QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format
•
14 items
•
Updated
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_1000845536015061012507736
|
1000845536015061012507736295493820127107866035367278899096577344931222864147123698742500866113901294287490035159882979929655492487035706984913137104657074
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.56547
|
[
[
-0.07985847019151644,
0.016048827138939008,
-0.29020043562512754
],
[
0.6106267622860396,
-0.2575011431622909,
-0.019838633483507433
],
[
0.8549689984798764,
0.020692239797209414,
0.14051594053144742
],
[
-1.5787500193985187,
-0.40305644626860543,
0.28750591930958636
],
[
-0.28684257464411916,
0.3397250284399694,
-0.22042583279005432
],
[
1.2836593451930867,
0.9089827377517173,
0.21857463837479704
],
[
-0.03844827956355238,
-0.6658592045479248,
0.47084615731398605
],
[
1.2537059911128816,
-0.3380538112595288,
0.09877664867410427
],
[
-0.6436345871514192,
-0.6733513997230078,
-0.09772763850545847
],
[
-0.08505724117436403,
0.01224359417424344,
-0.135656555191397
],
[
0.12262620339066921,
0.004679408105233739,
-0.14725223132030038
],
[
-0.7707447947923782,
-0.6187925865400079,
-0.02266170496677482
],
[
-0.16824786131334363,
0.09835498772396234,
-0.01958666535476408
],
[
-0.6544949277209287,
1.3782553798127348,
-0.44906376969445844
],
[
0.1780643339209164,
0.1774009892554492,
0.18588048811866945
]
] | null | null | null | null | null | null | null | 1.654559
| 0.80434
| null |
CO_1640685689268787355588554
|
1640685689268787355588554440404599899277311548327078850977590955820957497364557525435059926588437840149533285079890719968244484433622368573921372758460984
|
162819976725605003992259596795258916363204501561136822518858027134377995799005843931495337978895199202571962600179742643847939015218831082621895941029576
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5722072,
0.4788697,
-0.2692548
],
[
-1.9559582,
1.2512366,
-0.16866
],
[
-1.9230094,
-1.2639699,
0.0771105
],
[
-0.7559227,
0.7304546,
0.034461
],
[
-0.7881011,
-0.7573772,
0.0788163
],
[
0.3442297,
1.601302,
0.1185872
],
[
0.36908,
-1.6229124,
0.0606473
],
[
1.7164047,
1.2616817,
0.0983378
],
[
1.6743529,
-1.255411,
-0.110296
],
[
0.0761703,
2.6559368,
0.0819416
],
[
0.1309822,
-2.6807768,
0.0047546
],
[
2.3482521,
2.1140834,
0.1679268
],
[
2.3685425,
-2.0777945,
-0.2441408
],
[
2.2915702,
0.0479503,
-0.0950756
],
[
3.3852475,
0.0561534,
-0.1103297
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2979"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000973959342796412285815
|
10009739593427964122858158324804130207141785102098769801152423023160615689533823371248665675497487837011540269670012367865118409336791018500699536192322429
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.476928
|
[
[
-0.36581658528167926,
-0.9036451271877255,
-0.1865592594042638
],
[
1.0630483929615064,
1.0446392929431143,
-0.07112700319955283
],
[
0.22960981397241417,
0.9348994595653195,
-0.1808256989236752
],
[
-0.05990670816040996,
1.9515754324246306,
0.22476071304578185
],
[
-0.1352503208613822,
-1.2239634675077475,
0.6024455114119442
],
[
-1.5706253327982227,
-0.6816560635581205,
0.06602593414417715
],
[
1.2959286504008751,
-0.3349376339938457,
0.01812627864939443
],
[
0.6631595460256746,
0.18812763245052344,
-0.3270751999357112
],
[
0.3180506271613318,
1.0900346937705905,
0.043575059652473304
],
[
0.1368752581814414,
-0.5655758893080695,
0.026076130221582738
],
[
-0.10634083474311398,
-0.03356318318995671,
-0.30173440527352235
],
[
-0.6775885780512635,
-0.4825138243368161,
0.07869633147527158
],
[
0.08911444226780295,
-0.6127710624837126,
0.10351262105313755
],
[
-1.9161507704059986,
0.017210965855183873,
-0.07623321446163756
],
[
1.0317632073436578,
-0.38808748253856645,
-0.020964776752788957
]
] | null | null | null | null | null | null | null | 1.965389
| 1.142644
| null |
CO_2915080675056970976846552
|
2915080675056970976846552457760399995922625105181080385232692678782880388908457155972375412892000240561667037623625120778362781976887826396334080702082413
|
369755057953710905166671789500108226031133330886461640613200775093474289237725603471163900588951611608617500429392268567344743198569201907987143382906162
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5609392,
0.3676961,
-0.0824947
],
[
-2.0044903,
1.242262,
-0.014747
],
[
-1.9463474,
-1.2091292,
-0.0497382
],
[
-0.7881721,
0.7462288,
0.0775579
],
[
-0.7783461,
-0.7836634,
0.0631444
],
[
0.276181,
1.5627135,
0.0158373
],
[
0.414467,
-1.620283,
0.0111736
],
[
1.6571387,
1.2473928,
-0.0524824
],
[
1.7355851,
-1.2514619,
0.0290546
],
[
0.0463418,
2.6090485,
-0.0478771
],
[
0.1594089,
-2.669786,
-0.1420907
],
[
2.2619486,
2.1241482,
-0.1200091
],
[
2.4206036,
-2.119029,
0.0307497
],
[
2.2928406,
0.0311979,
-0.0191637
],
[
3.4142963,
0.0077984,
-0.0574177
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5039"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001080883633542679655462
|
10010808836335426796554629880184857352829118024202576513337716177605784440636262282193000659668063657448191018770682821634574579100243330207781071288655797
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.374698
|
[
[
0.16578988650641865,
-0.051257516475791104,
0.2013276770726498
],
[
-1.5420758011495879,
0.7180217494045084,
0.5932461036094571
],
[
-0.15072322084890782,
-0.2783939290211532,
-0.28670373506297486
],
[
0.35243142121802723,
-0.2345411902063913,
-1.6338641909060958
],
[
0.7420872768028534,
-0.6499440747834211,
0.4598264083364961
],
[
2.321865737543182,
1.0498637749595072,
0.29337831937131925
],
[
0.1499364632224235,
-0.7327027495588407,
1.2239428986809113
],
[
-0.8452965076601571,
-0.1471391027727013,
-0.5670979824939476
],
[
-0.7007902147224884,
-0.14594096860949313,
-1.3796386334174686
],
[
-0.02189551616712666,
-0.3701823187776611,
0.20893300079533192
],
[
-0.03638625467322411,
0.290575816714888,
-0.3065012308928099
],
[
-0.09815958386901852,
0.3803947413018306,
0.15232758934213084
],
[
-0.06023066718307997,
0.24176084842589474,
0.3663770858129656
],
[
-0.7041275068766606,
-0.47259450759506244,
0.5466628530321906
],
[
0.42690085877846123,
0.4031284371625321,
0.1288945533689988
]
] | null | null | null | null | null | null | null | 2.565023
| 1.011789
| null |
CO_4685436018995474843631255
|
4685436018995474843631255666684788396552450467682891669866668620979989130069983114689895401953693816138167371446012897751865807920063006000888444653673776
|
8095005514532747204999699286833434862089000364747500140450295273511472672927719901122388684653990032158805060715119198810814017858609207696636389337483241
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.564242,
0.430036,
0.1511309
],
[
-2.0107637,
1.2537504,
0.088751
],
[
-1.9349315,
-1.2846973,
-0.0745078
],
[
-0.7470884,
0.7360677,
-0.1043545
],
[
-0.7815107,
-0.7903964,
-0.0317727
],
[
0.344223,
1.6180077,
-0.0127778
],
[
0.3721215,
-1.6331738,
0.1088995
],
[
1.6882827,
1.2845373,
-0.0352091
],
[
1.6810167,
-1.2530266,
-0.0280426
],
[
0.0579353,
2.6437706,
0.1612387
],
[
0.1170398,
-2.6819155,
0.0995463
],
[
2.3400299,
2.1600646,
0.0757963
],
[
2.4074133,
-2.0470931,
0.1174469
],
[
2.2784838,
0.0356063,
0.0149464
],
[
3.3764212,
0.0906173,
0.0891801
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4128"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001179160020501972335812
|
10011791600205019723358128055825224828594265503958709352366909385519166235009715224147142088031106686094993364588891819937422969497637277265032689006255036
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,440.684427
|
[
[
2.6716849177530126,
2.4294612707233036,
-0.4964389201049182
],
[
-2.5275745747319407,
-1.8493689318755915,
0.8237712303760819
],
[
1.6276164097546026,
-0.6286142013542897,
0.6544177946202929
],
[
-4.367605259223899,
2.810426796969838,
1.5327118427324113
],
[
3.305924693247001,
-2.0481409322138444,
-1.9759443500188096
],
[
0.45578463386318424,
-3.980062850596493,
0.5971233274680794
],
[
-2.3695597047696024,
-0.6148536562008771,
0.18855443560737442
],
[
2.6483907213610247,
3.7953239323672325,
-1.050902500714735
],
[
-3.397635949902873,
2.87469923862623,
-0.42542504545296445
],
[
-1.1953265183450588,
2.5517686572980116,
-1.015719522411428
],
[
0.043461931104874243,
-0.25298114346503764,
0.45541953718684186
],
[
-0.011066028837871434,
0.7844539178787004,
-0.16135216211651018
],
[
1.328869626579037,
0.27815738751253694,
-0.8147980796687929
],
[
2.9580235561396453,
-6.3373223969180525,
1.717214219453056
],
[
-1.1709935961978433,
0.1884361648530663,
-0.02981451449906068
]
] | null | null | null | null | null | null | null | 7.201415
| 3.235794
| null |
CO_2803428705009313219280230
|
2803428705009313219280230194579903714865495550564218108016310460039023786010562361909625570749196234718185689554883082848111684281387639778798809549018549
|
2238738808835331593127730315859683825990014575590414468258499695387342080816110570330056627821736502636404102725224566601069614506030119208212225900539116
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5830968,
0.6070962,
0.5512942
],
[
-2.0859895,
1.3566965,
0.3541846
],
[
-1.7903202,
-1.423656,
-0.4165427
],
[
-0.8842513,
0.8094466,
0.1458539
],
[
-0.7768407,
-0.7989106,
-0.1028274
],
[
0.3075379,
1.5189418,
-0.1489765
],
[
0.2863038,
-1.6019862,
0.2939255
],
[
1.818757,
1.3291552,
-0.2083973
],
[
1.5662285,
-1.1776715,
0.075415
],
[
-0.0358842,
2.6664395,
-0.4322008
],
[
0.0839818,
-2.6520497,
0.5177784
],
[
2.3699702,
2.2621357,
-0.4124634
],
[
2.3599186,
-1.9681879,
-0.0836074
],
[
2.3776523,
-0.0525791,
0.0239079
],
[
3.4169813,
-0.1660693,
-0.1108896
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_65"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001315438741441403722317
|
1001315438741441403722317944584595092521756574581267352299026531781617393135395183231553622831351223689280168455812063245452846184146605176296447267637469
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.555205
|
[
[
0.19378920203718536,
0.15519179847907058,
-0.00969820185326465
],
[
-1.1901791694293016,
0.22799516106577308,
0.04260832479117226
],
[
0.1096267048301957,
0.8200688415455674,
-0.40643487607644996
],
[
0.8361588063381786,
-0.8149729146969007,
-0.29586200521178946
],
[
1.5215686807939042,
-0.8759749128863379,
0.7677108928340398
],
[
-1.3131241896359318,
0.1757246298682995,
0.06324400031458215
],
[
-0.7051868014587245,
0.8451988057326851,
0.29819142485098826
],
[
0.9076097685604015,
0.30711829569789567,
-0.15907416454440187
],
[
0.21804499108376507,
0.38943474069633705,
-0.0975168080303875
],
[
-0.06061633268625859,
0.493317600632526,
0.009487371378193681
],
[
-0.10304982244932323,
-0.07474197451601361,
-0.0854377644708336
],
[
-0.44416838890744464,
-0.5893225998904534,
0.1536954163267376
],
[
0.22817513830058977,
-0.11834788740874122,
-0.08223416969109665
],
[
-0.7088789058758208,
-0.8741597139180438,
-0.25561395330007025
],
[
0.5069341639980854,
-0.07021169040534227,
0.05788582092375407
]
] | null | null | null | null | null | null | null | 1.916216
| 0.849449
| null |
CO_1306820190489750444807429
|
13068201904897504448074297062763866785017549355972610672957824416356679261075988828053451308102572074512569789294622929519787152617167031847499453638295480
|
12687796410168525142149337235316222963567527074477068052814268418738577892196419116663674741682658141581500587348119428528156296306995849370330375965525444
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5781212,
0.3893431,
-0.0631954
],
[
-2.0376988,
1.2190853,
0.0149871
],
[
-1.9083139,
-1.2120628,
-0.1260564
],
[
-0.7694047,
0.7258569,
0.0352929
],
[
-0.7497798,
-0.7560438,
0.0535926
],
[
0.2723702,
1.6138464,
0.0464048
],
[
0.3790144,
-1.5921067,
0.1476788
],
[
1.6644548,
1.2440768,
-0.0190783
],
[
1.7102595,
-1.2750977,
-0.0055595
],
[
0.0361649,
2.6888047,
0.0591625
],
[
0.1001843,
-2.646457,
0.1782104
],
[
2.3347463,
2.0756192,
0.0262276
],
[
2.4174307,
-2.1105701,
-0.0537454
],
[
2.2829511,
0.0010433,
-0.0999611
],
[
3.3851427,
0.0179691,
-0.151505
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2534"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001539900331115480543823
