729,
-0.16706450505597767,
-1.085768029994141
]
] |
[] | null | null | null | null | null | null | 5.582823
| 2.556914
| null |
CO_1306872388407680788645328
|
13068723884076807886453286190948282613736699950977172977319961463802445948931562479445458944557201914712168048600650553236818381159176491932567605964431039
|
3305126492229548867342418994868222632695990440832598420536529227320639164693800014522486830356411866658970285199800108881601874476938911406467394835290405
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.806666941388,
-0.143408871196,
0.924473721209
],
[
-0.523656081763,
0.569029141203,
0.377928711698
],
[
-0.698370084803,
0.056644132286,
-1.092312313888
],
[
-1.491317098602,
-0.780148882277,
-1.31025431768
],
[
1.864850959803,
0.356973137512,
1.101646724292
],
[
0.494468935955,
-1.268456890774,
0.965451721922
],
[
-1.364512096396,
0.243447135536,
1.053531723455
],
[
-0.363118078969,
1.620163159494,
0.418746712408
],
[
0.25051893171,
0.37871313789,
-1.628483323218
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_103"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1020376986780761854565957
|
10203769867807618545659570628337329718721443087310345182277617802972380024024491746457513060221885626904391647001650403328556241330491092286438361517002266
| 2025-04-16T16:06:20
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.139354
|
[
[
0.8224911276300091,
-1.2348965583343217,
-0.7846776839383581
],
[
-0.3170720705361425,
-0.7575770616420924,
0.27062689819598695
],
[
0.30848353764948516,
-0.4578151815383747,
-2.268178331864023
],
[
0.7792895207437122,
0.4677695759090052,
0.43423977084121956
],
[
-0.4190699384607442,
0.2908970969320425,
1.0316197751921972
],
[
-1.1180823387512437,
0.8027563806772561,
-0.17787901819337032
],
[
0.3605661747952021,
1.7345995616496304,
-0.4467749528088687
],
[
0.08778723997822829,
-0.22119556739116875,
-0.26278019180191975
],
[
-0.5043930765831425,
-0.6245378957980159,
2.2038045217905142
]
] |
[] | null | null | null | null | null | null | 2.345467
| 1.438966
| null |
CO_2755326538301834396872613
|
2755326538301834396872613683011551382498183535782386847589029820977034298761067246991038960201283402698360140438479758173317268495641819069055057206892135
|
11632203487000444483220951446365385782899318753148853964786403846237735485897336615989615160954379817009468098467234190934805811277289822311164141119728705
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.427560540296,
-0.336391526953,
0.400424119034
],
[
0.439543523102,
0.15681648163,
-0.656794899364
],
[
-1.06153350302,
0.098140480609,
-0.28709189293
],
[
-1.973861518897,
0.361144485186,
-1.064152906453
],
[
1.214685536591,
-0.267538525755,
1.584861139646
],
[
2.422269557606,
-0.854960535977,
0.066794113228
],
[
0.720887527998,
1.164494499166,
-0.839801902549
],
[
0.567061525322,
-0.366761527481,
-1.611339915975
],
[
-1.253335506358,
-0.458739529082,
0.591247122355
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_579"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4691281494004304159026232
|
469128149400430415902623294687365773133938059090404871085533549749425176460344663573141574949759092749432221915537107234621652402006671357092251222078168
| 2025-04-16T17:27:47
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.58161
|
[
[
0.09561206513973608,
0.14001535204033683,
-2.01632344194778
],
[
-2.013713049087884,
2.6312752205107115,
0.18035191679726098
],
[
-0.5335128229182919,
-3.9585310286462634,
4.038603708005643
],
[
1.6751002354837965,
1.5817809100731561,
-0.5255116121762735
],
[
-0.05232755050588707,
0.05538559570577091,
0.8904723734398874
],
[
1.2148074018786497,
0.4003978493050729,
-0.4267565422306211
],
[
-1.0718127128822248,
-2.412470444184835,
-0.46916975978772746
],
[
0.49542328336158764,
-0.24603539145923495,
0.26379892438909436
],
[
0.19042263616760952,
1.808181598884084,
-1.9354650284605084
]
] |
[] | null | null | null | null | null | null | 5.680222
| 2.397418
| null |
CO_3442947404246013332839649
|
3442947404246013332839649287053285199675322548480782944075740587156181369235451441684501677131869310355004189077503397178054941145871870940106570199627411
|
4154121046285106800794060778527649470566441207799180950112375965045292618806028132455611643385461847795829833357213951504507327250093881352050785578348885
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.135961350364,
-0.280343599857,
1.156407575334
],
[
0.970443364887,
-0.164547597842,
-0.242100449003
],
[
-0.143755654503,
0.213636408739,
-1.426779469619
],
[
-1.206372672995,
-0.427696602421,
-1.463364470256
],
[
0.321802353599,
0.620592415822,
1.940208588974
],
[
-0.743971664948,
-1.021676612758,
1.300197577837
],
[
1.65674837683,
0.810410419125,
-0.065800445934
],
[
1.448915373213,
-1.064921613511,
-0.639806455924
],
[
0.21498335174,
0.968302421872,
-2.060532480648
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_487"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4691277478558088185528617
|
4691277478558088185528617862553874222612182699729857400454999502736011639335253055160260328620303465636792233260562149539255263464031144118487219742393312
| 2025-04-16T20:28:32
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.14054
|
[
[
-0.4185840438740182,
-1.322680424968475,
-0.06549277196081964
],
[
0.11068822461959922,
-1.6777291163451822,
-0.5317650583937062
],
[
0.12197260365368823,
1.167256890832681,
0.20851278989182545
],
[
0.02353768027168791,
-0.16114938307359428,
-0.17392762520759616
],
[
-0.09986724269864067,
0.7060119362763536,
0.7831540901381756
],
[
-0.04315504081230596,
0.7660697091317572,
0.5607310381537881
],
[
0.2921801316040943,
0.5214143208910643,
0.6875301246916101
],
[
-0.1557369186464404,
0.5957404393038584,
-0.6326159130286343
],
[
0.16896417468837635,
-0.5949338078117853,
-0.8361251573718192
]
] |
[] | null | null | null | null | null | null | 1.763463
| 1.047322
| null |
CO_4335388156816989226174886
|
4335388156816989226174886309141641101135150171351171012876945729351802871853529926723782938302216987980336783875126548128400713184891953326673359868159744
|
9901393411586856413169855439246538793264507435445541099905189196494956595502910232789294983393535349282324144266390788953443484151345196566712981356911923
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.787681924003,
0.104329364505,
0.652977147157
],
[
-0.307577915648,
-0.856010652207,
-0.389967870992
],
[
0.61744910045,
-0.106234639159,
-1.28855488663
],
[
1.13405010944,
0.926161378807,
-0.872877879396
],
[
-0.678230922098,
-0.112656639271,
1.834973167727
],
[
-1.396167934592,
0.88437237808,
0.144092138301
],
[
0.21345509342,
-1.783864668353,
-0.059711865245
],
[
-1.187895930967,
-1.358476660951,
-0.839588878817
],
[
0.825638104073,
-0.43788364493,
-2.302945904283
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_423"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4720544679450759944369183
|
4720544679450759944369183626894485522276372057057490636625715039830523054729282575459657312417149235493445298951034967685634341002073974881443404829523581
| 2025-04-16T18:53:17
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.848096
|
[
[
0.3660064715589797,
1.061000468664893,
1.375133330368031
],
[
0.21266034963047264,
-1.5240639446201505,
-1.9812818824922518
],
[
4.919574408552269,
-2.511444826715312,
1.235501946176566
],
[
-1.5048275079793634,
1.021966460809881,
-1.1938321392399716
],
[
-0.2014076996606113,
-0.1018936444144864,
-0.24105502956380687
],
[
-0.4565230378866972,
0.2110468937884204,
-0.08133566148069507
],
[
-1.0991146229189022,
0.44338301813047076,
0.04426462753178061
],
[
0.42388212919861906,
0.028959709178787554,
0.4800077859219802
],
[
-2.660251471793867,
1.371045557776388,
0.36259720993228933
]
] |
[] | null | null | null | null | null | null | 5.660038
| 1.977884
| null |
CO_4081656382713140685105541
|
4081656382713140685105541454319877607410783905348644777795053529303639564149570707246710617216572240061111811931421505120136778261844369361044936587781062
|
11474858660441831671238890744494635248960682558043778960554732641849169258531036355392700240520788824597946893146375781428164329367728196018499236710853908
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.110034771604,
0.32364629806,
1.037004251467
],
[
0.29185923539,
-0.773380721031,
0.15342323609
],
[
0.108634232201,
-0.42166471491,
-1.373143790476
],
[
-0.79594378354,
0.163739295277,
-1.850267798778
],
[
0.515719239286,
0.670080304089,
2.030920268763
],
[
-1.018407787412,
0.859965307393,
0.713447245836
],
[
1.334553253535,
-1.190439728289,