|
10015399003311154805438234231208660679362138217180321113640102437597399283302168352735473386485030848930405001369646077932828570797477527683985803329426695
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.50102
|
[
[
0.16989850966694806,
-0.11725259737971397,
-0.10890165368421992
],
[
0.2999346329253555,
0.8113013791066404,
-0.037203865539962744
],
[
-0.07116299864651617,
0.1706081341927967,
0.08459958477725876
],
[
-0.7838265686601965,
-1.6702247345457748,
-0.4640327334244974
],
[
-0.5811927710834485,
0.004221751708128461,
0.4724556680139181
],
[
1.595364489275453,
0.7122881889239198,
0.23275170227164252
],
[
0.7634377190588209,
-0.21438373990692286,
-0.46570395060493797
],
[
-0.6759482141110771,
-1.428597583494315,
-0.28807670425429066
],
[
-0.2474429868393929,
-0.9107413724462118,
0.02785019153620432
],
[
0.26789868512798604,
-0.4993545513089485,
0.16183552954716068
],
[
-0.28335101628867554,
-0.040453740180081126,
0.1284780346255659
],
[
0.08458930036384066,
0.6170699472924769,
0.07808955108360391
],
[
-0.40683596819975576,
0.2700429853256591,
0.10771380393442981
],
[
0.6869422520550219,
1.9788188435691674,
0.03473046411291063
],
[
-0.8188295697286866,
0.3117359973226208,
0.03549151070584974
]
] | null | null | null | null | null | null | null | 2.094951
| 0.945963
| null |
CO_8579930747792596023825331
|
8579930747792596023825331107859374519087091313344541383918323360766892152398604629329808305426886642534335058519390916722145338631583508378905100355370270
|
4970931882346302006197289913093077192222762198014110327095739976172811878147990011242348261258918196441777110559353131284524272961246755415438274472701445
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6030781,
0.5496208,
-0.1712489
],
[
-1.9456538,
1.2902812,
-0.15728
],
[
-1.996306,
-1.2833313,
0.1367309
],
[
-0.7677398,
0.6544564,
-0.0503946
],
[
-0.8454286,
-0.8059551,
0.0426583
],
[
0.3201884,
1.5190162,
0.1330589
],
[
0.3770597,
-1.5995148,
-0.0357164
],
[
1.6785044,
1.2776793,
0.0718593
],
[
1.6992592,
-1.2121914,
-0.0748023
],
[
0.0354901,
2.5392583,
0.3096914
],
[
0.1359063,
-2.6633873,
0.0145303
],
[
2.2803036,
2.2032008,
0.1580086
],
[
2.3841495,
-2.0426901,
-0.0891783
],
[
2.3250242,
0.0979085,
-0.0624046
],
[
3.3876299,
0.1535438,
-0.1171183
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2494"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001530050980383422421377
|
10015300509803834224213774072080653835532298956233595098268331831127282055198944757834341652387124555245379150187483624841276740630588575315045695728733802
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.813089
|
[
[
0.02702743846275663,
0.17443907819103752,
-0.1304269309682951
],
[
-0.6610306724481287,
-0.18416813328455645,
0.2985822325608759
],
[
-1.1111845899649053,
-0.9274535442506179,
-1.1322933485055475
],
[
1.935351770257584,
-0.19331611901995294,
0.17288098955819592
],
[
-0.3138854397270029,
1.5959507008402845,
0.7435888011618953
],
[
-0.6702146536304886,
-0.17396599517380507,
-0.3587049134030658
],
[
2.679938159521035,
0.4036118045931826,
-0.02454889482899546
],
[
-0.006674584308344389,
0.3858403382067125,
0.7494097791565378
],
[
-2.9505313609645616,
-0.7526133739362747,
0.6920793165573609
],
[
0.25894610324753337,
-0.008592627410819316,
-0.07908713918515925
],
[
0.44523796790292663,
0.030210464415657383,
-0.02250743876550338
],
[
-0.1866569613317357,
0.31201367648490935,
-0.22786146369133783
],
[
0.16570246899236482,
-0.13443785220135257,
0.0669309625249696
],
[
0.2639083327217648,
-0.8395475205594413,
-0.7740975135666776
],
[
0.12079557780224807,
0.31212166282579945,
0.022075493401943345
]
] | null | null | null | null | null | null | null | 3.122665
| 1.125344
| null |
CO_1563540551508461814216050
|
1563540551508461814216050502779292990673801337900837133833400191525872779960197421036954151411225378639624115980404414720820121823131687452546288474963174
|
4396757126421957060426506437374816626925619397871769453737016092909126985100831756123668776757589111562280505625638961516509792166519295352383353166557493
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0478936,
2.1342936,
0.3958319
],
[
-2.0420502,
1.1594667,
0.448195
],
[
-1.7892515,
-1.3382852,
-0.6222291
],
[
-0.7760804,
0.6934754,
0.1574637
],
[
-0.8214171,
-0.7670616,
-0.0742335
],
[
0.2496391,
1.5403896,
-0.124457
],
[
0.3869699,
-1.5307308,
0.3696573
],
[
1.6325711,
1.2438057,
-0.318766
],
[
1.6599404,
-1.1722253,
0.3527231
],
[
0.0338462,
2.6076592,
-0.1709971
],
[
0.2080101,
-2.5576907,
0.6748753
],
[
2.1930352,
2.1068798,
-0.6934659
],
[
2.3849255,
-1.9362592,
0.6606505
],
[
2.2705324,
0.0278419,
-0.1776769
],
[
3.3526755,
0.055576,
-0.3130328
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3078"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000094289681697594639811
|
10000942896816975946398114722227221150022455221841855047913899581865355401094586455802166617261762568843872712172752909024171649411373032436996213738261410
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.420372
|
[
[
-1.2980318129448758,
-0.37375101023374047,
0.28352585131678315
],
[
-0.5866846478487118,
-0.35288907761513244,
-0.24750469331990146
],
[
1.7413260267117823,
0.5954263992540935,
-0.18827675644508585
],
[
0.5025478616752674,
-0.43880506730990754,
0.1515459739223555
],
[
-0.7582543746961005,
1.1413847699671447,
0.4460401521495382
],
[
0.49506595091360245,
0.061140837770581484,
-0.8015980350466666
],
[
-0.48999059289177205,
0.10393428200327948,
-0.45558408780153137
],
[
0.4959401260541406,
-0.5472130691500589,
0.11560709123281859
],
[
0.036098291097517415,
-1.193531888203601,
0.6345688767233674
],
[
-0.14261396086873904,
0.16546592748374864,
0.3384703300029617
],
[
0.028595811509016286,
0.18634328672248376,
0.10010848021174772
],
[
-0.2931880577230845,
-0.16977509670593088,
0.1891303627587878
],
[
-0.15268754381176416,
0.7419690060485452,
-0.11175043620103255
],
[
0.7224337627608717,
0.07727194021686526,
-0.4037352175541997
],
[
-0.3002945873949889,
0.002149442404382091,
-0.05094384186653917
]
] | null | null | null | null | null | null | null | 1.849918
| 0.84734
| null |
CO_5088707725807383357662268
|
5088707725807383357662268033807858265090782132362352463652421488689494176985355322252430658238945719193060397179109749422349368420092183348456029430129453
|
10199326927372835247230587623200532921469855546637406405814339294306596533204125139546648311033754114247093869951613584052055675812729262143784140507858017
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7268981,
0.4529457,
0.1175635
],
[
-2.0795321,
1.2290736,
0.0481153
],
[
-1.8780212,
-1.2387366,
-0.0955566
],
[
-0.7980845,
0.7619324,
0.0294023
],
[
-0.7802433,
-0.6835979,
0.0009908
],
[
0.3231607,
1.5725579,
-0.0108687
],
[
0.3712767,
-1.5567935,
0.0417908
],
[
1.7083723,
1.1867,
-0.01583
],
[
1.7155222,
-1.3084484,
0.0442729
],
[
0.1183069,
2.6396371,
0.1261685
],
[
0.0545571,
-2.5889683,
0.1242669
],
[
2.3510457,
2.0540944,
0.0459883
],
[
2.4075853,
-2.1251393,
0.051023
],
[
2.3463723,
-0.0303717,
-0.0673944
],
[
3.4242492,
-0.0150661,
-0.109078
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_6257"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000273131459522753842229
|
1000273131459522753842229102264226515696510056490067490166407930219327823412099238210897448325529723578238122302035837471904526024065647293773939040370463
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,441.600617
|
[
[
-0.06326456914141833,
1.3716682130184439,
-0.06195330643061108
],
[
-0.7272571526539587,
-2.5439267920667135,
-0.8977315894723201
],
[
-5.373112359111159,
-2.830306568107018,
-1.2655690619906552
],
[
2.349052584413919,
1.3249872605137056,
2.5549722520777487
],
[
4.548554371108593,
0.016485914709208096,
0.5591738419553047
],
[
0.8749978936116186,
2.502537170265585,
-0.6236468296733493
],
[
2.7928970142986933,
1.8546859736127468,
-1.4698123702673354
],
[
0.32895210538451375,
-0.8232055876380866,
0.5652982101457809
],
[
-4.652180120709329,
0.06399476249410316,
0.5931021218216038
],
[
1.456483770477483,
-1.1046848406846688,
-0.03635025922626077
],
[
-0.09017887905657591,
-0.09541878769309589,
0.5505195080639768
],
[
-1.0376664606456452,
-0.2256194615661929,
-0.25315597849314525
],
[
1.4645056129435978,
-0.8841510215537243,
0.028518678408380568
],
[
-1.6863609791987675,
1.2142241280008104,
-0.2749075128724186
],
[
-0.18661068147135426,
0.16045741814913583,
0.034283092129223446
]
] | null | null | null | null | null | null | null | 6.203437
| 2.555812
| null |
CO_3822070043514802555821354
|
3822070043514802555821354511320956030374484387350475413731436207223498226769850240374518773988055764065488410914284845254850984558048817261165193531656851
|
2510160044622893475122082476977023983187194291690518955698164216025941399655779567168350371286537051204648570823300595658846002832963021472155907634481536
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.677167,
0.6485685,
0.2432311
],
[
-1.9285804,
1.21372,
0.04141
],
[
-2.0040807,
-1.3565604,
-0.2474138
],
[
-0.6724271,
0.7531818,
0.2621052
],
[
-0.7677712,
-0.8156295,
-0.0250106
],
[
0.3622493,
1.6870409,
0.1042102
],
[
0.3897057,
-1.6221048,
0.016671
],
[
1.6491917,
1.2733933,
-0.211771
],
[
1.6204792,
-1.2105679,
0.2403394
],
[
0.3339955,
2.7418105,
0.1482104
],
[
0.1569824,
-2.6787152,
0.1894548
],
[
2.1675236,
2.0634396,
-0.7260901
],
[
2.4516229,
-1.9897664,
0.382527
],
[
2.1849354,
0.0535583,
-0.1048142
],
[
3.2474441,
0.0158405,
-0.3233136
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2012"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000315742859620239878576
|
10003157428596202398785766876219626350940161308535453787267477923819973868294589182081992646865906722018865766108166762555332247653746538088212859017595428
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.583378
|
[
[
0.6996743558666249,
-0.1260509130588952,
0.007677314616608761
],
[
-1.0414511247835045,
0.652180934701857,
0.1306943257171656
],
[
-0.49758048999432697,
-0.4014932154290548,
-0.17456249115205463
],
[
0.26804780912254844,
-0.8734963692525767,
-0.1396263387707821
],
[
0.2545495165112973,
-0.4755667030728921,
0.18362305937339735
],
[
1.4938881820790986,
1.1421612431802108,
0.16917860072768132
],
[
-1.090271235279207,
0.39400102025397177,
-0.2221433298308764
],
[
-1.1623701155467698,
-2.0661592245223486,
-0.17467047749294465
],
[
0.6404104235448459,
-1.0169330831947634,
0.30598701022190505
],
[
0.10784235910215602,
-0.4071239317754624,
-0.006643731068090099
],
[
-0.3233265312448152,
-0.0055587254524809586,
0.07641833390316329
],
[
0.6063484463041116,
1.0866562639627462,
0.047966504182000345
],
[
0.0002313993019071629,
0.3420133104254958,
-0.00812982880700499
],
[
0.008376654729039297,
1.4640016766861113,
-0.2730408918370341
],
[
0.03243703992067519,
0.29344002585182777,
0.078207821837912
]
] | null | null | null | null | null | null | null | 2.377105
| 0.994991
| null |
CO_8859706876440591827723926
|
8859706876440591827723926616956175615231551485076732281479932975203902806807209898089929676718675711882704399509933451335085373541520672625372113903992503
|
11803281887559365221910765754919160115744258101672352931736468605569687562535321405996817278180296039686075657244731380063358842475102819455418437082648204
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.516864,
0.3907498,
0.0386924
],
[
-1.9976999,
1.2415024,
0.0961634
],
[
-1.9721705,
-1.2682878,
-0.1211639
],
[
-0.7496648,
0.7153817,
0.0242001
],
[
-0.8123821,
-0.7748664,
-0.0341894
],
[
0.3421726,
1.5915472,
0.0143042
],
[
0.3533968,
-1.5834232,
0.0698882
],
[
1.6872189,
1.2565682,
-0.0863321
],
[
1.7136148,
-1.2472971,
0.091082
],
[
0.0822423,
2.6344374,
0.0459564
],
[
0.069266,
-2.632103,
0.1780211
],
[
2.3554549,
2.1689264,
-0.1225088
],
[
2.4248814,
-2.0538156,
0.1997118
],
[
2.3225431,
0.0521474,
-0.0469477
],
[
3.4096902,
0.1067325,
-0.0450865
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2781"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000340954995091322040278
|
10003409549950913220402785986125188204036824265759876901626249909783286874985094252980168997780423757163339647722075512406410866260189957641833535839659200
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.386889
|
[
[
0.10553350828979342,
0.34515519872472417,
-0.04402757384286953
],
[
1.320626669224433,
-1.5345116150805782,
-0.16896262804590131
],
[
-0.8254681585900676,
-0.1632084987384765,
-0.3891622037407575
],
[
-0.9078925899293991,
1.0475652085605627,
0.0038463706183679523
],
[
-0.3972200416538359,
0.46705635096941767,
1.1161056817854644
],
[
0.038330008809244275,
-0.23581131526352617,
0.3346085327644666
],
[
0.37655865509688075,
1.395502341114882,
-0.7284501446104578
],
[
0.890213683263692,
0.20592995207724782,
-1.1620307299039727
],
[
-1.0370288270137233,
-2.2629000532105277,
0.2442342498529469
],
[
-0.21933568496773614,
-0.33147178667194727,
0.2705212105496006
],
[
0.2951986605463222,
-0.48285320997961334,
0.1351886143808736
],
[
-0.5074689534958263,
-0.22676617366231058,
0.05952104265723134
],
[
0.2798543157265228,
0.5031957797206074,
-0.11518543028267664
],
[
1.5147346880775794,
1.684247532241349,
0.22106860862868535
],
[
-0.9245070598063334,
-0.4089442729504654,
0.22422078134133183
]
] | null | null | null | null | null | null | null | 2.501159
| 1.167426
| null |
CO_8674434848444942782735081
|
8674434848444942782735081734152796833476862334941424050567441857027589435282580460641226244651061036172254904983533072408340813244470216317152370551802491
|
5332574789864557048973729195798210198586009423506394035077268587593094051212936115442196352918565444982458257461738510743693856140022029060796580824106633
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5871867,
0.4563012,
-0.0351738
],
[
-1.9544061,
1.2120939,
-0.0274325
],
[
-2.003188,
-1.2691491,
-0.0200252
],
[
-0.7598351,
0.6940345,
0.0386866
],
[
-0.8419553,
-0.7786052,
0.0508899
],
[
0.3343381,
1.5315093,
0.0377172
],
[
0.3737628,
-1.5576135,
-0.0667948
],
[
1.73312,
1.2956971,
-0.0861955
],
[
1.6984486,
-1.2282994,
0.0232104
],
[
0.0086971,
2.5624135,
0.113364
],
[
0.2127611,
-2.6486084,
-0.1045169
],
[
2.3042559,
2.206708,
-0.1039521
],
[
2.4501112,
-2.0077167,
-0.0264474
],
[
2.3600669,
0.0825688,
0.0462586
],
[
3.4122085,
-0.0129701,
0.1746999
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4325"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1000580472046825633059727
|
10005804720468256330597279959027675904017428947471586364336342185136310131353942648777652649732956973272501917670711090305178439800422523976896615348723135
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.525421
|
[
[
0.6117786165888663,
0.6971289635456461,
0.15969122934948765
],
[
-2.3953324447953515,
0.11198697770964876,
0.01530320716612704
],
[
5.5474228821344695,
2.2269457439008633,
1.5253070650713823
],
[
-0.8298236076726313,
1.1755598757554782,
-0.33078787317964387
],
[
-3.7962649561949884,
-2.664131016097421,
-1.5994833968494004
],
[
1.1389267951602198,
-2.479592643929813,
0.14691284567750323
],
[
-2.9287746843785794,
-2.0993264577957085,
0.22799001885906403
],
[
1.729221272118683,
0.7914935988633872,
-0.22728039433321542
],
[
-0.06497178176882229,
0.7793734176501609,
0.7897915284426922
],
[
-0.43359601191364183,
1.5417312733000814,
0.45802663598832927
],
[
0.49850608720195555,
0.32754828295294364,
0.1707161205336867
],
[
-0.6477586369320756,
0.10503471423901577,
-0.28140211994594627
],
[
0.5735411675003849,
0.6724772245824697,
-0.8063545762525361
],
[
1.180270137100966,
-1.2963091736973447,
-0.7020911930198775
],
[
-0.1824763472772796,
0.11095853636783914,
0.45431396274439656
]
] | null | null | null | null | null | null | null | 6.169258
| 2.123193
| null |
CO_3745855662765448115917699
|
3745855662765448115917699622747076354529700126596021109106721366337931985509364366334982102356115874131906289705717991879208931878426181059678552262216102
|
9499981081179376619259008714042305136896744323113345271326345529356889143649862522338448744317327671217647109265904756315530837050518707114805172920084829
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7239051,
0.6272721,
0.2092303
],
[
-2.0941162,
1.3525097,
0.1752397
],
[
-1.7993409,
-1.3427059,
-0.3769612
],
[
-0.8365133,
0.7654638,
0.0761175
],
[
-0.8298558,
-0.7800851,
-0.0343151
],
[
0.3353658,
1.501829,
0.0944366
],
[
0.3198047,
-1.6025577,
0.344645
],
[
1.7376861,
1.2456982,
-0.2283728
],
[
1.6583858,
-1.2055464,
0.188283
],
[
0.1049795,
2.6183356,
0.2621554
],
[
0.1697097,
-2.6235879,
0.6469085
],
[
2.2180973,
2.1596553,
-0.5566207
],
[
2.4407193,
-1.9672139,
0.126144
],
[
2.3338366,
-0.0013179,
-0.2062845
],
[
3.4106788,
-0.0538889,
-0.2799507
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_1233"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001793906463022611853202
|
10017939064630226118532020375494962889462005642302267656945902000330606170408072185520928744517551935231468386002838432550290529822815910125933129803486255
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.484288
|
[
[
0.10451020915469288,
-0.06541401154580043,
0.26068416911519166
],
[
0.674868350702177,
0.532249247626729,
-0.5767447622801218
],
[
0.6013399369694988,
-0.298376544292514,
-0.292072198867221
],
[
0.056060337542041996,
-0.4767185573757189,
0.11082483899340388
],
[
-0.3629883715917029,
0.7167979042077549,
0.8322301604124659
],
[
-0.7566551484095865,
-0.6877444363016334,
0.39762627598385064
],
[
-1.19288911236497,
-1.0254897151586195,
-0.6960799533770003
],
[
-0.23685518322546292,
0.22567602583999238,
-0.8699122511763702
],
[
0.9589444181368283,
0.9449884691284719,
0.4646652248497103
],
[
0.27023838918060294,
0.5474650372788022,
0.1532326177229233
],
[
0.11559166461269145,
-0.41085717384623127,
0.09214834422614132
],
[
0.031948530283315624,
0.46915437130670923,
0.03090980452808792
],
[
-0.519296028926637,
-0.04173929185734314,
-0.30329249390636387
],
[
0.4022131243683216,
-0.8321067474514487,
0.0945651813793939
],
[
-0.14912399456239386,
0.4007167422159885,
0.30129731770325324
]
] | null | null | null | null | null | null | null | 1.720215
| 0.831213
| null |
CO_9400079437270163209459815
|
9400079437270163209459815703842866347942786610225870396398111379410409693700428434806631794492642554222898206148485312543009603026075220575896390530073836
|
4701454325870273322429239266174427112760892497921420034350526571937748800435507010736817731940686275836529780015286766203635741012247379679050298905498948
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5865656,
0.5498229,
0.0126403
],
[
-1.9345898,
1.2781431,
-0.1561778
],
[
-1.9451896,
-1.3001459,
0.1077008
],
[
-0.7454659,
0.6905326,
0.0101662
],
[
-0.8111838,
-0.7845238,
0.0783381
],
[
0.3139928,
1.5576337,
0.0745346
],
[
0.3582899,
-1.6133176,
-0.1126366
],
[
1.6966388,
1.2886965,
0.0206268
],
[
1.7035971,
-1.2087723,
-0.0730237
],
[
0.0808114,
2.6342826,
0.1108991
],
[
0.1715049,
-2.6895698,
-0.2067402
],
[
2.3184426,
2.1952283,
0.0679609
],
[
2.3424913,
-2.0634125,
-0.2687809
],
[
2.3330382,
0.0511134,
0.0515483
],
[
3.4084493,
0.1109454,
0.1804124
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4485"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1001906747912296265545123
|
10019067479122962655451232580614329479498311617827357764505199044174401016245615459394718202289446735488726672480194335510324730008760349929512843778446720
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.428283
|
[
[
-0.1826871777523506,
0.015308349372836089,
0.044896606776698655
],
[
1.6239551585777603,
-0.49982249211947183,
0.06348054182319836
],
[
-0.23799675311487156,
-0.4887153256279281,
-0.07836208803918346
],
[
-0.8682358917892204,
1.8536369634441012,
-0.11459921871784516
],
[
-0.7246757648860166,
-0.4458550327080124,
-0.2530325655321281
],
[
-1.777599152837407,
0.46439783010083974,
0.23096221433689382
],
[
0.27078860529847104,
-0.7709710518875763,
0.2733339976194499
],
[
0.2618463078314365,
0.4300376048709805,
0.028441545307744842
],
[
-0.9371363194837555,
-0.09332590956251331,
-0.4235224289706167
],
[
0.2163994849368697,
0.21764389896045935,
-0.07364668448698639
],
[
0.659035496245018,
-0.10610429323449776,
-0.00865947609803694
],
[
0.36138914530518895,
-0.18305741663540206,
-0.08880076765855102
],
[
0.3343565646357232,
0.33374464203734655,
0.1857365063308161
],
[
0.8244140062147128,
-0.05563353438519101,
0.38101694831362537
],
[
0.17532353774499376,
-0.6709654158100096,
-0.16660235516644825
]
] | null | null | null | null | null | null | null | 2.050106
| 0.877
| null |
CO_6648609435576725564209245
|
6648609435576725564209245690680822368280948623212933850395053238310123170518199799014579952982801083044834912526127935820051168699545697937842800948207547
|
9248072813187541604895767377166698870825996922634792107182154961770767481013460914631981385024028294803662817923961047675694330627245006335344317805742719
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6062453,
0.4894293,
0.0726303
],
[
-1.9656341,
1.2482815,
0.116713
],
[
-1.9809427,
-1.3033929,
-0.1329655
],
[
-0.7645673,
0.7488607,
0.0067535
],
[
-0.8340172,
-0.8218891,
-0.0546017
],
[
0.2965088,
1.6268676,
-0.0142462
],
[
0.3679299,
-1.6471729,
0.0825723
],
[
1.7100161,
1.2962428,
-0.0794663
],
[
1.6680283,
-1.2176706,
0.0827242
],
[
0.0772761,
2.6962504,
-0.0238732
],
[
0.2775825,
-2.7285035,
0.1591337
],
[
2.4193064,
2.1186303,
-0.1927891
],
[
2.4280067,
-1.9876125,
0.2352255
],
[
2.3182759,
0.0470008,
-0.0142808
],
[
3.4002034,
-0.0821127,
-0.1167075
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3740"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002565457997246902484915
|
10025654579972469024849151497664151690343411209186678831535331059627257251928499209272205552586700916283119984890021384076510112204799437438543144881905656
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.470998
|
[
[
0.8342459054424127,
1.1612645411043243,
-0.011945346185118654
],
[
-1.9332383233001649,
-0.20016039614969594,
-0.03568177235408452
],
[
-1.2341450367916624,
0.04221237487457556,
0.2473144316716667
],
[
0.4095510533421331,
-2.8502531879314157,
0.24376116683571444
],
[
1.0369516939130874,
1.6814193185513726,
-0.6100508351346262
],
[
0.6336432795157387,
1.627786102576001,
-0.1431693191933162
],
[
1.8600698640371203,
-0.4320636343143455,
-0.032678723636000453
],
[
-0.07122984733373379,
-1.1453596957532388,
0.32343965979241424
],
[
-1.4135309178368045,
0.9442634179824961,
0.524453662255812
],
[
-0.2282625558146436,
-0.4872857921628127,
-0.0333266416813405
],
[
-0.2662171835341273,
-0.08041382851609363,
0.13119311976794326
],
[
-0.5361933201725688,
0.010587803613929964,
0.012485277889568701
],
[
-0.04861956443404945,
-0.5847717469529459,
-0.221783375361243
],
[
0.9703344059973698,
0.014223343757226947,
-0.3994054795051813
],
[
-0.015195220825237034,
0.2976823463867925,
0.005944390955659563
]
] | null | null | null | null | null | null | null | 2.889826
| 1.30548
| null |
CO_5492054348279839662683177
|
5492054348279839662683177376248323537178040911357440227951414954717711738569490171943501055491645754155024370963271160783830891518903727297706035703748875
|
6018952278749924862758707286855949346614688560787788371712857247170335892657684544625765531007735093727480923471629204256311642476267442552463744396034592
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6597686,
0.5830096,
-0.0371165
],
[
-2.0081621,
1.2828689,
-0.0137685
],
[
-1.9740473,
-1.2638745,
0.0183114
],
[
-0.7769384,
0.6611547,
-0.0039643
],
[
-0.8021814,
-0.7665377,
-0.0198321
],
[
0.2957078,
1.5472869,
0.0110234
],
[
0.4143195,
-1.5851789,
0.034455
],
[
1.6730399,
1.2348101,
0.0227638
],
[
1.7235099,
-1.2193635,
0.0071729
],
[
-0.0271611,
2.572988,
0.0288735
],
[
0.1469599,
-2.6406253,
0.1196264
],
[
2.2422746,
2.1569258,
0.0392915
],
[
2.3744317,
-2.1118975,
-0.0415193
],
[
2.3681817,
0.0494547,
-0.0547692
],
[
3.4503491,
0.1252382,
-0.083768
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5229"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002702455192860705892196
|
10027024551928607058921968110326306336817148861080125712593874571897364215136040566444152804206982711756019583404884256013908076004520814301428678782493734