0.329309239151
],
[
-0.482638778088,
-1.585726735168,
0.195068236815
],
[
1.155418250418,
-0.941520723957,
-1.929338800155
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_388"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4717148077460165122940138
|
4717148077460165122940138378728961860234105510736640408001648154814397208655278853494464510282146546637402127628287062685282305973488255241344183045454487
| 2025-04-16T18:01:59
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.952429
|
[
[
-1.274258469311759,
1.0396261890906164,
0.18787231447437747
],
[
1.533383637870437,
1.2840481691581738,
0.890001583695545
],
[
1.2232169992769204,
-2.897079151459138,
-2.0520081809765447
],
[
-2.400853154402008,
1.9948490880586267,
1.1523225701799475
],
[
0.07278836997973688,
-2.07542544707414,
-0.2629711325308085
],
[
0.6382190234763293,
0.21065875618929158,
-0.09748750830875204
],
[
0.15126071498063964,
-1.3427709380587762,
-0.4303274921510609
],
[
-0.8662457218818846,
1.0925139108051514,
-0.06619475121536847
],
[
0.9224886404536452,
0.6935797089543076,
0.6787922041794202
]
] |
[] | null | null | null | null | null | null | 3.755005
| 1.98356
| null |
CO_2874517010874567386435465
|
2874517010874567386435465217756340183430069191895293005872041952974898140311032889699509503690488701686464056303381716440630380943431138401677260082334726
|
6609964310389262249959370667674340294366278607568832026659299204548537086973902241218699028234801407520517455028598557031874906207092513266587172995072439
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.67345874516,
0.282575198577,
0.951529474533
],
[
0.74586074642,
-0.395319813219,
-0.454443549935
],
[
-0.576665276595,
-0.96826482319,
-0.888407557487
],
[
-1.655394295367,
-0.499033815024,
-0.749333555067
],
[
0.890312748934,
1.492108219626,
1.123676477528
],
[
0.162229736264,
-0.336534812196,
1.753887488495
],
[
0.952984750025,
0.580128203756,
-1.005283559521
],
[
1.580300760941,
-1.181776826906,
-0.516690551018
],
[
-0.586455276765,
-1.951233840296,
-1.513607568367
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_182"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4741568424153215958445759
|
4741568424153215958445759326682204479248427425698830598607913013388679768068976519120680879160464818164484956557199539138917411107529319204268566750755403
| 2025-04-16T18:55:10
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.992778
|
[
[
-0.7686649511573014,
4.003224919437868,
0.07581839183496032
],
[
3.2134445989905074,
-2.910216101469669,
0.5482574827549983
],
[
1.0408852074235202,
1.0355271934302999,
0.06208739575636436
],
[
0.10744596292252818,
-0.22952419178797306,
-0.8923145875897752
],
[
0.24211073147359055,
-1.7140562430630533,
-0.0870628326748001
],
[
-0.45866110343159205,
-1.123658988810457,
-0.8906615468951634
],
[
-0.26325625597742214,
0.8298499472398978,
0.1292161899436833
],
[
-2.4116425781227613,
0.8161438265482484,
0.8993476029041171
],
[
-0.7016608418197742,
-0.7072914496078475,
0.15530970030788038
]
] |
[] | null | null | null | null | null | null | 4.369916
| 2.074605
| null |
CO_1061620046773511384847315
|
10616200467735113848473154179413848904095923901024621899914531299790552024783563466139469481884681788006509766783160905590276699363887977439151698991972760
|
3331391629060222326290434498179707310862892810312825534182848346592259475378600999633251762032387813927088956286172153134729963642445659495069146789150324
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.10930809074,
-0.553363271478,
1.214175465447
],
[
-0.845939103558,
0.073017739423,
-0.081474557101
],
[
0.093987912799,
1.101349757318,
-0.649117566979
],
[
0.510559920048,
1.081757756977,
-1.784530586738
],
[
0.262758915735,
-1.674324290985,
1.337186467587
],
[
0.162097913983,
0.283692743089,
2.014651479377
],
[
-0.928568104996,
-0.807635275903,
-0.775538569179
],
[
-1.738924119099,
0.575443748166,
0.097465446013
],
[
0.48712991964,
1.958768772239,
0.005153444407
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_417"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1023341474366609993600017
|
10233414743666099936000172592483545400217988786855413656418370018675276286927209918583982865028553636717327037833486921600329271603525578398657068738782645
| 2025-04-16T16:55:35
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.093229
|
[
[
-0.4114278098003254,
-0.07180602284834418,
1.3794470888510009
],
[
0.0037429333755999504,
0.5342010549414725,
0.10063479478733067
],
[
-0.15953887277316423,
-1.2553151364182664,
-0.7304947597721139
],
[
0.339865320141915,
1.0543074850952823,
-0.43261848254081015
],
[
0.9729977809177133,
-0.801444354362523,
-0.016133261498307835
],
[
-0.2663000322069057,
0.35691545110745904,
-0.37431593467293994
],
[
-1.041087916495679,
0.07611093514826185,
-0.8687633286897374
],
[
0.9132131689716124,
0.8155771984266548,
-0.25479448431098684
],
[
-0.3514653321030789,
-0.7085464037407612,
1.1970382097266878
]
] |
[] | null | null | null | null | null | null | 1.461127
| 1.16901
| null |
CO_8879579547388230441900884
|
887957954738823044190088496492222942473214220054246167455261274199964347565271418668685917791758962324097824661276195425668918153912734421839844812092727
|
601450600189304526657201143868416571162631190830802122987557060553160305492912893710664787341205620250308355594988248550912884994235421500098147198086550
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.332158308783,
0.552131699844,
1.321851869258
],
[
-0.336270308854,
0.664656701802,
-0.163895156598
],
[
-0.096086304675,
-0.545585319259,
-1.002800171196
],
[
0.275820701797,
-0.576472319797,
-2.159682191329
],
[
0.44604770476,
-0.060933310825,
2.013858881301
],
[
-1.140468322849,
1.094025709274,
1.870935878813
],
[
-1.279206325264,
1.15244971029,
-0.353893159904
],
[
0.387131703735,
1.405877714701,
-0.453413161635
],
[
-0.32108430859,
-1.528163336359,
-0.59673016413
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_196"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4752751734599178200936894
|
4752751734599178200936894707031202092460549024691827326808300113780714386037709153248356387630824845953212028649222514970308418669502421566658649203680698
| 2025-04-16T20:11:35
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.564323
|
[
[
1.0100379423836048,
0.23935714556705592,
1.4907470475367903
],
[
-2.996550337306518,
-0.884432963063642,
-2.7660944657631137
],
[
3.756759324941013,
-1.069285724431712,
2.976974923344728
],
[
-2.175940096907433,
0.369563315767672,
-1.5800076246296102
],
[
-0.8390579015836915,
0.947160395882624,
-0.6856641991884312
],
[
1.2084301024182453,
-0.04922349427025313,
-1.1683327337313414
],
[
0.6153502581375792,
-0.17530169684936356,
1.3895494965351143
],
[
0.6435098871365139,
0.5084878956072426,
0.6304791319187399
],
[
-1.22253934222099,
0.11367454130695445,
-0.2876498033022551
]
] |
[] | null | null | null | null | null | null | 4.911109
| 2.284552
| null |
CO_7819644940182065942872456
|
7819644940182065942872456142912673800609499876274642138547071462568825364442711792404619867712286405401810185405906191535160497699725357485766746346176035
|
4455429902735761984939482772833909306470398078827310578158769991902458281695759611800228360542329264014532255865851812065778300297906571314926214085425108
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.430227825784,
-0.474163099869,
1.118192374829
],
[
0.532463190969,
0.60780491896,
0.457665363335
],
[
0.410172188841,
0.630358919352,
-1.188063665305
],
[
-0.572473828259,
0.838416922973,
-1.79860667593
],
[
0.078442183068,
-1.553157118645,
1.440997380447
],
[
-1.494721844309,
-0.213735095336,
1.535088382085
],
[
0.188991184992,
1.668469937418,
0.482375363765
],
[
1.544611208583,
0.267765913043,
0.634882366419
],
[
1.500611207817,
0.524118917504,
-1.594224672373
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_128"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1066285435512035461803424
|
10662854355120354618034248730414440553942934651002438085273148358419509408542892150131509582335431259633426993185208713277641567145081061378238780828017783
| 2025-04-16T20:04:51
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.962771
|
[
[
1.231406819854131,
-3.7438632078521494,
0.37108692436750285
],
[
0.29468540033347407,
-1.4993983471306935,
2.0294431131088753
],
[
1.2427447207468227,
-0.11534453196987557,
0.09441890458563307
],
[
-0.10403807036633791,
0.24912590776139304,
-0.7475977762112537
],
[
-1.262347041707383,
2.3519349750813094,
-1.3679874419698128
],
[
-0.15929852166233635,
0.703763424687563,