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.512787
|
[
[
0.012485277889568701,
-0.009399953864139861,
-0.004221751708128461
],
[
-0.004005779026348442,
0.01913415116436785,
-0.000555358324577191
],
[
-0.022687416000320062,
-0.00621692791123911,
0.006849419336452022
],
[
0.0221886219495424,
-0.00961592654591988,
0.005882684475150986
],
[
-0.006314629838711023,
0.06248295372164303,
-0.0075076217952101745
],
[
-0.029320862654992064,
0.011868213084482932,
0.00807840673991451
],
[
0.009415380484267008,
-0.0785574918941273,
-0.005209055396265689
],
[
-0.009225118836032227,
-0.049899973904602414,
-0.019694651695654087
],
[
-0.03167085112102703,
0.02529451480180743,
0.005975244195913851
],
[
0.01703098862036719,
-0.006479180453400561,
-0.002164869024509235
],
[
-0.0026636630752868975,
0.0071425251188677605,
0.0011210010625724782
],
[
0.009122274701851268,
0.01532891819967228,
0.006885414783415358
],
[
0.02423522021974353,
-0.010855198362800465,
-0.0018100567615849188
],
[
0.011893924118028174,
0.04627986038143258,
0.009662206406301313
],
[
0.00014398178785334582,
-0.010006734255807533,
-0.0032807278803726656
]
] | null | null | null | null | null | null | null | 0.079291
| 0.032453
| null |
CO_1047781342998305990566174
|
1047781342998305990566174430968009958870465455791000342814729259671161672726798494100895456810718836666144108514664929002601077272774415505946800295169314
|
8842467490229601586918371140875999508587987122866280975868921094248666752580675942100435052773873549487798470848539449887241413954792821928990185372706652
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0002074,
1.682395,
-0.00023
],
[
-1.1542865,
1.2311512,
0.0004469
],
[
1.1548048,
1.2309225,
0.0004469
],
[
-0.7439566,
0.0062955,
0.0004768
],
[
0.744971,
0.007006,
-0.000368
],
[
-1.6027334,
-1.1011495,
0.0004328
],
[
1.6028403,
-1.1022441,
-0.0006833
],
[
-1.2591438,
-2.4545656,
-0.000828
],
[
1.2583041,
-2.453935,
0.0005863
],
[
-2.6612994,
-0.8543357,
-0.0000686
],
[
2.6617371,
-0.8544896,
-0.0006574
],
[
-2.106712,
-3.137648,
0.0007744
],
[
2.1065752,
-3.1381915,
0.0004901
],
[
-0.0002703,
-3.065368,
0.0006561
],
[
0.0000771,
-4.1532557,
-0.0001307
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3323"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002801099620478160209114
|
10028010996204781602091148070093373056464032190750490980494503091145096930262633199226054748249898724033459693952300566776405253629954132370487391724301812
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.549441
|
[
[
0.18462064747495266,
0.36483442380025116,
-0.01884618758866116
],
[
0.3652252315101388,
0.00966734861301036,
-0.11813191472696119
],
[
-0.0013626847778977372,
0.3766100771639712,
0.5100451990570595
],
[
0.21073277314349875,
-0.12915680591116024,
0.2665925646238878
],
[
0.4424251808330774,
-0.37732484389652887,
-0.9081137048178881
],
[
-1.7582593134046776,
0.24727329401799428,
0.30763251636880046
],
[
-0.7676080486998589,
0.48879245872856375,
0.09891034604853953
],
[
0.15047125272016448,
0.27003784311895007,
0.3123376355075795
],
[
0.8795744575826714,
0.31227592902707085,
-0.028981477012194896
],
[
-0.06687954045787914,
-0.8026830406622757,
-0.1728244252843964
],
[
0.3347268035187747,
0.016089964792611395,
0.06741432995562012
],
[
0.3481891006830625,
0.3005465555237322,
-0.08336545516708722
],
[
-0.07517906208628271,
0.4574044289765344,
0.03742498042845182
],
[
0.6196924727140913,
-1.1860191242016818,
-0.3162714236400012
],
[
-0.8654488157529164,
-0.35016885026604605,
0.04624386493446924
]
] | null | null | null | null | null | null | null | 1.802015
| 0.75785
| null |
CO_5501086736026298898463788
|
5501086736026298898463788464067969254973557060716581159626105295386091511472463531605325198399076834568149632562816137848850199577315409803675444915707462
|
12956600397595448995537825516585009743171311745815641509695046871624764728414457376742011199061821777721592886276374942823167725759314100158640150617597528
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.625749,
0.5588756,
-0.0926453
],
[
-1.9549074,
1.2691027,
-0.160677
],
[
-1.9662574,
-1.2606212,
0.192352
],
[
-0.7646307,
0.671512,
-0.0441103
],
[
-0.8181253,
-0.8001825,
-0.007655
],
[
0.2751606,
1.5405137,
0.0937443
],
[
0.3698328,
-1.5873907,
-0.0702657
],
[
1.6825393,
1.2846392,
0.1130242
],
[
1.7033893,
-1.2111921,
-0.1000768
],
[
-0.0584016,
2.555188,
0.094742
],
[
0.2179442,
-2.6633782,
-0.0599141
],
[
2.3440111,
2.1627137,
0.1691193
],
[
2.4190469,
-2.0163805,
-0.1494375
],
[
2.3062839,
0.0435608,
-0.0192711
],
[
3.3702317,
-0.0059042,
0.0017962
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2484"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002813678499073305954994
|
10028136784990733059549949608574768847792163108185875676842476785280913169205244458540088305965885780294173802603547653691617777198019246190530958533574119
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.543665
|
[
[
-0.36742095377490236,
-0.018599361666626853,
0.10280299652728891
],
[
0.6201604135246147,
-0.2883698100367064,
-0.14819325514805617
],
[
0.43628024381576497,
0.49441803286826236,
0.19069359359833846
],
[
-1.6773209798042612,
-1.118733349413788,
-0.18381332102163211
],
[
-1.1440638596625587,
-0.12013737534348995,
0.0931202212941514
],
[
0.3942992682430966,
1.8485718898356889,
0.2729123366693079
],
[
0.4853163269932473,
0.41518176968854076,
-0.25830846961561144
],
[
0.6739324690811302,
-1.5254716156860717,
-0.09829328124345375
],
[
-0.49693771415569593,
-1.1327047250422717,
-0.23561591140858235
],
[
0.08591598969477507,
-0.37073767710223837,
-0.03135203430506605
],
[
0.5153056765204156,
0.04891267021646519,
-0.028462114134581037
],
[
0.44523796790292663,
0.8489731854571264,
0.14949423344544535
],
[
-0.130519490689058,
0.39168188502819107,
0.1897165743236193
],
[
0.51031259380593,
0.3697195201738468,
-0.18386474308872258
],
[
-0.35279137568766056,
0.15681159359242075,
0.169250591621608
]
] | null | null | null | null | null | null | null | 2.024539
| 0.925208
| null |
CO_6973518577780270673988179
|
6973518577780270673988179080596875836410202514993006285131740156613567601095691405155414956608233376333296182122316160266869109638872448478211484802238161
|
5353197768355158407860631658122417837076693728500705980924006517313264299152939489735191897670792222133251543925070371667881851871120826910088059174099651
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.663399,
0.5144161,
0.0039685
],
[
-2.0040647,
1.2444144,
-0.1427456
],
[
-1.9535993,
-1.2624048,
0.2450291
],
[
-0.7956168,
0.6994618,
-0.0667461
],
[
-0.8354616,
-0.7747919,
0.0227711
],
[
0.3177456,
1.5797912,
0.0163201
],
[
0.3782171,
-1.5599168,
-0.1862182
],
[
1.7156127,
1.2503212,
0.1200258
],
[
1.7048756,
-1.2363252,
-0.1107683
],
[
0.0597473,
2.6246285,
0.0209561
],
[
0.2273795,
-2.628559,
-0.3067899
],
[
2.3576873,
2.1547482,
0.2725787
],
[
2.3990807,
-2.0610767,
-0.1367197
],
[
2.3394072,
0.031764,
0.0756905
],
[
3.4014761,
0.0394521,
0.2632129
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2711"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002970890103120602863979
|
10029708901031206028639798189490744823535768711501508442299723589527222824478290314461998586899505645496931006906779367034278164418806437580084306254121760
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.53032
|
[
[
-0.1698470875998576,
-0.1036463184275728,
0.11742743240782162
],
[
0.913970678259494,
0.045770781917236825,
-0.2843588888036489
],
[
1.0411477345876707,
-0.062277265453281105,
0.020625391109991786
],
[
-0.45258103908344727,
0.9616080812121152,
0.37931487789293045
],
[
0.7178931942367822,
-1.3019450322504613,
-0.07540531918148083
],
[
-0.33598664416249147,
-0.6044201187882186,
-0.06210243042517348
],
[
-1.0757290747060189,
0.43089121118468254,
0.024379202007596874
],
[
0.22096576449450436,
-1.1093693909966114,
0.41062577454432414
],
[
-0.23233518352820964,
1.3770880988897807,
0.2680529513292575
],
[
-0.19745559542073662,
-0.0963289582805974,
-0.1435549846964948
],
[
0.010325551071768514,
0.4969737096026593,
-0.30897977452657105
],
[
0.3705885531076759,
0.08311348703834387,
-0.044464661413138616
],
[
-0.09190151830410702,
-0.3270237778686207,
0.2720175927019336
],
[
-1.4964695698470407,
0.2471036011965957,
-0.35289421982184155
],
[
0.7745911654107461,
-0.03815003157442759,
-0.22325404648003078
]
] | null | null | null | null | null | null | null | 1.557246
| 0.890535
| null |
CO_2284632162608341601546366
|
2284632162608341601546366066832413569992890829664286936063132086415910461175405549704770175724978179065940136181347579216418956404852503033691876476731012
|
140347555311387438827309927707500088122503743070259489336647537838593274071743669991750167345098765683255241964167741489929411490999678029307664146076675
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6062971,
0.496333,
0.0131328
],
[
-1.9690527,
1.2597808,
-0.0567078
],
[
-1.9166294,
-1.3111215,
0.038025
],
[
-0.766411,
0.7182954,
0.0392968
],
[
-0.795397,
-0.7780636,
0.0170522
],
[
0.3190656,
1.5499606,
0.0037616
],
[
0.3605937,
-1.551437,
-0.088106
],
[
1.7054715,
1.2553897,
0.0317722
],
[
1.6811987,
-1.2028787,
0.0258841
],
[
0.0315097,
2.5955772,
-0.0920795
],
[
0.13546,
-2.583929,
-0.2946025
],
[
2.3868166,
2.1146413,
-0.0134117
],
[
2.3336391,
-2.0836356,
0.0814762
],
[
2.313336,
0.0405702,
0.0061063
],
[
3.423877,
0.0231177,
-0.0528307
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4352"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1002955907913852968379912
|
1002955907913852968379912237297640990623543043906114509726967027291213000926957741164264161908354714817033895878075092417000403799107898326427308944626075
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.38778
|
[
[
0.619121687769387,
0.4267671614040261,
0.15204991017984223
],
[
1.0970589481351503,
0.5486991668889738,
-0.15492440373020008
],
[
-0.42604725246475933,
-0.33565754293311245,
-0.1178233823244183
],
[
-1.9174311798765513,
-0.06077059888753003,
-0.09173182548270842
],
[
0.3795668460216738,
-1.2671939993107146,
0.004242320534964653
],
[
0.010706074368238071,
0.4506732803943905,
0.2874904926894592
],
[
-0.5904538853664439,
0.17829573322282355,
0.2642065807108896
],
[
0.2198447634319319,
-0.012156176660189625,
-0.7607072072963165
],
[
0.7960907316612761,
-0.10550779725624819,
-0.12868886510063687
],
[
-0.13857218639542723,
-0.2039039226338829,
0.10796062985646411
],
[
-0.23308594570773067,
-0.1805994418284771,
-0.06632418213330193
],
[
0.010161000457078975,
-0.11278916195626024,
0.31182341483667464
],
[
0.11276859312942406,
-0.11934547551029652,
0.1401405594416869
],
[
0.1769741860985982,
0.41456984709016403,
0.03535267112470544
],
[
-0.11718574869249634,
0.38023019068714103,
0.019062160270441175
]
] | null | null | null | null | null | null | null | 1.920586
| 0.70549
| null |
CO_1254022267894550159030655
|
12540222678945501590306556396381154347225339031844442655534835005442739674583569122414544542614448663999470808827163826847510128577046185165044520328013066
|
7341131097149270148240146874601756593731601031957681297580715085034288619939805268081465823013187962667768354979089806493184069490971928180573769113455039
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6601236,
0.8059757,
0.1720081
],
[
-1.9187522,
1.4105764,
0.0216618
],
[
-1.9940848,
-1.3668065,
-0.0739992
],
[
-0.8085613,
0.6807598,
-0.0017319
],
[
-0.862515,
-0.833466,
-0.0255739
],
[
0.3013919,
1.5209211,
0.0517932
],
[
0.3711541,
-1.5901473,
0.0786079
],
[
1.6825631,
1.2667829,
-0.0648823
],
[
1.728089,
-1.2351127,
0.0391551
],
[
0.0008861,
2.5551702,
0.1745434
],
[
0.1356306,
-2.6588739,
0.1356409
],
[
2.3206193,
2.1415679,
0.0331664
],
[
2.4212918,
-2.0743177,
0.14586
],
[
2.3328668,
0.0554499,
-0.0574129
],
[
3.4151239,
0.1326569,
-0.0700738
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5689"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003291597656488195939320
|
10032915976564881959393209290504823292799929985946916837965415279170562472823458690664487863233120557507093164657431540026712806230175171913538877056780802
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.072832