0.572898382556061
],
[
-0.4459010371702875,
1.6233777268783314,
-0.3304928766190256
],
[
-0.054884036356533134,
0.05092431383943562,
-0.5852622271144718
],
[
-0.7423673330511487,
0.3794809459039679,
-0.036508613809973625
]
] |
[] | null | null | null | null | null | null | 3.958608
| 1.734054
| null |
CO_1107820892901758602136673
|
11078208929017586021366730574978138732532846381014635780707318185564568948234840078153606268610383405103997176762425641158738796549464814903992064238658196
|
410028693002726401062947339181305526383565383043196625011060584475087936698730088849633686301883060713718939462039385574854051503977856990914606651090585
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.418006975816,
-0.132981275643,
0.930659222372
],
[
-0.705947980827,
-0.538440282699,
-0.581557803944
],
[
0.399598038412,
0.238694730825,
-1.239942815401
],
[
0.602698041946,
1.402215751073,
-0.923329809891
],
[
0.040017032155,
-0.992737290605,
1.719897236107
],
[
-0.502946977294,
0.936896742976,
1.109681225488
],
[
-0.538635977916,
-1.68491530265,
-0.601846804297
],
[
-1.746098998928,
-0.237671277465,
-0.764851807133
],
[
1.212121052552,
-0.360626279605,
-1.777989824764
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_369"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1066254380288155579448999
|
10662543802881555794489998185449450362380037924779238552803726199540195974199744757760707392789471472696034942973644590061044116848547145118760170764902556
| 2025-04-16T21:43:25
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.943553
|
[
[
-0.20432045211340838,
0.9861392448217969,
0.9330167489982873
],
[
0.10047249647048057,
-0.06024365575219156,
1.9175992813814982
],
[
3.69517292974426,
2.372091426886042,
-1.1207967606188955
],
[
-2.008389951222614,
-2.4388468400109296,
-1.4599982052118432
],
[
-0.8122318126588219,
-0.5604523669439089,
-1.7061700719608397
],
[
-0.05274717112500398,
-1.096518854991849,
-0.18538598940101012
],
[
0.46886153321235374,
-0.14975554880142164,
0.045298669073227056
],
[
-0.45617684712332845,
0.49732062770158764,
-0.3852725730724159
],
[
-0.7306399329400821,
0.45026703703370385,
1.9617098264582071
]
] |
[] | null | null | null | null | null | null | 4.53181
| 1.97813
| null |
CO_3687550670710627736651294
|
3687550670710627736651294451456960810726751574379162634467340579654118377336979533143845734868537045044737808146367891844544233399125988545666391333565353
|
9633594991678107583448327852638516284895521590847338159755303875577058487802540827281905158128217703581144864175348809590103479426518495452129101073007919
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.932120519916,
1.145840178119,
0.217015253505
],
[
0.237905507834,
0.075000159484,
-0.698823762433
],
[
-1.069548514919,
-0.664829853391,
-0.087730751799
],
[
-1.554893523365,
-1.473734867468,
-0.791084764039
],
[
1.45760152906,
0.95569817481,
1.325179272789
],
[
0.880439519016,
2.252537197378,
-0.120102752362
],
[
-0.115014498307,
0.504986166967,
-1.657785779121
],
[
0.978848520728,
-0.766098855153,
-0.800020764194
],
[
-1.396547520609,
-0.39012784861,
0.882848265091
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_30"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1066586108025117528194873
|
10665861080251175281948731270059687677678356982398393097545970389501358377942642104812997838764264508912687374945253064117370770294063238801184693901362544
| 2025-04-16T15:43:58
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.864574
|
[
[
-0.9050068698566064,
1.3345793986151717,
0.40644071123741143
],
[
2.14246839177497,
1.6225629017753387,
-1.3479251391725047
],
[
1.2542500865247799,
-1.143892576652983,
-0.9099830832762501
],
[
-0.8412347957087022,
0.13174032766281013,
1.5394733443466018
],
[
-0.2867416426587596,
-1.7421506429600513,
1.0655500920117054
],
[
0.38811396674700277,
1.4625698655351782,
-0.9846592918007264
],
[
-0.2732869711203985,
0.06362011020120326,
-0.26850501884440386
],
[
-1.0063050549905148,
-1.548029396778475,
-0.10604238791962453
],
[
-0.47225672771939764,
-0.18099902567781273,
0.6056506393986866
]
] |
[] | null | null | null | null | null | null | 3.006623
| 1.694362
| null |
CO_1330251779358870683478371
|
13302517793588706834783714718302173871383444776990179702692333092476523015285182662623965208287473089287838568644164402132504974041242825658070454107861350
|
1477434828258740899916070501412569580725541098730983293467813996489745692247380769450100146033173015201263689691990889944651031676045926071893856132747861
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.452642982599,
0.006313543235,
1.060938456533
],
[
0.224494029184,
-0.76227847014,
0.002278438111
],
[
0.535369034594,
-0.034587457477,
-1.382535585988
],
[
0.61560403599,
1.11048956245,
-1.793023593132
],
[
-0.936218991015,
-0.364224463213,
2.10138247464
],
[
-0.545497984216,
1.071872561778,
0.921191454102
],
[
1.248431047003,
-1.002748474325,
0.401229445053
],
[
-0.186370977966,
-1.696378486396,
-0.27527356672
],
[
0.91381304118,
-0.803542470859,
-2.138953599152
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_350"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1066572474518508885844255
|
10665724745185088858442554679430206743868086913387209574047662627060869039978687634188230303748717535759726983597049681344717362866851204268565203825602036
| 2025-04-16T16:23:19
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.31137
|
[
[
0.351601976612496,
-2.82482087686814,
-1.1285056025087743
],
[
0.6403218207849024,
-0.12085372480885351,
2.1476880088876245
],
[
-1.4416530931212466,
-0.45673820677472193,
-1.769254513471362
],
[
-0.33037562114267766,
0.9217891483112834,
1.6358692456104202
],
[
0.09185720874392621,
0.9813359814081075,
1.0827564811865995
],
[
-0.5625029524713322,
0.9832445633594977,
-0.9906243847018581
],
[
-0.03227034880912254,
1.066098999760965,
-1.978346613963526
],
[
1.0410926903595066,
-0.6809648474643838,
0.6553708913536662
],
[
0.24192826277406973,
0.13090770942247384,
0.34504652378410366
]
] |
[] | null | null | null | null | null | null | 3.06215
| 1.844942
| null |
CO_7822018636228156250544006
|
7822018636228156250544006711631425307969785172071109887106374561927696625385052005022282067921944386651285725632532808099160573119304702824532587491951240
|
9434672933549677149523885782821859213644004144836193941268643176511265634613582686543961886529249890962067316550962906907529805441844065551611743570378543
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.653577189287,
-0.669757433433,
0.715187734651
],
[
0.050705822969,
0.632133589223,
0.427976729653
],
[
0.335868827932,
1.143276598118,
-0.981540294876
],
[
0.650683833411,
0.35555958441,
-1.888458310658
],
[
-0.449637185738,
-1.334226444996,
1.718859752117
],
[
-1.178790198427,
-1.291030444244,
-0.037603278449
],
[
-0.108197179796,
1.104449597443,
1.472657747833
],
[
1.084617840962,
0.335064584054,
0.567915732088
],
[
0.190766825407,
2.218851616836,
-1.2357492993
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_95"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4779077431774596110390415
|
4779077431774596110390415937115182148340655212622795346512178985366037428933052662884293136289825544953566312841085033948157219066511660568928901531454633
| 2025-04-16T16:09:52
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.958096
|
[
[
-1.4276049402653628,
0.3735058647286688,
-3.1166192867273574
],
[
0.11735739015510628,
1.7288228334131517,
0.7739671934366698
],
[
0.4516282606770262,
3.8034904200116926,
2.3468896834685906
],
[
-0.23081933026206175,
-1.9268934812051897,
-2.8959443444899233
],
[
-0.4388768649043369,
-1.1529909665598572,
0.7439018412342362
],
[
0.48056727007735445,
-0.23054698513215793,
1.3220243294109852
],
[
0.09691766249632285,
-1.2885444387868372,
0.43880923245209935
],
[
1.1687555980434077,
0.10081389646348504,
0.624768706015805
],
[
-0.2179239348617287,
-1.4076578077352837,
-0.23779779555316294
]
] |
[] | null | null | null | null | null | null | 4.492037
| 2.258684
| null |
CO_4131827928521803644271938
|
4131827928521803644271938535544874818399767207926984360153640190581950709182937767591864831494364079062593042499627261537016106487398045069203785272519391
|
8380179577052651077529277043470601926162827693209850439562684677175541951615182557817800851431489246460745802167367181572191607131314636934755021011437559
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.271036552419,
0.149834510836,
1.487739396687
],
[
-0.639038463419,
-0.555095501432,
0.332918376591
],
[
-0.104231454112,
-0.155891494485,
-1.02670164707
],
[
-0.320542457876,
-0.740225504653,
-2.025458664451
],
[
0.774948561188,
1.255168530071,
1.305646393518
],
[
0.425228555102,
-0.524960500908,
2.317527411127
],
[
-0.638220463404,
-1.624818520047,
0.383956377479
],
[
-1.746802482696,
-0.264551496376,
0.264782375405
],
[
0.370841554156,
0.923357524297,
-0.995822646533
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_228"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1023593158981039833514722
|
1023593158981039833514722983409830194652767121886658581148073272252001556012087904558053121685920541650576892721119420402983064502338262587158027729879632
| 2025-04-16T20:15:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.827568
|
[
[
0.10763249875111078,
0.2842933240141008,
1.1435416205561564
],
[
0.22708103565206894,
-1.519786600627051,
-0.5193883307391587
],
[
0.7851402499585766,
1.1827370835590274,
-1.1235253655367867
],
[
-0.008010929487768987,
-0.4288924452792919,
0.5617743205356034
],
[
-0.40185550351729754,
-0.528489364336459,
0.45051374027805097
],
[
-0.6828139939147058,
0.7682127249029841,
0.5705094102548318
],
[
0.803957134274504,
1.2721596028007522,
0.3921888003326929
],
[
-0.08768928735772606,
-0.7362036311464235,
-1.2480377622681307
],
[
-0.7434394092844655,
-0.2940313650107183,
-0.227575846874336
]
] |
[] | null | null | null | null | null | null | 1.81042
| 1.237609
| null |
CO_9331863168445055451067133
|
9331863168445055451067133849771355142166659396884260650794506099506727202356149580012139511644306370179353004187593739407243392158687378038771524573155064
|
10085987478868643241328253442757213007257076625863111272069973411390397774321835409077195764545104850356011934774312965651878798103618649852488495102465899
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.136066180523,
-0.807244254484,
1.151378228076
],
[
0.72434583445,
-0.650722251761,
-0.035329792575
],
[
0.076008823168,
0.096814761248,
-1.151637812002
],
[
0.267812826506,
1.255655781415,
-1.492988817942
],
[
-0.894793193726,
0.059067760591,
1.535881234767
],
[
0.050593822725,
-1.848519272605,
1.590310235715
],
[
1.773760852713,
-0.542204249872,
0.192619211392
],
[
0.77659383536,
-1.712901270245,
-0.273207796715
],
[
-0.559884187898,
-0.554991250095,
-1.766698822706
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_605"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4787810363369702555533495
|
4787810363369702555533495930707377594415374501124514411752939651836397415991203788984425793605013949266812699770421457310251891211386330792376381771415024
| 2025-04-16T17:03:14
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.043184
|
[
[
-0.1136546416859758,
-1.9199582442043472,
-1.6569166401549458
],
[
-0.6922694938496543,
2.7404135545600043,
1.490280465518212
],
[
0.22696410283891164,
1.318041257926477,
-1.6955058516942487
],
[
-0.39476893253127976,
-1.2713058120666942,
0.242256808499394
],
[
0.6032016593945929,
1.1914707228610766,
1.4371253806577202
],
[
-0.06293955385250825,
0.5235393265661833,
-0.4754849776927737
],
[
1.3000468914488108,
-1.718791583530021,
0.307384830060891
],
[
-1.0443083336509926,
-0.3048663579873478,
-0.008837234443619425
],
[
0.1777264017259231,
-0.5585451656766197,
0.3596987767070678
]
] |
[] | null | null | null | null | null | null | 3.195315
| 1.763431
| null |
CO_7872142755748582528102379
|
787214275574858252810237908959559259367324861866159800857980774709432715038608971309299677200978092438950832646083854087852795211319795334218348966370905
|
7276692585351220764822557809078923562277507514933389361488738331790492548386309713221328155895598276726663749672260021865618824478243718192375518362094510
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.073484709952,
-0.115415613129,
1.10778024835
],
[
0.461092716697,
0.633724399908,
-0.190654774246
],
[
-0.197215294758,
0.185945392115,
-1.447859796124
],
[
-0.6822783032,
-0.878787626414,
-1.721220800881
],
[
0.379422715276,
0.193266392243,
2.221511267731
],
[
-0.469461299496,
-1.103443630323,
0.978272246096
],
[
-0.053898292265,
1.716350418748,
-0.116399772953
],
[
1.579221736156,
0.833969403392,
-0.273172775682
],
[
-0.266237295959,
1.047409407107,
-2.209309809375
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_220"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4517553922985274587463187
|
4517553922985274587463187649628219529656532920524795726344396223329333475557425092162203787209715503123221682017045329376780198120288256106581390558541387
| 2025-04-16T21:43:25
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.789804
|
[
[
0.20245242177096148,
0.04211472447578855,
-0.8039995164666569
],
[
-0.8397858555618111,
-3.366346879129451,
0.09020748610025404
],
[
-1.1494853444570916,
0.12985531317923202,
-0.6836801573111067
],
[
1.4215757885138856,
0.7154011540731152,
1.8152316347734267
],
[
-0.07072821709459577,
0.44673310391800564,
0.6091071478319763
],
[
0.6497227953627197,
-0.5417024870714229,
-0.24902678463241087
],
[
-0.36257648600158526,
1.1351474491732523,
-0.06026083192904533
],
[
-1.2543042283243306,
1.8332530846637538,
-0.008109186991355375
],
[
1.4031283728082242,
-0.394455321966205,
-0.7094695477975225
]
] |
[] | null | null | null | null | null | null | 3.470687
| 1.637181
| null |
CO_1301284034854278342957082
|
13012840348542783429570828832938860429253008981497006959446158032705888082392069218168111959772977431038903993682667989786869641634300097743873835921653803
|
6033734667461278352905256881749721012257382462348930103108699261428664705755213397655258172246739710135306461840970291925980681634521676737305277763220714
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.562951822831,
0.686288566756,
1.056364656793
],
[
0.410127820171,
-0.131642447478,
-0.233766365658
],
[
-1.089491205925,
-0.332687450977,
-0.699430373762
],
[
-1.51272521329,
-0.785034458849,
-1.777639392525
],
[
1.615999841156,
0.613428565488,
1.655915667227
],
[
-0.319796192531,
1.337735578093,
1.40095666279
],
[
1.152259833086,
-0.02832444568,
-1.051193379883
],
[
0.830151827481,
-1.231305466615,
0.035132639021
],
[
-1.915566220301,
0.002580554858,
0.080408639809
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_17"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1068357935233151337952415
|
10683579352331513379524150670508006682218417195259335042629342833788075141117052717512398400022720737537045245060403728629967072176644666814140078634635854
| 2025-04-16T20:28:56
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.904183
|
[
[
3.1332202519857995,
2.252267697301524,
-2.5741130704371273
],
[
-0.42203970800777135,
2.363682021009629,
-0.4228468667374015
],
[
-0.03988662273622416,
-2.5541539886791353,
-0.055708235137067415
],
[
0.3715601593430675,
-0.4765301690240198,
-0.1274401906141546
],
[
-1.242962107835342,
-0.9243982672706642,
3.167211845886592
],
[
-1.0315928837638721,
-0.8261259912820406,
0.20713492768948882
],
[
-0.9345831390211132,
-0.33815394204954075,
0.30283540018870886
],
[
-0.8067812511551572,
-1.1378469843905603,
-0.317098617101761
],
[
0.973064909976233,
1.6412593970457177,
-0.179975428167873
]
] |
[] | null | null | null | null | null | null | 4.638517
| 2.166506
| null |
CO_4791917101700709425893366
|
4791917101700709425893366594937407622584820091730904522063271247932340326547058553965563738762140437702563279131673949746037807103721983837803589833708226
|
6212494554111186303348774306088785110694389600122524225834495131003720070680943391566958963151346206004707881509166688515327519639499021496644495964305224
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.306154743739,
-0.250395882582,
0.363912553425
],
[
0.413561728205,
-0.442168885919,
-0.827463467308
],
[
-0.779242292552,
0.646296133022,
-0.666231464502
],
[
-1.950917312942,
0.392369128603,
-0.460737460926
],
[
1.056421739393,
-0.375840884765,
1.50717657332
],
[
2.342829761779,
0.254351126201,
0.072787548358
],
[
1.080309739808,
-0.188162881499,
-1.705091482581
],
[
0.060007722053,
-1.448835903438,
-0.828122467319
],
[
-0.48491828743,
1.671245150859,
-0.695196465006
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_873"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1069739032357846120493054
|
10697390323578461204930540864768107793173263119151950212807150648360964428401199875756001877253080340548198647836181553195096968045360922662402915118717507
| 2025-04-16T16:46:17
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.415164
|
[
[
0.24950128492673487,
0.0037090968513511947,
1.9472845956076699
],
[
6.608894808815818,
-1.0611167102110435,
1.248271823989785
],
[
-5.088034416840355,
-2.333040470141836,