|
[
[
-1.0136523553143908,
-1.5289734584549335,
-1.6308611421880117
],
[
0.24642482991100134,
2.228210726751289,
0.9876225049531894
],
[
2.140551528982147,
2.1094926004594967,
0.35471456099684456
],
[
-0.7652323492002787,
2.157237989753008,
0.4114948074781533
],
[
-1.4646804479717055,
-2.3584165428310953,
1.3300986139824993
],
[
-0.49655204865251734,
-1.2571358429878166,
0.42268939148375095
],
[
-1.4120962421649799,
-2.889236256992709,
-1.8661325257470882
],
[
-1.0548825687075383,
1.751260770073663,
-0.35261654065955295
],
[
1.7622290969840626,
1.7766427023895246,
0.762584112745119
],
[
-1.2841375704170281,
0.019031307030186885,
-0.17379116014569743
],
[
0.4613844969693376,
0.49275195789453086,
-0.33516903329575287
],
[
1.1335531891492643,
-0.16546592748374864,
0.04923148703242617
],
[
0.26343010749782325,
-0.3779161976680694,
0.8533337767463992
],
[
1.5222371676660804,
-1.3586944254915159,
-0.5685378003724811
],
[
-0.03518297830330686,
-0.5972467404290965,
-0.24321609292455534
]
] | null | null | null | null | null | null | null | 3.718085
| 2.005959
| null |
CO_9322460416518263251242070
|
9322460416518263251242070605483580416371242574297527162057622721366322146716241875902369149714008924455760132368639582960090626284318244421458422401940779
|
5270414998491550095830335850649859299833308812889163518390268954860667582615271952255954383080452009068481069776148149874225925220820772673505149715448868
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5447421,
0.3411075,
-0.3120044
],
[
-2.0303334,
1.2428922,
0.0995315
],
[
-1.9520499,
-1.1512749,
-0.1783737
],
[
-0.7963576,
0.742714,
0.1906415
],
[
-0.792306,
-0.8459145,
0.0767656
],
[
0.2740095,
1.5745081,
-0.0098209
],
[
0.3892564,
-1.7003309,
-0.0743415
],
[
1.6730009,
1.2970106,
-0.1718969
],
[
1.7374697,
-1.2255028,
0.2159492
],
[
-0.1889899,
2.5623489,
-0.2160023
],
[
0.2924518,
-2.7455022,
-0.2966431
],
[
2.4442337,
2.0688576,
-0.3628103
],
[
2.4303368,
-2.0279703,
0.5544903
],
[
2.3343143,
0.0195427,
-0.05418
],
[
3.4116503,
-0.0669502,
-0.1825183
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2024"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4913056763287179046214186
|
4913056763287179046214186170651759482223235453969290238049945884359339792417534446912310805975126074148602286838069118049072670638193613866702375023770705
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.346868
|
[
[
0.3314615022585292,
-0.5468376880602983,
-0.4810431532180283
],
[
0.1553203536467968,
0.3251160191795639,
0.39597562763024624
],
[
0.42769790081836373,
-0.8145204005065044,
0.2173610775914617
],
[
-0.7592828160379101,
-0.2588535435267705,
0.018599361666626853
],
[
0.695077223068736,
1.285114589691747,
-0.2633221211569333
],
[
0.5803597335965827,
1.2967205502340684,
0.1369729601089133
],
[
0.15530492702666962,
-0.28053822921882615,
0.32776939784143266
],
[
-0.3588694640177554,
-0.12026593051121612,
-0.041600452276198845
],
[
-0.2809804589958043,
-1.2855928149156886,
0.07902543270465066
],
[
-0.07897401063756018,
0.37662550378409837,
-0.12794838733453395
],
[
0.14009427958130546,
0.07440773107992549,
-0.0770508253283762
],
[
-0.17850142149118547,
0.23333277162976498,
-0.035419519811923074
],
[
-0.18051202431442326,
-0.19894169315965152,
-0.30140530404414323
],
[
-0.2753497426493967,
0.43293780945488364,
0.07787872060853294
],
[
-0.3750005664640391,
-0.518123605796974,
0.07439230445979836
]
] | null | null | null | null | null | null | null | 1.484584
| 0.706475
| null |
CO_6289969943839543816535378
|
6289969943839543816535378182941548205834563989416282315967835441486710955457418817865606944160457570981110651500902072460979541498850966112150752023230696
|
7945789433140752737207012809895330696518785906255409518690705242482935633315027979981753715518351479539748608849711156719372926416173674318505122646731645
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4807653,
0.2812953,
-0.1799869
],
[
-2.0301099,
1.1943204,
-0.0388424
],
[
-1.8654693,
-1.247083,
0.0205904
],
[
-0.7678108,
0.7970274,
0.0112411
],
[
-0.725218,
-0.6979465,
0.0294031
],
[
0.304242,
1.6919075,
0.0205861
],
[
0.3637056,
-1.6290029,
0.0189125
],
[
1.652148,
1.2464697,
0.0357763
],
[
1.6835855,
-1.3477032,
-0.0625017
],
[
0.0880775,
2.7650442,
-0.0410981
],
[
0.0394476,
-2.6604616,
-0.0445725
],
[
2.3514167,
2.0847673,
0.0483365
],
[
2.3578869,
-2.1851572,
-0.2414139
],
[
2.2320654,
-0.0211166,
0.0037703
],
[
3.3106446,
-0.0734,
0.019251
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5929"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4913107023301733363825432
|
4913107023301733363825432664130517718317539648724012708203849575667251802538143352129773831817940986007540020556824452016078760079448964765979950410494648
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.32826
|
[
[
-0.1847851980896422,
-0.32769226474079693,
-0.06506948369629421
],
[
2.0114615717582045,
-0.85748867976731,
0.21493909823150006
],
[
0.39763656039726875,
0.15805086540930133,
0.12132522509328005
],
[
0.40410545643725126,
0.15753664473839651,
-0.16843298075486937
],
[
-1.1252485253141518,
1.7433674827752743,
-0.3173307182220651
],
[
-1.8038244070535525,
-1.6516099462590208,
-0.44814845690024785
],
[
-0.1503529819658564,
1.1240966710113252,
0.4486832463979889
],
[
0.6510856446728297,
1.515454597016846,
0.5909166839702583
],
[
-0.27958177877094326,
-0.9730083534860748,
-0.05076386463172249
],
[
-0.2535210751694877,
-0.22522865385630525,
-0.009893605708208474
],
[
0.1622417638771755,
-0.12079043559553904,
-0.1600717526459572
],
[
-0.1456941426874588,
-0.24017704875950796,
0.22606169134317103
],
[
0.3770625913543674,
0.41958864083819497,
0.29572830783735415
],
[
0.15662133194418593,
-0.06275034847051353,
-0.6774240274365738
],
[
-0.2178084495751489,
-0.6572254394834333,
-0.0007610465929391136
]
] | null | null | null | null | null | null | null | 2.48645
| 1.003006
| null |
CO_8565030469886268495617633
|
8565030469886268495617633978024061301452284530774059725637791257805320451774525965950954267597043800718569130821164631596341223916565776554610340496728543
|
2034823943328917878744480235717180761185095929296991555631632650874372804649455263285191076780009400428821292160998960136868536920353429203292916825393899
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5618282,
0.4061699,
0.0585043
],
[
-1.933397,
1.1889397,
0.1366914
],
[
-1.9846395,
-1.2551731,
-0.1154827
],
[
-0.7463734,
0.6693455,
-0.0382821
],
[
-0.8412846,
-0.7533746,
-0.0874639
],
[
0.3020085,
1.5146301,
-0.0567401
],
[
0.3406359,
-1.5409207,
0.1118951
],
[
1.7125257,
1.3154326,
-0.0140707
],
[
1.6728724,
-1.2113506,
0.0840975
],
[
-0.051319,
2.5402348,
0.0133163
],
[
0.1375361,
-2.6067689,
0.2340877
],
[
2.3374663,
2.1887879,
0.0899574
],
[
2.4157313,
-1.972563,
0.3209174
],
[
2.3095556,
0.0551811,
-0.0817925
],
[
3.3865312,
-0.0731775,
-0.0781697
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3704"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4913111932098628809756647
|
4913111932098628809756647745486708374750149858152975434704157483051439122654722206377958776297819051911782341228616684179353656904957520839329255541685348
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.310123
|
[
[
0.06612877827835811,
-0.10755439552644931,
0.22770205528335735
],
[
0.7817953970101225,
0.034231670062132964,
0.12104240372428239
],
[
0.8513283161298705,
0.45859227872632446,
-0.19783097651049714
],
[
0.2753188894091424,
-0.26419629629747143,
-0.7308772661771286
],
[
-0.8822741161049217,
2.2414261979935426,
0.2519167066762647
],
[
-2.5933845361943377,
-0.2052974606520349,
0.052085411755947844
],
[
0.5657610087495952,
-0.6955451638792594,
0.6595034370555414
],
[
0.5321669723193843,
0.9706223695730765,
-0.25345422648227006
],
[
0.9423299482598939,
2.9540332037334234,
-0.09310479467402427
],
[
0.24264530797985104,
-0.432325886856507,
0.17013505117556427
],
[
0.41388593359786063,
-0.53823991844277,
-0.07026825467914181
],
[
-0.5878570709783747,
-0.23986851635696504,
0.003645824556715078
],
[
0.1620052223685593,
-0.3135203430506605,
-0.12548012811419088
],
[
0.03553779056623117,
-3.4080180652484406,
-0.22491497924705328
],
[
-0.8034132340149606,
-0.45522927553860704,
0.21079447962400732
]
] | null | null | null | null | null | null | null | 3.415617
| 1.32116
| null |
CO_1034353517451785637900356
|
1034353517451785637900356669176344995694640544715820276261170034404423746882816540717804101526483197159138204023700018062142482065269507783721847471134708
|
465208885087394388130135733891790708453263485735802539776051658884925238413884524784662260761937135499130523736444033769313678467672102066101944931034020
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5724901,
0.4397236,
0.091446
],
[
-1.9924193,
1.2395803,
-0.0610425
],
[
-1.9077106,
-1.2232965,
0.1100673
],
[
-0.7743239,
0.7180489,
-0.1183192
],
[
-0.7735943,
-0.7218268,
0.0077507
],
[
0.2692089,
1.561019,
-0.0031148
],
[
0.4136903,
-1.6004676,
-0.0278886
],
[
1.6689773,
1.241305,
0.0804641
],
[
1.7338755,
-1.2251344,
-0.1207593
],
[
0.0453658,
2.6028871,
0.1393981
],
[
0.2349515,
-2.6845278,
-0.0672635
],
[
2.2565225,
2.1144063,
0.2946991
],
[
2.4248975,
-2.0778993,
-0.2210472
],
[
2.3134655,
-0.0107496,
0.0516662
],
[
3.3566114,
-0.0623551,
0.280319
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4411"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4915206236884777873691881
|
4915206236884777873691881318189198855377236125661667117577925369642425817852969053079206050393296672126167187092104439022349861833644932984030311470089317
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.454414
|
[
[
-0.7736809948232447,
-0.976901003964824,
0.20687611811171266
],
[
0.5071449944731564,
0.8287231754368952,
-0.21953108882267997
],
[
1.7729968778328093,
0.4262992205935026,
-0.12386033300084075
],
[
1.448225386502752,
1.5370930028485204,
-0.01126657489952431
],
[
-2.2028596476756825,
-0.867222877067538,
0.1590535957175657
],
[
0.6641879873674842,
-0.6975249134622429,
-0.34393649573467977
],
[
-1.3843386103495385,
0.09911603431690144,
0.3974154455087797
],
[
-1.6784316964534154,
0.6456606165947841,
0.021622979211547114
],
[
-0.46325111800472213,
0.0514066404703535,
-0.1060425867539892
],
[
-0.31038359695814116,
0.44735655706705446,
0.18989655155843596
],
[
0.7128486894552061,
0.37928916685938524,
-0.13335798879245253
],
[
-0.6284187974993459,
0.12868372289392782,
-0.06780513766550779
],
[
1.1374355552145956,
-0.25877126821942575,
-0.1783368708764959
],
[
0.46790995728311957,
-1.7170959486987478,
0.34472325336116416
],
[
0.7335614980792516,
-0.02609669904841893,
-0.13596508759393988
]
] | null | null | null | null | null | null | null | 2.372755
| 1.272933
| null |
CO_2676136299756834840574076
|
2676136299756834840574076849853950680964996701118839353637597850667306264245226260324329712984267127064373034151839947313651068880239028735949146646879851
|
8287284243934106347063647256163149669487686705571438398117886713459189299723778125963747487312958511450161000532773211820180479054130503660255191342437174
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6002274,
0.3949416,
0.039367
],
[
-2.0040397,
1.2379909,
-0.0380372
],
[
-1.9387336,
-1.2699246,
0.0434401
],
[
-0.7606167,
0.7465025,
-0.0032943
],
[
-0.8196439,
-0.7698834,
0.0384707
],
[
0.3102539,
1.5843586,
-0.0185611
],
[
0.3724413,
-1.5763331,
-0.0007512
],
[
1.6571338,
1.2530015,
0.021868
],
[
1.7281204,
-1.2507658,
-0.0470187
],
[
0.0313862,
2.6519519,
0.0199596
],
[
0.2410509,
-2.6383385,
-0.1152273
],
[
2.2429344,
2.1651093,
0.0176721
],
[
2.4987793,
-2.0565913,
-0.1596064
],
[
2.3468691,
0.0116083,
0.0268389
],
[
3.4535654,
0.0481658,
-0.0195376
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5355"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4914591882628897970215148
|
4914591882628897970215148152182900191766654401176996580444376166958961664372457793600779835517615341526667575994969475701278519597683263716750396470852448
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.391344
|
[
[
-0.1131388320124755,
-0.0500799511394191,
-0.16866438005677653
],
[
0.21083047507097066,