-0.8279887520751716
],
[
1.9881038466644676,
2.5493920055002217,
0.6440432742142869
],
[
-0.16267085574465295,
0.007733989580111221,
1.0596266712277975
],
[
-2.1773678493498623,
0.24133416244059852,
-1.1425132707138372
],
[
-0.6524876413370058,
0.11017905280269986,
-1.299160927969352
],
[
-0.18825968629430667,
-0.10350978490292985,
-1.2671974867166889
],
[
-0.5776802615018382,
0.5853185440001903,
-0.3623662918003692
]
] |
[] | null | null | null | null | null | null | 6.808938
| 2.767965
| null |
CO_1418397225576152971071108
|
1418397225576152971071108972678419287241944764655429678307174923276339701296308276541969788884950730003198421501518926896018615594392284865608827604349271
|
5881118566345772480315493383099632592860521632522295616068758814031126348663049063492952471623152865339958421831941534651775659919918429306093605448353160
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.034514287488,
0.203800679013,
0.96145470209
],
[
0.706649281783,
0.222933679346,
-0.507548323474
],
[
-0.611416741155,
0.194320678849,
-0.982729331743
],
[
-1.252891752318,
-0.840833339165,
-1.340195337964
],
[
0.166306272379,
0.273830680232,
1.794929716594
],
[
2.212844307994,
0.099660677201,
1.299987707982
],
[
1.418718294174,
1.060585693924,
-0.701767326854
],
[
1.295652292033,
-0.70318733677,
-0.677941326439
],
[
-1.134016750249,
1.146888695425,
-0.840639329271
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_208"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_4795569719121880499312878
|
4795569719121880499312878532894078048659027821422642800304462108453883339929563248622632618334575199673899851913982765193809906815131116518695582703881115
| 2025-04-16T20:04:53
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.8986
|
[
[
0.22013561880377147,
-2.7510367625271255,
2.386953475755679
],
[
-1.3659011538774475,
2.8340950370394453,
-1.7044359760444252
],
[
-2.84166894331711,
-0.5448286061436699,
0.5221863748999579
],
[
0.17978673107634152,
-0.08020730330527873,
0.23825112787586095
],
[
-0.033198463236186374,
0.09158845345434002,
-1.6613735300192807
],
[
0.09848515565845763,
1.1388693046598208,
0.288095720537293
],
[
2.5153010770615505,
-0.1337615855235342,
0.030210151987558092
],
[
0.11518391269395628,
-0.6492700515830604,
-0.3203759311555486
],
[
1.111874386660943,
0.09455068150005894,
0.22048841709745218
]
] |
[] | null | null | null | null | null | null | 3.648864
| 1.967657
| null |
CO_1255141311304866607859010
|
12551413113048666078590102079749355127471763269982077550361420571878009061662147131390645003135169353042309050349513255700260299873903362826535337281923060
|
12573497600816624778674470479935874120318031006333740321461615489150473921232141678242476661747729282516679446690716974472420820764116874937577555666266305
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.339559273864,
-0.891012416634,
0.89172805921
],
[
-0.5886912782,
0.293735603984,
0.081702045113
],
[
0.614195742733,
0.636616609951,
-0.968007973154
],
[
0.491839740604,
0.825994613246,
-2.157059993846
],
[
-0.184937271173,
-0.872726416316,
2.125259080676
],
[
-0.359328274208,
-1.925431434635,
0.361657049985
],
[
-1.726962298008,
0.269932603569,
-0.301243961551
],
[
-0.578588278024,
1.191736619611,
0.77394605716
],
[
1.533510758732,
0.737017611698,
-0.394215963168
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_169"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1025331964399902794434067
|
10253319643999027944340677270154623255088496758238675487629993173707037838980524893699199554682013842165686163572058561979255479682638461543936379024632296
| 2025-04-16T18:11:19
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.752249
|
[
[
-2.6856350505577207,
0.545719698421583,
0.49073906566812847
],
[
2.994192628959668,
-0.03906832706371354,
1.0585065403736442
],
[
1.4858577197847356,
1.2733720107634061,
1.6462000932557717
],
[
-0.590768639057915,
-0.21739223874684963,
-1.1475297938606184
],
[
1.940737233974591,
-0.4559803631543165,
-2.1793835123772403
],
[
0.7791701944981017,
-0.009186558056734944,
0.0029747610890294603
],
[
-0.7621290057592078,
0.037087586896043044,
0.005180787401993678
],
[
-0.9952772412154518,
0.004094712908538813,
0.02495494577391684
],
[
-2.166148146332155,
-1.1386469572730062,
0.09835778611088823
]
] |
[] | null | null | null | null | null | null | 3.176028
| 1.974097
| null |
CO_3943541567123449505259050
|
3943541567123449505259050328568385628580745811093278564802157949680208039155285685026193368171696350657606495187070089745741152651944508470562458450916112
|
4148542954371811523119652512976701757585741063070911220797798192824674090784391373375497250049957672157878259048417579222003474800996318520944474162251295
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.307957927495,
-0.079500799284,
1.346181416139
],
[
-0.19676292556,
-0.478589806229,
-0.167612610205
],
[
0.92207309391,
0.253345206508,
-1.020592625049
],
[
0.885712093277,
0.300382207327,
-2.218915645902
],
[
-1.322926945158,
0.001047202117,
2.078999428891
],
[
0.65769408931,
0.170358205064,
1.803182424092
],
[
0.403090084878,
-1.438500822934,
-0.082902608731
],
[
-1.029632940054,
-0.635688808963,
-0.834130621804
],
[
1.938424111597,
0.748479215124,
-0.5465726168
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_453"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1025932870969758421295664
|
10259328709697584212956649417804994618693369314365292421511145191927585715347430587600157857853853466108299275945066126209520319334413460267610473523478353
| 2025-04-16T22:04:30
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.76089
|
[
[
0.10329313938997911,
-0.020231586292477306,
0.9995576517168129
],
[
-2.2690969217392905,
1.0954317892814904,
2.4901237982893325
],
[
-0.2714094734206761,
1.7547490210303356,
0.6345771006991238
],
[
-0.7084172751416299,
-0.9470781765243933,
-2.1006304239069884
],
[
1.2557182965881002,
0.0960438653063578,
-0.5189989530012012
],
[
-1.2433992469246524,
-0.07621750424886231,
-2.301522824335475
],
[
2.9662393204560877,
-0.6028494131587815,
0.11945812465957883
],
[
-0.38139958447508276,
-0.9467981999133596,
-0.5054673216847781
],
[
0.5484725288265142,
-0.3530477334469629,
1.1829015821420625
]
] |
[] | null | null | null | null | null | null | 3.542526
| 2.038018
| null |
CO_1004308067313347276206211
|
1004308067313347276206211970936960291831395789171417635221555715620548873868547677248259424306402266308016530817275195278862172406657115260088034735375846
|
5465513864334738899217630690610016172226142380424167651742304597511627271349047690968940428038702926082811748199875564605588729976442857638905312186892503
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.042039823604,
-0.465573820758,
1.394461166685
],
[
0.661455834383,
-0.533942821948,
-0.099032859305
],
[
0.471928831085,
0.718857199854,
-0.895430873165
],
[
0.063447823976,
0.769462200735,
-2.021300892757
],
[
-1.158635197291,
-0.518345821676,
1.637744170919
],
[
0.81990483714,
-0.397671819576,
2.358887183468
],
[
1.671693851964,
-0.635981823724,
0.097978144123
],
[
0.235559826971,
-1.355401836243,
-0.637264868672
],
[
0.658681834335,
1.745420217718,
-0.494977866196
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_574"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1071957171303598393421673
|
10719571713035983934216730059390020067805292081960516317951418207710392061073791898110374344598120614968995877740836636127560955522661726779539174225836955
| 2025-04-16T21:14:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.974487
|
[
[
0.015973909236944542,
1.3549002658062608,
0.15153772534082957
],
[
0.6679959706150794,
-2.262569164145316,
0.6790647287551029
],
[
0.3964654266969226,
1.9226104605695438,
-1.403692851743035
],
[
-0.26376489449303164,
-0.29298071805535025,
0.841835969966996
],
[
0.8306749124676557,
-1.0892885033924968,
-0.8721663714311296
],
[
-1.1900561279764308,
-0.26274771664002816,
0.012673566206841073
],
[
0.4269827493458323,
0.9730427092151005,
-0.39459753063046926
],
[
-1.2072140777395028,
0.8388833042429912,
0.8517114761856168
],
[
0.3229406402164541,
-1.1818500915038388,
0.13363479208321918
]
] |
[] | null | null | null | null | null | null | 2.454907
| 1.563208
| null |
CO_1133821175763101827188035
|
11338211757631018271880358610773837536890815259376813800091717679694173245120134555343786075084587412674579239649147944024326832568744804160632011009440718
|
2494156590216736552765701493399211932324919896792616061570867879919245744479498863429039945447951810730404171530382465667385260327145791933699177084609975
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.343898055449,
0.350963090847,
1.340376063005
],
[
-0.885226965941,
-0.058978916286,
0.48679204815
],
[
-0.75187996362,
0.167092087648,
-0.998725977701
],
[
-0.285939955512,
-0.516238924244,
-1.891985993246
],
[
1.491868075426,
0.06148008581,
1.117840059132
],
[
0.253812053881,
1.091919103742,
2.181173077636
],
[
-1.150468970557,
-1.141312935122,
0.750797052744
],
[
-1.721095980487,
0.545666094236,
0.740249052561
],
[
-1.123184970082,
1.254938106579,
-1.250079982075
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_726"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1026258526063999112140540
|
1026258526063999112140540045395026485254526319656012152192212075549580420158294664937152944961313996622997973925920020692303771398505251995925148253434191
| 2025-04-16T20:58:52
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.821531
|
[
[
-1.7930741168165,
2.485878719488093,
0.04875659632024064
],
[
-1.5620782583731965,
1.8390198613682969,
1.8256808295235636
],
[
-0.6741387108697281,
-2.7344150880862412,
-1.7535709149073253
],
[
-0.8235679668329197,
2.5706379145463805,
2.400697209246407
],
[
0.6139912602486912,
-1.3945386191044822,
-0.5389250770670083
],
[
1.1534667714845388,
-1.5403632835364793,
1.0258665352350824
],
[
0.6654986270987909,
0.6439371560919543,
-0.4770392132453391
],
[
0.8666285651113855,
-0.6205303973868058,
-1.3491993507859765
],
[
1.5532717178917779,
-1.2496252703137696,
-1.1822679769152764
]
] |
[] | null | null | null | null | null | null | 3.612449
| 2.433011
| null |
CO_5586289416458610203028142
|
5586289416458610203028142613953331716358849821875454999201776023834759610429686401657121311659787428059306281375488970015684263878634081052584869131761573
|
5163105906488792707120888687823250567386273454256444334884231566083970753105889873384083596389329854442827873120291003948985313206635295570090817614515727
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.878492081511,
0.126838563656,
1.027122016366
],
[
0.477276074529,
0.27764056628,
-0.432675009038
],
[
-0.887386949219,
-0.236059442659,
-0.804935015516
],
[
-0.963544950545,
-1.15550745866,
-1.672511030614
],
[
0.536005075551,
0.970571578339,
1.865135030949
],
[
1.491133092172,
-0.723726451145,
1.193650019264
],
[
0.241917070433,
1.350818584956,
-0.448904009321
],
[
1.283905088566,
-0.008709438703,
-1.053457019841
],
[
-1.808521965249,
0.311339566867,
-0.242127005722
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_237"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1026338946747560300574076
|
10263389467475603005740767909157970669687014509890048455227869489843119156887347431951738492950581216109109675316094120133921342827020327431627926834644768
| 2025-04-16T15:09:30
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.090029
|
[
[
-3.584266979031622,
-1.0026396169039715,
-2.114902656788
],
[
-0.5789852524325069,
0.1206008800176565,
1.785893830175335
],
[
0.7732548229771559,
0.017851038024532074,
-0.490187588278114
],
[
-0.4148543700093301,
0.47832094642169426,
-1.3685509846211497
],
[
2.431719851332257,
0.8417201104882619,
1.3037770082752618
],
[
0.30112024088823175,
0.7517956455647631,
0.604116976491522
],
[
0.5452562299310074,
0.5363442949685148,
0.25884206284919625
],
[
0.17474340822828388,
-0.8485650403272399,
0.08865329648827078
],
[
0.3520109302289957,
-0.8954291254726742,
-0.06764128241074775
]
] |
[] | null | null | null | null | null | null | 4.280779
| 1.680401
| null |
CO_7270861818046697446164773
|
7270861818046697446164773090943898475650767716639244381418429053179100458947607903024037161909602606208735931280945763262734329337099256612388835517777192
|
8190813269524707260834680153210322739842621307868180841209938087010813375313302645468801609711315304580345197068437976640738125317581800145073846343025058
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.796860544856,
-0.664691767229,
0.571375593526
],
[
-0.665501480593,
-0.072858756929,
0.604987594111
],
[
-1.119738488497,
0.661505255851,
-0.618007427172
],
[
-0.738971481871,
0.203149247874,
-1.675034445566
],
[
1.671537560077,
-0.132548757968,
1.157292603723
],
[
0.871452546154,
-1.61520378377,
-0.079366417798
],
[
-1.417828493685,
-0.911385771522,
0.729756596282
],
[
-0.752880482113,
0.679591256165,
1.436265608577
],
[
-1.732779499166,
1.631975272739,
-0.517963425431
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_569"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1073854471492755804401484
|
10738544714927558044014842200100744065221092734732916922887931381282346614575558800548740111060080327069318797321516785717885312463431613691946578645404441
| 2025-04-16T18:43:09
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.995297
|
[
[
-2.417965331773702,
0.22533513922372178,
-3.2854806502445175
],
[
-0.7664397202417071,
-0.45777150288652857,
3.229054052742023
],
[
-0.9346360121616978,
1.5129435575380314,
-1.4418035396926459
],
[
1.7092336583966876,
-1.3115578208677938,
1.0889880048557157
],
[
1.5855797763143726,
0.017021450629428222,
1.7045677499784364
],
[
0.26428114388332236,
-0.05532726904799608,
0.4409956534927273
],
[
-0.14470397756313058,
-0.41273940009059823,
0.05365090379515096
],
[
0.7095896521039141,
0.16338277414673982,
-0.2727879085442197
],
[
-0.00493858124743583,
0.31871383672305986,
-1.5171820800425204
]
] |
[] | null | null | null | null | null | null | 4.08555
| 1.97254
| null |
CO_1080471172269174989432471
|
10804711722691749894324711847652985728194499188404467316088686591673764474599194691393196576522509379837906910285962422061311487788371623014258284400049480
|
5980094625681628492948350318510086986532957451269810854760074950347398762984106378989018694358934278554348626950819628084131524234105747820853004363598975
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.068960365976,
0.390915536716,
1.116615395532
],
[
0.046805636039,
-0.821739484387,
0.131528378389
],
[
0.12159763734,
-0.489113478599,
-1.294943646435
],
[
-0.726612377421,
0.128187532144,
-1.969097658167
],
[
0.637820646324,
0.726931542563,
2.004282410979
],
[
-0.972813381705,
1.002067547351,
0.78034938968
],
[
0.957885651894,
-1.366883493874,
0.424706383491
],
[
-0.894320380339,
-1.402943494502,
0.3792843827
],
[
1.134387654965,
-0.85006348488,
-1.585509651492
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_987"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5035849381442767190946530
|
5035849381442767190946530116783423003111499262520390112351061461999927597944914884283733044628928151850164699658113988101068823304065305776235422577077179
| 2025-04-16T21:14:40
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.907113
|
[
[
2.820859894582151,
-1.3629076734909942,
-1.8274735848842931
],
[
-1.9455675518183253,
1.383525764179435,
1.1798343617752274
],
[
2.0604121884233138,
-0.7786383631308426,
-0.2969524654944425
],
[
-2.331234526442094,
-0.2560883281753384,
-1.4787014128433473
],
[
-2.7405189736558007,
0.9123066613669336,
1.8985322232003192
],
[
0.7745163480523091,
-0.2431720981039148,
-0.7175878997296629
],
[
0.2033818289578064,
-0.013463105335333191,
0.061516109958468096
],
[
0.3393782432275623,
0.30753919715234684,
-0.010899349824143395
],
[
0.818771168040406,
0.05090073969125338,
1.191729805602383
]
] |
[] | null | null | null | null | null | null | 3.626903
| 1.993634
| null |
CO_3419508555475249926659936
|
3419508555475249926659936467567060162671872121339515325610154236843581690351269977816226298402233945402247013423382333024283777629540813456846134200106726
|
10027269993542203975284540437334197502349708757240439724435627287175506539636663533316519379767619107040330932283121809085089202544170177345532239403013219
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.872459324829,
-0.745868672512,
0.821581127098
],
[
0.326361315326,
-0.684811671449,
-0.612867897865
],
[
-0.318226695892,
0.77127135389,
-0.694579899286
],
[
-1.189751711059,
1.142070360343,
-1.413288911794
],
[
0.353740315802,
-0.543540668991,
1.868228145312
],
[
1.942450343449,
-1.008650677084,
0.920209128814
],
[
1.100260328793,
-0.782171673144,
-1.386441911327
],
[
-0.480334698713,
-1.444302684666,
-0.765422900519
],
[
0.220650313486,
1.587494368094,
-0.203428890739
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_862"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5051010120102059539943560
|
5051010120102059539943560656765616727103679647339904826094486714947954746713029637025489782118268942553349097802391620409696674455596583867674580024761082
| 2025-04-16T16:34:13
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.834172