0.8054444056650346,
0.09930115375842719
],
[
1.4858457707861472,
0.8103346442453394,
0.2582467631351028
],
[
1.7843560124530966,
0.4880416965490428,
0.011605960542321481
],
[
-0.7261258671779682,
-2.353572584111172,
-0.5984551590057228
],
[
-2.034370102647013,
-0.8746533657621126,
0.24117463686106327
],
[
0.12660112917676336,
1.2479981416658381,
0.7631908931367866
],
[
0.7573339196951808,
-0.5265413981796856,
-0.1383716403337744
],
[
0.4271271158736594,
0.40909339694502783,
-1.0562092580384723
],
[
-0.07530247504729985,
-0.2744858519222766,
-0.05484677675870665
],
[
-0.4582683197036545,
0.6502474649792549,
-0.12155148218847817
],
[
0.06000441008788187,
-0.23055598000687902,
-0.26265877649146613
],
[
0.11580249508776241,
0.05232709547127311,
0.20572940601559495
],
[
-2.1290021327136253,
-0.3275225719193984,
1.265198823107604
],
[
0.5652776413189448,
0.17280899866426927,
-0.4439369896055375
]
] | null | null | null | null | null | null | null | 2.534701
| 1.194121
| null |
CO_3742507205487634087668536
|
3742507205487634087668536279594109447033741862947419956869957613284623525082394841883863541198567145553123229531222365453653190917502174046709356859007042
|
359833756814324768725295379556393776160312397704434675687028018458218664047392506852419664583408939409991589989572256357084658918243020746222754397508215
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6181197,
0.5802309,
-0.1595819
],
[
-1.9496939,
1.3064024,
-0.1044587
],
[
-1.9132749,
-1.2870195,
0.1055955
],
[
-0.7425216,
0.6943513,
-0.0327161
],
[
-0.7947378,
-0.796658,
-0.0060753
],
[
0.2880756,
1.5421319,
0.0726593
],
[
0.4000032,
-1.5559387,
-0.0284709
],
[
1.6802891,
1.2518361,
0.0525353
],
[
1.7279469,
-1.2380382,
-0.1023922
],
[
-0.0035483,
2.5835312,
0.0688335
],
[
0.0806845,
-2.5820174,
-0.127667
],
[
2.3516931,
2.0993131,
-0.0313644
],
[
2.4380316,
-2.0632463,
-0.1298456
],
[
2.2846342,
0.0322202,
0.0586875
],
[
3.3827393,
0.0858138,
-0.0980209
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4510"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4914748651853151127611549
|
4914748651853151127611549048666703002078480583981813136558305218814452007022027372169709305191971149121060254662152906836923058860309425081336763683750247
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.39792
|
[
[
0.4131351714183396,
0.15996376630506717,
0.45620115260661714
],
[
-0.6601976349612629,
-1.6811107861488297,
-0.35198404923434007
],
[
-1.2378834210691407,
0.513536757412503,
-0.29259156174483486
],
[
0.7302550591653338,
-0.6530962474960675,
-0.07484481865019459
],
[
1.1023708476655971,
1.8523771228003842,
-0.08030584217520363
],
[
0.9848868509839758,
0.05893997329910892,
0.5821800747715857
],
[
-0.7590154212890395,
-0.2668753859928855,
0.6320851908828972
],
[
-0.8523207620247167,
0.7994331660221573,
-1.160889160014564
],
[
0.12983043499004554,
-0.6879552667767043,
-0.3301450973410129
],
[
-0.22408708396689656,
0.23690146308584437,
-0.08888818517260484
],
[
0.4107440452986323,
0.42616552321906737,
-0.1123572165927002
],
[
-0.6012062395950635,
0.16505969315373384,
0.3178655077198061
],
[
-0.032817563217144755,
0.13137309700275995,
-0.03654052087449555
],
[
0.6017461712995136,
-0.7989138031445435,
0.39486491098109183
],
[
-0.008494925483347402,
-0.253551928409742,
0.14570442710087692
]
] | null | null | null | null | null | null | null | 2.157075
| 0.981715
| null |
CO_5964019869812892054470879
|
5964019869812892054470879714898317088271403943474524999664216989163475015527583834300416744592449866267096199444938186288690368761851430519831875737166367
|
10358092251558882315417700754954535217259865889714220518729230183965573350548315742019343520372740278996149989941055086020824713828555724854417615871632066
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4859581,
0.2530489,
0.1556231
],
[
-2.00533,
1.1376678,
0.0488477
],
[
-1.979144,
-1.1693042,
-0.0810599
],
[
-0.7413514,
0.726213,
0.0172611
],
[
-0.7749209,
-0.7183518,
-0.0195922
],
[
0.3302342,
1.6039631,
0.0118472
],
[
0.3406369,
-1.5885707,
0.0753742
],
[
1.6788665,
1.2669714,
-0.0927399
],
[
1.6905526,
-1.2744494,
0.0218078
],
[
0.0435854,
2.6616813,
-0.0022046
],
[
0.1225676,
-2.6397093,
0.0680736
],
[
2.2861913,
2.1624209,
-0.0175511
],
[
2.3768917,
-2.1144879,
0.0488446
],
[
2.3120134,
-0.0011503,
0.0021981
],
[
3.3976709,
-0.0295239,
0.0539643
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5754"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4916736997877679411556706
|
4916736997877679411556706793127433989322418640742176055153415435459463407361498321002361181893744340578571752334536026925049042275761965343173463847247453
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.497664
|
[
[
-0.008577200790692172,
-0.001990033996401601,
-0.004648554864979451
],
[
-1.1119404943511353,
0.18990169376514504,
0.11323653393994741
],
[
1.6380910848209331,
1.4783587178177733,
-0.002941342237575493
],
[
2.4010351520356856,
0.6412228922048755,
-0.26911224591132143
],
[
-0.9187734993257448,
-0.7927482973003949,
0.0403971759062816
],
[
0.45308497534093406,
-1.1883331172207534,
0.17862997665891167
],
[
-0.8960398034650433,
-0.46251064023861915,
-0.08941269025692775
],
[
-1.8130752369231298,
-1.635823371662243,
0.14164208380072893
],
[
0.4408670922002358,
-0.13454069633553356,
-0.18776767798089009
],
[
-0.6291027109916493,
0.32199984191388076,
-0.09746538596329701
],
[
-0.14877946671288766,
0.05537642404973861,
0.09281683109831756
],
[
-0.28826696590252543,
0.36781176148479,
-0.08326261103290626
],
[
0.05990156595370091,
0.28841608989708784,
0.04690720959993644
],
[
0.2098688824163787,
1.3627619109983728,
0.3263244377561902
],
[
0.6101639636822253,
-0.4911578738147259,
-0.20515347886418162
]
] | null | null | null | null | null | null | null | 2.499712
| 1.080091
| null |
CO_2877127995624170236738859
|
2877127995624170236738859688825738544406998511430903092283744583752586187823571736568235480874469747141759954221292288899914071577459309388030719194509842
|
8756823161240867700487107825658995721633776781738364448388763829026596385317611019940493111577848370069456494548681152765154760379386449825877210605031774
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.58526,
0.4137564,
-0.0181661
],
[
-2.0130584,
1.2284763,
-0.0196995
],
[
-1.9351008,
-1.1986768,
0.0251385
],
[
-0.7470953,
0.7142119,
-0.0271441
],
[
-0.784577,
-0.769049,
-0.0042718
],
[
0.2872196,
1.5602123,
0.0342326
],
[
0.3714008,
-1.6208529,
-0.0051552
],
[
1.6335238,
1.2327979,
0.0255051
],
[
1.7136687,
-1.2474176,
-0.0216504
],
[
-0.0467591,
2.61174,
0.0276369
],
[
0.1086313,
-2.6743492,
0.0418405
],
[
2.2289932,
2.1545164,
0.0029206
],
[
2.4401454,
-2.0529619,
-0.015772
],
[
2.3235959,
0.0515765,
-0.0040827
],
[
3.4245591,
0.0111064,
-0.0872731
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4735"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4918848192312169936210355
|
4918848192312169936210355166283087872460624453892556310590955934935280738438748212103299381823093621314430486612663824709690074800528867698531285798509772
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.615824
|
[
[
-0.5858721791886822,
-1.8726014217870703,
-0.1893103399936045
],
[
-0.42382581916645057,
1.8419127321474715,
-0.17561664352740952
],
[
2.4797160568908305,
0.30536994541681933,
-0.15097518897765116
],
[
5.248619534685106,
-1.0660720105064267,
0.25270346430274904
],
[
-3.0699693961956216,
0.26420143850418054,
0.6353504921431427
],
[
-2.696583482638223,
-0.8849326369734997,
-0.9146340229249611
],
[
-1.7790955349897404,
3.2778379602021803,
-0.6018490154336945
],
[
1.1055281625849527,
0.6812961090884871,
0.6608661218334392
],
[
2.8091463874992852,
-0.3990249562087117,
1.0289041404134274
],
[
-0.5941717008170858,
1.1435496389916537,
0.3904477554180195
],
[
0.45528583981240656,
-0.46632615761673274,
0.01596140962488519
],
[
0.10208308758802216,
0.11839930947583167,
-0.12984586161017267
],
[
-0.20841363791771808,
0.05554611687113719,
-0.34758746249810396
],
[
-2.5685682466164717,
-3.1213708944592655,
-0.02660063530590564
],
[
-0.2723004140709312,
0.11973628322018416,
-0.4478090712574507
]
] | null | null | null | null | null | null | null | 5.361751
| 2.220395
| null |
CO_4684503931628851079994730
|
468450393162885107999473076314510749201964982411745706802777181772275474904322440900817582039374513612079132877951069048997369021884209957182266819078394
|
11489980915343080708685068160853354325325920393385090431383039274328456401404344037168375013606607472700002429026523263882403267145758402130334433296370896
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.507253,
0.2593815,
-0.1699757
],
[
-1.9799897,
1.185195,
-0.1699953
],
[
-1.9055178,
-1.2647416,
0.1528832
],
[
-0.6784044,
0.7068426,
-0.0018981
],
[
-0.8063689,
-0.7278384,
0.1010653
],
[
0.2762267,
1.6467267,
0.0731682
],
[
0.3360376,
-1.5091465,
-0.1343255
],
[
1.6688968,
1.2812569,
0.1375254
],
[
1.7144617,
-1.3007498,
-0.0775003
],
[
-0.0761373,
2.7118427,
0.169512
],
[
0.1227402,
-2.5822185,
-0.2834437
],
[
2.3970612,
2.0929455,
0.1130661
],
[
2.3529111,
-2.1200778,
-0.3833813
],
[
2.2017442,
-0.0270402,
-0.0101023
],
[
3.2652179,
0.0504268,
-0.2361833
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_1870"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4922943508601874134721746
|
4922943508601874134721746832676528853808273771613594082270732485344783805163197990632664508620747832513466355587258851186413321395380886836758956348266084
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.769054
|
[
[
-0.21835352348630793,
0.8489577588369992,
0.16408781608572373
],
[
-1.712611944448458,
0.6038596182569324,
0.4329480938683018
],
[
-1.5389236284369414,
-0.0976865008517861,
-0.5368823758715814
],
[
-1.2204564825321766,
-0.24957700262364785,
-0.05873942723745604
],
[
4.045965371779653,
-0.8032126879533078,
0.8580800335388505
],
[
-0.31514528037071965,
0.5968919281661722,
-0.584890017707254
],
[
-0.7300647975170991,
-0.10403198393075139,
0.5067747555901049
],
[
1.3951938087123388,
-1.7235648447387302,
-0.8283889320008071
],
[
-0.7619670479400332,
0.6963062104721984,
-0.9880133126630771
],
[
0.5483700656595946,
-1.4684651121095647,
0.27332371320603177
],
[
-0.1223588086417987,
-0.8405399664542876,
-0.5402093836123353
],
[
0.44431237069529805,
-0.20340512858310525,
0.5980334980555808
],
[
0.010186711490624214,
-0.261578913082566,
0.6396390925384888
],
[
-0.2603756367126488,
3.1243173789035503,
-0.16015917016001102
],
[
0.4345164669145614,
-0.11820390562088785,
0.22464244229147376
]
] | null | null | null | null | null | null | null | 4.213228
| 1.542628
| null |
CO_5977907603199832724895514
|
5977907603199832724895514770318752820223631708754102141072152196547996525208198309293995664948067735480898070239593192574332171660971484205458094256784635
|
3990613935185130072045550484320712001938166618032289154565717862924869764487337053030749158978684295774012421944245355344362193488754106615732808051934987
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8206982,
0.8447375,
0.3087104
],
[
-2.0178406,
1.3872997,
0.279943
],
[
-1.945463,
-1.3234759,
-0.2158093
],
[
-0.8408361,
0.6865317,
0.0378919
],
[
-0.7842234,
-0.8209883,
-0.0379915
],
[
0.2804678,
1.4711168,
-0.2065784
],
[
0.3934827,
-1.6268195,
0.0224464
],
[
1.7161646,
1.2313058,
-0.1954319
],
[
1.6993697,
-1.1964547,
0.1339923
],
[
0.0900717,
2.5040997,
-0.1723175
],
[
0.1961363,
-2.7146922,
-0.1165271
],
[
2.3536406,
2.1142227,
-0.0850454
],
[
2.371486,
-2.0184131,
0.4365897
],
[
2.3511188,
0.1020198,
0.1018857
],
[
3.4296875,
0.0887132,
0.3181725
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_1306"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4921351117668101813700725
|
4921351117668101813700725312957795879168730881750538124239729695504617706952444402253491408973320592118008504543455077446064245235457587014550103833651109
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.461148
|
[
[
-0.06429301048322794,
0.15958324300859764,
0.07979162150429882
],
[
0.06186588891655726,
-0.11358620399616272,
0.1818952779191572
],
[
-1.0105361780487077,
-0.15712526820167266,