|
[
[
0.22429183633823063,
3.6329666071273303,
1.1467619981943258
],
[
-2.1344969525864568,
-0.7054821169422422,
1.4846528503942749
],
[
-2.3587692660267594,
0.5165345056660705,
0.32391911297391807
],
[
0.3513943215791684,
-0.5263937269756856,
-0.6928496607742216
],
[
2.0904361666084648,
-5.403620657660739,
-1.7695014130166384
],
[
0.611272614776468,
0.8800016918576187,
1.4778794113998828
],
[
0.2591206832880791,
-0.4023367847239362,
-1.6054520218911104
],
[
0.5805782786410676,
1.8178194610947165,
-0.3646572319329867
],
[
0.37616996953016113,
0.19051029568224645,
-0.000754213697692571
]
] |
[] | null | null | null | null | null | null | 6.058067
| 2.423139
| null |
CO_4688749051124881995832700
|
4688749051124881995832700315566281404327993976149751281561494274532986367422687484019313769177452172468533331412498930801292762441975422157324121474719486
|
3193023221763102825762130384117835715538245702611573131824756105906494265763840225339044904250735081634101905947688054501855412291528731089306488237984024
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.033419225824,
-0.009157683628,
1.001711705402
],
[
-0.146884794717,
0.61937932731,
0.4671676961
],
[
-0.703537804404,
-0.080702684873,
-0.743109324961
],
[
-1.628770820505,
0.50334532529,
-1.302442334695
],
[
1.473132233476,
-1.012728701093,
0.611667698615
],
[
1.580364235342,
0.563886326344,
1.732050718112
],
[
-0.840842806793,
0.6993023287,
1.4038427124
],
[
-0.033678792746,
1.635904345,
0.203270691508
],
[
-0.414654799376,
-1.119700702954,
-1.01768932974
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_371"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5043683836080865818809466
|
5043683836080865818809466556889550688202921594144495336493582539897350196273615109144443944864451222341281131633433621231715857100124626353712448513271724
| 2025-04-16T20:19:31
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.062026
|
[
[
-0.2899722471127391,
-0.5622882662677168,
0.5249060695029731
],
[
-0.9699948509027476,
-2.655365570263772,
-1.259402902278109
],
[
-1.2671008391376795,
0.4205982632674467,
0.962660168701376
],
[
0.7201943099418374,
-0.2087392344695201,
-0.08298459850960253
],
[
-0.17008209253224144,
1.2578264406302777,
-0.21775413312180691
],
[
0.690403229907207,
-1.1790369854607368,
-0.6987387105506591
],
[
1.0684301424260425,
1.0459241841588163,
-0.09674618022521939
],
[
-0.38275193377496397,
1.855131569692945,
0.8501918299867641
],
[
0.6008735158685197,
0.02594909953240519,
0.01786740263580681
]
] |
[] | null | null | null | null | null | null | 3.094827
| 1.479546
| null |
CO_8618232992705921092465915
|
8618232992705921092465915277308441509412996308340884250754086390144429602247110674152463344263625378101295322874249549764644986828296708850439178507822931
|
215823783925717713444168341088108282628216122381560660492164480078128008812146283680530820497604550402456338991175395354665512283446642660377891300573490
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.309189249069,
0.417455384718,
1.317417417377
],
[
0.684965255608,
0.39516838433,
-0.167414608462
],
[
-0.582718766452,
0.317877382985,
-1.081327624366
],
[
-0.769237769698,
-0.421620629883,
-2.023297640759
],
[
0.411514250849,
-0.620667633347,
1.971855428766
],
[
-0.148643758899,
1.397570401775,
1.778956425409
],
[
1.146753263644,
1.287919399866,
-0.535107614861
],
[
1.231368265117,
-0.598095632954,
-0.468188613696
],
[
-1.451040781563,
0.993793394748,
-0.776938619069
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_162"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5080639036848932295115147
|
5080639036848932295115147773388450927951349095734819368951983196243822558877515226514158160301646622037306591399410868559154357986387378411614179013901311
| 2025-04-16T17:12:12
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.035936
|
[
[
-0.5415680186246029,
1.2805186679213256,
0.4444641088928391
],
[
0.8497461239036468,
-2.682295182644448,
0.9368287720777907
],
[
1.0171728116708778,
1.1811177064177534,
2.1049799745236304
],
[
-0.11685359508219996,
-0.04330004327041102,
-2.08706135158051
],
[
0.13749338509087142,
-0.6211706491985267,
-0.6991166555067996
],
[
-0.4181670196172674,
0.4333842081059076,
-1.2583780484936444
],
[
-0.2589274458897454,
0.5942706237867571,
-0.31330216063428334
],
[
-0.059026038363727766,
0.4748414984780025,
0.26275876781690677
],
[
-0.6098701472808096,
-0.6173669458352722,
0.6088268188042526
]
] |
[] | null | null | null | null | null | null | 2.965539
| 1.533501
| null |
CO_2753107263173605204139609
|
2753107263173605204139609807329068555026016781766881291677738662516155967382130003156975747685349143546025631778813728003468134121994973374733379651907470
|
12238939298617527005283603229586342445957430591602537909432852665475198038989370422085214590891718297922893721729677117234687325007465335090848594744227882
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.856896610862,
-0.194374849875,
1.203873641457
],
[
0.163856598802,
0.911987169378,
0.202609624032
],
[
-1.066260422605,
0.264621158112,
-0.504040388265
],
[
-1.275430426245,
0.335638159349,
-1.674082408626
],
[
1.310927618763,
-1.240921868088,
0.819526634768
],
[
0.94012961231,
0.011764153712,
2.350750661415
],
[
-0.083648405505,
1.737517183744,
0.87653763576
],
[
0.908765611765,
1.106972172771,
-0.592712389808
],
[
-1.786766435144,
-0.184029849695,
0.182611623685
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_957"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5084783647970447344282282
|
5084783647970447344282282166845980854703816167831941851526528361985346978913456492697760992426945918914352717185925984404615825410454647631891711429217365
| 2025-04-16T21:17:32
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.991707
|
[
[
0.07755364263797923,
0.5189126388673846,
0.8781025740775
],
[
0.2818273803211652,
1.8896684691695818,
-2.174920534100959
],
[
1.1203935984449467,
-0.4407352581559878,
2.479849238855446
],
[
-1.1940801485021542,
0.2027069885632132,
-2.070881804071027
],
[
0.018418753817719118,
0.18802474430172417,
0.8261933903314121
],
[
0.2759111175323281,
0.09286968996882076,
-0.37520568866162496
],
[
-0.5011478596321475,
-1.346092061957129,
1.1165393238007586
],
[
0.07654992075097614,
-0.11801835382140867,
-0.4022034598584825
],
[
-0.15542914638954153,
-0.9873354449056181,
-0.2774746464434853
]
] |
[] | null | null | null | null | null | null | 2.894918
| 1.519848
| null |
CO_4990997451960299986364704
|
499099745196029998636470450664093808596159906500233482923074664342325392171059486242644391953488934576424315838452029959806963463848151837446302998404792
|
6736532239976046959063952436665327058071633607142151759085154950333090329922520369966224293669393458041098753665891060769913421676894688703587403633703716
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.087703452498,
-0.76300448144,
1.155466094632
],
[
0.52624746013,
-0.499945476862,
-0.229263929465
],
[
-0.270522553736,
0.697257543972,
-0.948111941975
],
[
-0.750729562092,
0.518274540858,
-2.015920960557
],
[
0.423849458348,
-0.017559468467,
2.055099110289
],
[
-0.640020560166,
-1.602457496048,
1.356616098133
],
[
1.523182477479,
0.04433753261,
-0.426524932898
],
[
0.412734458155,
-1.382619492223,
-0.864135940513
],
[
-0.19721455246,
1.729630561938,
-0.426864932904
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_311"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5089043288452660905065441
|
5089043288452660905065441802314190782526440561481191898364183705441715041473425762425544421553308711490656503882160803833489844541574306530432422024678301
| 2025-04-16T21:30:02
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.796444
|
[
[
1.6193225844851822,
1.0578101405361124,
0.021368182991665978
],
[
-3.4224398671649037,
2.9416439193042097,
-0.8297582628882556
],
[
1.3114782564539282,
4.406602782115044,
0.18273162112541827
],
[
-0.6308906837989916,
-2.161453376384826,
-1.2058279774758722
],
[
-1.758952769493827,
0.12821048546871325,
-0.5155723472113196
],
[
0.23845539995562828,
-0.7287111678105319,
-0.028333107732653785
],
[
2.320534284236191,
-3.9082764782530792,
1.4557702399972279
],
[
0.14325016077705713,
0.14133129250298834,
0.37757538585630557
],
[
0.17924387062894676,
-1.8771587255408955,
0.5420459012558062
]
] |
[] | null | null | null | null | null | null | 4.772711
| 2.605072
| null |
CO_1656479128771242099632250
|
1656479128771242099632250256070955498414721368761672746367301993548146821612024457740805410212530512380970069876305699026224559873456259633450052277036573
|
5726100769669869937618378591295665898330667086025770946013764305560296286394051661479802694885192803280942493636386615194331417802403323479670389516683502
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.55298835166,
1.11084790081,
0.665534633939
],
[
-0.307619663316,
-0.102621120308,
0.463328630421
],
[
-1.034266675962,
-0.458474126501,
-0.845404392355
],
[
-0.995485675287,
-1.547720145456,
-1.30251540031
],
[
1.740067372318,
1.018645899205,
1.019702640103
],
[
0.076900343375,
2.144387918795,
0.537871631717
],
[
0.192150345381,
-0.882258133875,
0.838338636946
],
[
-1.210753679033,
0.050959882365,
1.09943764149
],
[
-1.482075683755,
0.537891890839,
-1.36230040135
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_985"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_5104892819783698273402633
|
5104892819783698273402633287212064291022798104301002878384211237282782773367457087783583187692585484356446117678547555706276674200812425103910341091498881
| 2025-04-16T21:43:25
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.946928
|
[
[
2.5333542209183273,
-1.5039986035264858,
0.4630453173487585
],
[
-0.7264392993406421,
0.28407201943741295,
-1.833499910570494
],
[
-0.75567876457456,
0.4402989938390802,
0.8340352794904794
],
[
1.7143407333620944,
-1.0183575602163895,
-0.8620641466871178
],
[
0.48565091663001414,
-0.03826405303274546,
0.35284896426799095
],
[
-2.2640599850434144,
1.5787168673660612,
-0.9402687771530595
],
[
-0.7599168543948387,
0.9128076155748716,
0.6296557165947388
],
[
0.5022176697717022,
-0.7496100824928179,
1.2991724475962865
],
[
-0.729469298328369,
0.0943337193362638,
0.0570748023794203
]
] |
[] | null | null | null | null | null | null | 2.982332
| 1.726331
| null |
CO_1325622046404068383555417
|
13256220464040683835554171828535217210633592341150561216433122986750186927675568405986390616093730195650313408603728622862705201547294311614604543923560988
|
5735548936906699023423738424365974233661794927885902920677667515446690886726921440873083267465504743361421761967088643468496207033913042186356061197162461
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.380794861917,
0.9180868473,
0.418764077555
],
[
0.729943867993,
-0.089289170231,
-0.672986941444
],
[
-0.458998152697,
-1.029596186594,
-0.837798944312
],
[
-1.594201172452,
-0.704478180936,
-0.447915937527
],
[
0.978363872316,
0.90428984706,
1.478934096005
],
[
-0.435652152291,
1.558392858443,
0.340095076186
],
[
0.912653871173,
0.226130835259,
-1.749950960185
],
[
1.700244884878,
-0.565958178526,
-0.614969940434
],
[
-0.163625147557,
-1.998848203461,
-1.335663952976
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_967"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1078182417709479372958071
|
1078182417709479372958071773428964153791064073946000233940071803436481564010676823373988061352973602620113829506018980209802194591791429561852844499189789
| 2025-04-16T17:06:23
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.745902
|
[
[
2.312802804276058,
-1.1885802356609843,
0.29907284083150765
],
[
0.16661316349186775,
1.1009552231360256,
-2.4542746234219215
],
[
-0.39353927675730777,
2.4567219963277807,
0.1014565705361152
],
[
0.778503292369065,
-1.7376300680392627,
1.0992849450104216
],
[
-2.7691877798159568,
-0.26197664151498373,
0.6434121601079186
],
[
-0.9346286891094047,
-0.34396263521966364,
0.498137425063608
],
[
0.5251041390901143,
0.31784653652843603,
-0.8739969066008882
],
[
0.2330429325480162,
-0.4146104173417675,
0.5191312454882403
],
[
0.08128778918332286,
0.07123812118594025,
0.1677762473011494
]
] |
[] | null | null | null | null | null | null | 2.854998
| 1.771271
| null |
CO_1069958276098058742925828
|
10699582760980587429258280467645236300068168931806594149834890550550896290364985677617463855240347953135093733774532668435177582580960619877488721671339370
|
13177421704178495708731491255291522399936473477933110476759533377678285534709779428053710726642157530736256235183824737148989449322674680701893567382638371
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.709975183872,
-0.176980916077,
0.854161176372
],
[
0.71865184099,
0.07736208835,
0.466242169621
],
[
0.638846839601,
0.152759089662,
-1.112046857845
],
[
0.195090831879,
1.135378106762,
-1.738897868754
],
[
-0.793121185319,
-1.171238933379,
1.546584188421
],
[
-1.405901195982,
0.576620097038,
0.421281168838
],
[
0.988128845679,
0.954063103606,
1.091201180496
],
[
1.325638851553,
-0.788314926715,
0.702311173729
],
[
0.873357843682,
-0.805962927022,
-1.643500867093
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_992"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1078428261866138396567097
|
10784282618661383965670972965515271739219881141341062483473757259768111670305958925083546751915983376889217656101976720233772134910014274253135143261167267
| 2025-04-16T17:24:18
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,245.559418
|
[
[
2.6837247659784063,
-0.6294260308934614,
1.3580832600399444
],
[
0.225092285687194,
-2.457545181435006,
4.0048446578345205
],
[
0.9634769441208562,
-3.2324220037638005,
1.902557249691165
],
[
-2.943542306762655,
3.680914752883159,
-5.691364485920505
],
[
-1.634301648388269,
0.5719887557707815,
0.079787911155754
],
[
-1.3789581277560563,
-0.23917342069578304,
-1.3548861382547026
],
[
1.3460155649764816,
0.16499066074651159,
-0.5807707968174646
],
[
-0.28825676756423513,
2.012945546382756,
-0.9756281311583602
],
[
1.0267475178611833,
0.12772717157113517,
1.2573736269634241
]
] |
[] | null | null | null | null | null | null | 7.389533
| 3.119935
| null |
CO_8538565102057016447280398
|
8538565102057016447280398444448863341342809710784374922003887444714543982436636345972390257015248404927156242079942867950742427295460163736097124443789242
|
4880220476991576565962794835184868920728161064196914168372592602015501735436849503652342756446878909448453632502751641973204402473257333964446953334363690
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.958851084857,
0.080994594218,
1.070749570173
],
[
-0.411388938989,
0.471172601008,
0.541601560965
],
[
-0.939781948184,
-0.292741412286,
-0.59588945883
],
[
-1.430062956716,
0.340438598733,
-1.430526473355
],
[
1.806285099604,
-0.595890417562,
0.472011559754
],
[
1.367152091962,
0.507949601648,
2.105397588179
],
[
-1.243231953465,
0.3615345991,
1.346431574971
],
[
-0.308267937194,
1.504391618988,
0.380564558162
],
[
-1.115285951238,
-1.408608431704,
-0.72290146104
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_597"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
PO_1077436154439620809392829
|
10774361544396208093928296180327985096085343260873834639264903041969348843094057858347716619927765328471812592515361625429177527194477720015570187835301922
| 2025-04-16T17:18:32
|
DS_201vhvywll83_0
| 1
|
Psi4
|
CCSD(T)
| -7,246.025158
|
[
[
-0.4688932161817966,
2.802346546071676,
-0.05189492895865504
],
[
-0.9207966222060486,
-1.682877983726385,
-0.16686173611715832
],
[
-0.8964955419700239,
1.5957239980485032,
-0.012133481824480279
],
[
1.7408684107065713,
-0.7612435057965742,
0.27376068600546033
],
[
-0.03020284856532754,
-0.8814917142426034,
0.16271215930944688
],
[
0.15379745640111167,
-1.5408131025350813,
0.10680399954146491
],
[
0.5869148814251177,
0.3413283308000894,
-0.09734641023492062
],
[
0.5129294359210892,
0.3227805610763978,
0.004800522651936117
],
[
-0.67812226647751,
-0.19575332368443094,
-0.21984094829761336
]
] |
[] | null | null | null | null | null | null | 2.841778
| 1.444177
| null |
CO_5003001314789465294723860
|
5003001314789465294723860053493868370744639880343701655766000488348808198157723452805252401664323585251592140054686572973904236327184945416978044888739587
|
9370591551254305857412990942204854530298888817680062522944477108308989288544744201744394565883538567043234626188696515621448202770086180229392900118810852
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.338042804064,
-0.468942287905,
0.953499800888
],
[
0.557026211512,
0.714398732688,
0.422125791641
],
[
0.446453209588,
0.519413729295,
-1.095277234766
],
[
-0.625298809063,
0.795177734094,
-1.657693244553
],
[
0.029619202334,
-1.520125306198,
1.390509808493
],
[
-1.389074822354,
0.00771672039,
0.916553800245
],
[
-0.046045798983,
1.582353747793,
0.737903797136
],
[
1.554976228879,
0.604060730768,
0.842840798962
],
[
1.41077222637,
0.204134723808,
-1.594963243462
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"malonaldehyde_ccsd_t-train_676"
] | null |
data/MD/9219/MD_5605487545401078223069219.json
| null | null | null |
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.