-0.18406528915037548
],
[
-0.8033052476740705,
1.2945556812095593,
-0.7744934634832743
],
[
0.8620601015316537,
0.22516180516908763,
0.921889676591428
],
[
-0.6307225061049994,
0.3578101694356915,
-0.514277235178606
],
[
-0.19287903144968388,
-1.647907557428506,
0.11938661316396892
],
[
1.0410911703138712,
0.7576527365111418,
0.5497841725045829
],
[
0.7862794012604125,
0.4991282942137503,
-0.13988344910623451
],
[
0.02486771164495644,
-0.4101526915270917,
0.16683889667506444
],
[
-0.2353485166597118,
-0.4308603579444283,
-0.21720681139019027
],
[
-0.38049758543601153,
-0.28627693190612385,
0.20119397969821456
],
[
-0.014259339204190284,
0.23391898319459647,
0.26779069878709605
],
[
1.251520553261536,
-0.799823973732045,
-0.7161911238160873
],
[
-0.6993966767043363,
0.31849285693831,
0.055988346648115334
]
] | null | null | null | null | null | null | null | 1.709097
| 0.907332
| null |
CO_1082877891171629979051172
|
10828778911716299790511729870648765976819825599788580376253612171335559975235675902046873212586498842098446122221379734831192406544311815837815785280684551
|
2411809804639313592450088003449509205324401101435655106663857483846914966158604115820699344563936104603101721231830460972539885627878634996215679339877504
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6161945,
0.4688802,
0.0203352
],
[
-2.0145182,
1.2555038,
-0.0644579
],
[
-1.9675827,
-1.2447408,
0.0979971
],
[
-0.7874905,
0.7470727,
-0.0908408
],
[
-0.7902005,
-0.7791678,
0.0384441
],
[
0.2989511,
1.5904519,
-0.0155409
],
[
0.3856184,
-1.6665246,
-0.0442749
],
[
1.692034,
1.2687935,
0.1238553
],
[
1.728145,
-1.2512383,
-0.0794078
],
[
0.0386903,
2.6284109,
0.1173305
],
[
0.1231055,
-2.7319079,
-0.1119302
],
[
2.3015637,
2.115928,
0.3903744
],
[
2.45704,
-2.055063,
-0.0455635
],
[
2.3304571,
0.0366425,
-0.0241206
],
[
3.3913789,
0.0937238,
0.096647
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3976"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4925110608137323399173297
|
4925110608137323399173297021257789009520983854781018443688738164572082992303905786011575398187647236697907854131877314967584158291247092241774658489113448
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.391945
|
[
[
0.37790077104794223,
0.34100029570381335,
-0.01490725724953034
],
[
-0.446014441115993,
-1.1483370334377776,
-0.3078742000841257
],
[
0.45650968500916006,
-0.038921362580784796,
-0.32167588289121074
],
[
0.9454358411121592,
0.7517751942426999,
0.8309034710815315
],
[
-0.1915369154986223,
0.5858978902222274,
0.571196321241059
],
[
-1.0900192671504636,
-0.6523300586964194,
-0.5011080437967339
],
[
-0.443988411672628,
0.46304542973636015,
0.09389669450721765
],
[
0.9548049417360447,
-0.07204745820047244,
-0.36350259226260767
],
[
-2.414996243250751,
-1.2856956590498694,
-0.4196760583522487
],
[
0.31231706668074327,
0.5619557757848996,
0.10995066385286571
],
[
0.9981023222262293,
0.3807804068050092,
-0.18080513009683902
],
[
-0.5138555742284641,
0.1717188508419511,
0.12714620308792246
],
[
1.0426749699802582,
-0.04189355805861458,
0.21774674309464032
],
[
-0.2521532481848809,
0.5075615132165893,
0.1448816740274292
],
[
0.26680853730566784,
-0.5230549820309511,
0.014341614511535053
]
] | null | null | null | null | null | null | null | 2.767914
| 0.998791
| null |
CO_6454920101872153243218796
|
6454920101872153243218796873283664498521216997294959894110105974842126029457641267077843257269028637674966810010676884190391751942322768578117451859492247
|
11367037309121925283319682576016583909252077746050252795606698052753077119748864797488483268894556108168664438720307655030734297400572740286391853411237662
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5382307,
0.3448331,
0.006939
],
[
-2.0129905,
1.1812279,
0.0263958
],
[
-1.9203298,
-1.2512561,
-0.0497975
],
[
-0.7482977,
0.7480914,
0.095738
],
[
-0.784089,
-0.7433179,
0.0584322
],
[
0.3108925,
1.591593,
-0.0694813
],
[
0.3634439,
-1.5870645,
-0.0094829
],
[
1.7136804,
1.2720717,
-0.0554496
],
[
1.6704006,
-1.2586635,
0.0068503
],
[
0.1218088,
2.6768577,
-0.1135301
],
[
0.2535574,
-2.647051,
-0.1563804
],
[
2.3063945,
2.1799525,
-0.0525907
],
[
2.4670844,
-2.0361652,
0.035838
],
[
2.3048584,
0.034134,
0.0322538
],
[
3.3974465,
-0.0616104,
0.0663506
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5476"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4929449657247059210211745
|
4929449657247059210211745370231394022696726727945127058296740241311764661109611984062152036983998076835071478745065659926785868045706868443812770234635491
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.139662
|
[
[
-0.6837540838954121,
-0.6790695335834693,
0.3950654570427447
],
[
0.26041163215961205,
1.5181336867122601,
-0.6821959952625706
],
[
-0.48803655434233373,
0.7914010391426243,
0.09833441889712614
],
[
-0.4543859536383232,
-0.9085970722485387,
-0.07171835697109336
],
[
-0.5641874934966264,
-0.9308885383322621,
0.7259818853901148
],
[
-0.5386358683593666,
-0.8956901334088282,
-0.5174139812711253
],
[
1.4609420636942276,
1.4123327836735964,
-0.18071257037607613
],
[
2.5479531399198976,
-0.7194050030092424,
0.455872051377238
],
[
-0.19922451452864917,
-1.9415018494816054,
0.014501022919515544
],
[
-0.842185472601183,
0.7320445471000825,
-0.048239041137579895
],
[
-0.17734442498164968,
0.08708327061772897,
-0.14877946671288766
],
[
0.11886210807964603,
-0.10495758113838005,
0.3282527652720832
],
[
0.718407414907687,
-0.09207635333221464,
-0.1270279323336143
],
[
-0.512780853026273,
1.638265919849041,
-0.07131212264107857
],
[
-0.6453160887452778,
0.09523366825157016,
-0.16896262804590131
]
] | null | null | null | null | null | null | null | 2.686527
| 1.245901
| null |
CO_7422246356085806465158005
|
7422246356085806465158005143928623743594363185327177220507145471587600813125051585185230042350682315558663371546875318173472532102531302706974177596633745
|
175827609374119989836493213107070114393695448741141374895394134366516798728287876420915130395352005328708719724612570509155252299726640276127393371982796
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.687911,
0.580972,
-0.0777898
],
[
-2.003156,
1.280454,
-0.3285276
],
[
-1.9494914,
-1.2452856,
0.4066283
],
[
-0.801652,
0.6695117,
-0.094965
],
[
-0.8257644,
-0.7821866,
0.1412411
],
[
0.2820556,
1.5120253,
0.038451
],
[
0.4167879,
-1.5359241,
-0.1958715
],
[
1.7092282,
1.238719,
0.2715359
],
[
1.7525953,
-1.2555338,
-0.2460731
],
[
-0.0858918,
2.5705762,
0.0360905
],
[
0.1194954,
-2.5574709,
-0.4478314
],
[
2.3250058,
2.0683429,
0.615329
],
[
2.5058529,
-2.0116006,
-0.5262146
],
[
2.316592,
0.0551609,
0.0314166
],
[
3.3884059,
0.0785551,
0.0729696
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_1155"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4938754991354803696794993
|
4938754991354803696794993095032378229112447384686445899802855781392895936991886221692259189784191650721677495281086187146009852848127510509407591613690342
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.429786
|
[
[
0.2231820555861041,
0.7655511660162397,
0.017828030660269643
],
[
-1.0665810889706224,
-0.11241892307320879,
-0.004052058886729875
],
[
1.7580330563094793,
-0.1853302720008013,
0.05654884717940156
],
[
0.9716405265014679,
0.48385079808116865,
0.43692301965439595
],
[
-0.7519346026506805,
-0.044917175603534844,
-0.28357213117716457
],
[
-1.1461207423461777,
-0.43455760456823384,
-0.27141081231026587
],
[
-0.25711033545240325,
-0.878227199424901,
-0.012742388225021105
],
[
0.4421372172573707,
-0.13599079862748512,
0.09883321294790381
],
[
0.042366641075847006,
-0.5552092005826286,
0.4842416057910563
],
[
-0.17071097832697762,
0.19730647142617425,
-0.2626999141451385
],
[
-0.4096693240964412,
0.4567050888641039,
-0.1730044025192131
],
[
0.3350970424018262,
-0.1004170126142906,
0.31886309582136146
],
[
0.08068122326496414,
0.2358061730568171,
-0.004879954166886614
],
[
0.1437658151715658,
-0.010834629535964271,
-0.07054079163472136
],
[
-0.1931618528186815,
0.32080684995738157,
-0.3301502395477219
]
] | null | null | null | null | null | null | null | 1.768679
| 0.759024
| null |
CO_2987007603171444294969900
|
2987007603171444294969900297830346633564530795297729053063547133853142407625338324965357638371284210457385937711689062126178560557094101947211274128034336
|
611254296407153002967173714944639680778412196733511415521453569721784328285117518204978692308336385677893289882204675206984111852365535421004591941738510
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7095855,
0.6574158,
0.0403903
],
[
-2.0269235,
1.3411655,
0.0574201
],
[
-1.8732398,
-1.3230794,
-0.0499086
],
[
-0.7910487,
0.7547305,
0.0464512
],
[
-0.7915606,
-0.7387188,
-0.0045674
],
[
0.278351,
1.5813815,
-0.0764211
],
[
0.3760883,
-1.6149992,
-0.0063027
],
[
1.6771692,
1.2342979,
-0.0038213
],
[
1.7091647,
-1.308596,
0.0489668
],
[
0.0282929,
2.6384749,
-0.2212967
],
[
-0.0007927,
-2.6227979,
-0.0950648
],
[
2.384752,
2.0651182,
0.0572734
],
[
2.4352738,
-2.1152416,
0.0447467
],
[
2.2904783,
0.0036212,
0.0057617
],
[
3.3684832,
0.0716739,
-0.0902561
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5807"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4927444020095032827282393
|
4927444020095032827282393139012765846462626407193569290975515518943486936534007624134081270233816162916493009587279286843560556601127106572540663227225589
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.763715
|
[
[
-0.15965009169581526,
0.670266075697579,
0.1252384443988656
],
[
-0.594084283303032,
-0.1182399010678512,
-0.40218227112806726
],
[
0.9185986642976371,
0.13195930856759142,
-0.03504413872216256
],
[
0.30923174265531445,
-1.0705200193097533,
-0.2839320856467979
],
[
0.36647478774043746,
-1.5680799404772439,
-0.3673746739145209
],
[
-1.3500863714605693,
1.902827312822855,
0.1596758027293605
],
[
-0.8777592586143774,
0.9474875815890693,
0.7406268900974836
],
[
2.9646055807272265,
-1.3668448231253572,
0.2407581181176304
],
[
-0.2872848044210973,
1.9108645819090972,
-0.11874897953204695
],
[
-0.004082912126984164,
-0.13129596390212422,
0.12159261984215053
],
[
-0.6354636206907418,
-0.6029340210493037,
0.14098902354867981
],
[
-0.5588653095527618,
-0.7670218371350274,
-0.4672311859975252
],
[
0.442486887313586,
-0.35756334351365715,
-0.26601149526576545
],
[
-0.1951313179882469,
0.6243101743388164,
0.15198820369933363
],
[
-0.34412161517620554,
-0.2063927506810622,
0.26167147280332886
]
] | null | null | null | null | null | null | null | 3.273395
| 1.206478
| null |
CO_1323128580721292080808672
|
13231285807212920808086726770112576777056316463630839995932545058535153757912967316123984159327743065530098361022076948266724202125155314846678415714681271
|
8235671844577352212174331520957726619877990353789591421129600905089537794219302505670963986663460921128085314965734171278882152187386562263714303691045067
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0723931,
2.167435,
-0.300207
],
[
-2.0518943,
1.1835088,
-0.3643631
],
[
-1.8181716,
-1.3699517,
0.451748
],
[
-0.7877581,
0.6980497,
-0.1089053
],
[
-0.8002877,
-0.8086651,
0.0711527
],
[
0.2590553,
1.5857971,
0.13402
],
[
0.3645494,
-1.5589339,
-0.2248053
],
[
1.7041771,
1.2297398,
0.2849371
],
[
1.669377,
-1.1507068,
-0.3235369
],
[
0.0180894,
2.6396904,
0.2306502
],
[
0.0727012,
-2.6230989,
-0.3571614
],
[
2.32403,
2.0684145,
0.4840422
],
[
2.3838498,
-1.9478579,
-0.6188758
],
[
2.3020968,
0.046554,
0.0828798
],
[
3.3601236,
-0.0452691,
0.2818379
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3240"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4935639912347942774357791
|
4935639912347942774357791002650525317131501954613207397129227880670146463989023905814853865282106584078215813524042009725214505286494785184165938807795666
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.369652
|
[
[
-0.5055406259799334,
-0.1015842935372445,
-0.14711339173915608
],
[
-1.4981973513012807,
-0.3703520115990597,
-0.1261691838132033
],
[
0.5024193065075412,
-0.14873832905921527,
-0.47244024139379087
],
[
2.640857388532269,
0.2532433960071991,
0.2243133410620947
],
[
-0.6739324690811302,
0.5110787826055782,
1.2225287918359231
],
[
-0.8686164150856901,
-0.2954043488146842,
0.2631421439221166
],
[
1.2574186643568142,
-1.0990489821315519,
-0.814150161623453
],
[
-0.30347761334788964,
-0.4447648848856943,
-0.22850938173667792
],
[
-1.1622209915522073,
0.2831710390538588,
-0.1249813340634132
],
[
0.26658228021046976,
0.885626834879221,
-0.09063139324697214
],
[
-0.1881327746572325,
0.05782411444324549,
0.16718856673127971
],
[
0.2871665336667892,
-0.36425849664883775,
-0.2166977329259945
],
[
-0.63152983255832,
-0.17203766765791204,
-0.013153764761744948
],
[
0.04096281864427688,
1.4756590592955232,
0.16427807773395853
],
[
0.835875984969181,
-0.47059933139195176,
0.19219511795738048
]
] | null | null | null | null | null | null | null | 2.662438
| 1.090472
| null |
CO_1015025992290893080922732
|
10150259922908930809227329015181440242722438611740303944143245885746822820899044307945601418715042529373552125445452791928638210420843223125020281158712782
|
13362238892338361309507363958854605365940156321593237192412336619295966636793933636004599432924799829525534009467128937085705936079002230800992794648902214
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6176186,
0.3775912,
-0.0527509
],
[
-2.0472086,
1.1964501,
0.00961
],
[
-1.917297,
-1.2660584,
-0.0407455
],
[
-0.7358273,
0.7499323,
0.0675406
],
[
-0.7886545,
-0.7518337,
0.0780192
],
[
0.3118546,
1.625845,
-0.0212614
],
[
0.3703769,
-1.6195773,
-0.0359799
],
[
1.7010272,
1.2593673,
-0.0695571
],
[
1.6653517,
-1.2381956,
0.013518
],
[
0.1304615,
2.7176091,
-0.1229787
],
[
0.0891142,
-2.6681258,
-0.052867
],
[
2.4167854,
2.0654518,
-0.2221366
],
[
2.2989613,
-2.1196372,
-0.0115313
],
[
2.3227054,
0.0445592,
0.0450599
],
[
3.4314526,
-0.0421159,
0.090639
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5184"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4935941355273464143252937
|
493594135527346414325293767512857508638517347059504706237596844232185500275657905310879285350612722944763131479233154534166402986313449505941429185726885
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.053425
|
[
[
0.3904528976247286,
1.0928886184941122,
-0.25780967556483375
],
[
-1.7787921447939063,
-0.7256527841607358,
-0.22309978027875932
],
[
-0.07857291851425442,
0.4473154194133821,
0.04193469571228697
],
[
3.5636726623313257,
2.629919914862124,
0.5217025816664713
],
[
0.9222136356140981,
-1.6084874007969436,
0.3820196786218898
],
[
-4.019359594267039,
-0.13840249357402865,
-0.4913378510495426
],
[
0.43143114288913265,
0.1486149160981981,
-0.6407138137406798
],
[
0.8191072488909754,
-2.182717623996341,
0.7366365376912624
],
[
-0.21194119172012502,
0.7329238644473297,
1.0008791138491153
],
[
-0.16484372047195384,
-0.9642923131142381,
0.03489501472760017
],
[
-0.413176309072012,
0.09886406618815809,
-0.2566783900888432
],
[
-0.24025932406685274,
-0.024615743516213085,
-0.22095033787437723
],
[
-0.5356790995016641,
0.35785130708936386,
0.08517551192867215
],
[
1.3697861653629326,
0.1270330745403234,
-0.8062003100512647
],
[
-0.05715562757106925,
0.009559362272120352,
0.08883162089880532
]
] | null | null | null | null | null | null | null | 4.459643
| 1.508422
| null |
CO_2863515733910715879478998
|
2863515733910715879478998578175373574851535790214109915388634365052830959789831564847924250920227591991159519568844683291113901326502796513519433101652195
|
12147355468847415451665517832304737284687450178810035530939347409027046728935059959089224915968607200488505870704301075610117711424401787703508433711983091
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7283468,
0.6666336,
-0.0119599
],
[
-2.036895,
1.2745323,
-0.2710528
],
[
-1.8893597,
-1.2703217,
0.3461982
],
[
-0.7832661,
0.743745,
-0.0154985
],
[
-0.7810023,
-0.7710891,
0.1027551
],
[
0.2446211,
1.5501888,
-0.0004853
],
[
0.3788493,
-1.5356096,
-0.2804692
],
[
1.6646334,
1.1686743,
0.1788312
],
[
1.7013702,
-1.2295865,
-0.1090085
],
[
0.008947,
2.5839667,
-0.0799984
],
[
0.0657939,
-2.5271783,
-0.6138027
],
[
2.2607851,
2.0761907,
0.2391419
],
[
2.331899,
-2.080289,
-0.2970291
],
[
2.3714234,
0.0059457,
0.0804464
],
[
3.4466491,
0.0191119,
0.2116109
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_918"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4934670693338985763564807
|
4934670693338985763564807545950526156278618643292339043932898030161357648581636839808040089254070105442200981898094674533581204699183899218094178296556611
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.442484
|
[
[
-0.1581742783703185,
-0.07723080256319288,
0.09940399789260815
],
[
2.909707381901429,
-0.5026507058094483,
0.003764095311023183
],
[
0.08211589893678854,
-0.38588147586038485,
0.5027484077369202
],
[
-0.10787835454911936,
0.6786427304266183,
-0.0912895957057303
],
[
-0.640307579410665,
1.0447472792840042,
-1.2256912489619876
],
[
-0.5995710178615862,
0.046644957057774994,
0.28075420190060624
],
[
0.16932772472224375,
-0.7228194282640502,
0.46829048057958916
],
[
-0.8433836067643912,
0.27431615910087803,
0.3321145625105783
],
[
-0.009363958417176526,
1.2683869912672139,
-0.46703063993587235
],
[
-0.007368782214065876,
-0.3236556324741942,
-0.13896813631202395
],
[
-0.1765679517685834,
-0.21989104329231335,
0.15559289060237633
],
[
-0.7468283913885956,
0.0005193628776138545,
-0.2080536834480847
],
[
-0.04248491183015511,
0.05308814206421222,
0.0009153127942105554
],
[
0.44825130103442884,
-1.2302626707263313,
0.3760135811857216
],
[
-0.2765324501924778,
0.09261114282995565,
-0.08861050601031625
]
] | null | null | null | null | null | null | null | 2.952807
| 0.883016
| null |
CO_7084305531697985258968864
|
7084305531697985258968864561795663441511948483079962576181530860309873023143944767381735909867841723386109700184362928679875511668409303409540180131404354
|
1144255839133292752971356168006450459647198596756801571236093565810591298488733768521536203435588536073345126924830805367651138867545299297777880202374839
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5647897,
0.5126761,
0.0352332
],
[
-1.8909657,
1.2483629,
-0.0100689
],
[
-1.9789743,
-1.2733694,
0.0505791
],
[
-0.7301014,
0.6795481,
-0.0558622
],
[
-0.8269046,
-0.7886223,
-0.0743237
],
[
0.2957827,
1.5640185,
0.0253285
],
[
0.352686,
-1.6186263,
0.0150746
],
[
1.6491193,
1.2898727,
0.0444089
],
[
1.6752399,
-1.1994703,
-0.0387217
],
[
-0.0221278,
2.594492,
0.0250804
],
[
0.1269474,
-2.6844604,
0.1149511
],
[
2.218798,
2.2055341,
0.0072099
],
[
2.3833322,
-2.0279998,
-0.0294312
],
[
2.2944034,
0.0522821,
0.015589
],
[
3.3722154,
0.0761749,
-0.0337365
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3871"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4931540563470670644001391
|
4931540563470670644001391689216153184591696813405647285291444852819100177111898062760001628635439670195005280408809145744127396316477972776724925871005473
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.383515
|
[
[
1.0156423893107922,
1.0798942621403478,
-0.12543384825380946
],
[
0.7706522350716154,
-1.5250036748755484,
0.11390502081212367
],
[
2.446553965824179,
0.5136087483064298,
0.0675171740898011
],
[
-3.211493209242042,
-0.674117588522656,
-0.10402684172404235
],
[
-0.706852876432456,
0.3865242516990159,
0.23678833453824527
],
[
0.008752035818799806,
0.9090547286456441,
-0.4811768505924636
],
[
-0.2846468523793556,
0.14905714587517627,
-0.2156384383439306
],
[
0.28528962821798665,
0.6542223907653492,
0.2327774133051878
],
[
0.4334674567459157,
0.4020691425804681,
0.13646388164471754
],
[
0.11815248355379737,
-0.3873624313925907,
0.1562408086477164
],
[
-0.28699684084539057,
0.1653887943831129,
0.018851329795370207
],
[
0.3748565846761858,
-0.27713923058414547,
0.19175288818040231
],
[
0.20857304632569854,
-0.17649081866794766,
0.15176708881084458
],
[
-1.0396307836085015,
-1.490412050343782,
-0.2190528635987385
],
[
-0.13291061680876534,
0.26936935624677383,
-0.1608636524791506
]
] | null | null | null | null | null | null | null | 3.28313
| 1.09003
| null |
CO_2610745108458010151085920
|
26107451084580101510859209679752832718118255365894732643951632037096978775797317739184316665054426194442656500485668713802953297734552465560603006607842
|
11533383406737850590623114563487378046890685197517991577310703978827814991129522900811081911899670283073622483203317204205593567429972316016205741269429462
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5770315,
0.4869048,
-0.1733343
],
[
-2.0031703,
1.2436318,
-0.0165037
],
[
-1.8480267,
-1.2645579,
0.0166279
],
[
-0.8023316,
0.7491865,
-0.0190097
],
[
-0.7504146,
-0.7097551,
-0.0065498
],
[
0.3048118,
1.6053907,
0.0371432
],
[
0.3835292,
-1.5875399,
-0.0200295
],
[
1.6795941,
1.2261949,
0.0608279
],
[
1.7234492,
-1.3183977,
-0.0229919
],
[
0.0881128,
2.6520027,
0.1728813
],
[
0.0153318,
-2.6084047,
0.0183098
],
[
2.4295253,
2.0080465,
0.1790086
],
[
2.4261139,
-2.1582662,
0.0190015
],
[
2.2645172,
-0.0345024,
-0.0542173
],
[
3.3472322,
0.0387931,
-0.1221282
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_6561"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_4931848721068310975565260
|
4931848721068310975565260736043332845019260625133923044213332286043754678228950606101661131434634206816629673420566576785011407044812018612120049666955154
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.507827
|
[
[
0.004638270451561354,
-0.030030487180840698,
0.0013112627108072565
],
[
-0.03232905357978518,
-0.03303867810563381,
-0.012814379118947776
],
[
0.10042215482099966,
0.13813509882515818,
-0.008690329338291228
],
[
-0.18411156901075693,
-0.2712616883157035,
0.045081726218224386
],
[
0.20401190897477295,
-0.17960185372692175,
0.0013061205040982085
],
[
-0.0026636630752868975,
0.35580985102587176,
-0.0653780160988371
],
[
-0.3387788624055046,
0.20436157903098817,
-0.009554220065411304
],
[
-0.2873465109016059,
0.08019785583431362,
0.09223061953348609
],
[
0.15574201459693873,
-0.09858124481916045,
0.02678575474743137
],
[
0.1445474305913411,
-0.09941428230602624,
0.008824026712726479
],
[
0.09713628473391794,
0.023026801643117233,
0.0063557674923834075
],
[
0.0345247758445487,
-0.006967690090760127,
-0.019679225075526944
],
[
-0.05485706117212475,
-0.0053838904243733235,
-0.007682456823317809
],
[
0.12526415543241085,
-0.013112627108072565,
-0.07470597906905029
],
[
0.03316209106665097,
-0.05870857399720176,
0.016609327670225247
]
] | null | null | null | null | null | null | null | 0.39576
| 0.179716
| null |
CO_6313082927314956330642053
|
6313082927314956330642053115223631371037002906384704074674627423967924838789206767484100244644211444701536930178855560796857885725339306452574339871679665
|
2830630630128548259075262621695195467519155207885165070571283778741571561735321883163789238709377786073925574325364130915038752076018268894369909834276077
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0020172,
1.6788956,
-0.0042074
],
[
-1.1549474,
1.2258496,
-0.003658
],
[
1.1577387,
1.2338963,
-0.003658
],
[
-0.7437128,
0.0017053,
0.0005866
],
[
0.748783,
0.0066366,
-0.0001532
],
[
-1.6027675,
-1.0979935,
-0.0035737
],
[
1.6002266,
-1.0983218,
0.0006895
],
[
-1.262971,
-2.4518438,
0.0042595
],
[
1.2610457,
-2.4546298,
-0.0006949
],
[
-2.6590588,
-0.8595286,
-0.0025172
],
[
2.6628075,
-0.8520268,
0.0028833
],
[
-2.1066103,
-3.1392567,
0.0001909
],
[
2.1047366,
-3.1411003,
-0.0041592
],
[
0.0013663,
-3.0650831,
-0.0039565
],
[
0.0049735,
-4.1543618,
0.0008531
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3476"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1004014176642830559410295
|
10040141766428305594102951980771021511597396718259160781546705322976093891979104233640892257017027188895821339291057249451765093323857593857055318779733244
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,441.476957
|
[
[
1.447716308038556,
0.8350532318957332,
-0.05672882441421825
],
[
1.7088478491374346,
-2.094425934801986,
-0.6317200942065548
],
[
-0.8842127280342328,
-0.4113765367238452,
0.5233120923664034
],
[
-3.278830406097027,
0.7827981273183869,
1.428900973690149
],
[
-3.6214247858806448,
0.943399527255376,
-0.6757785212896785
],
[
1.569350065534379,
-0.5817327027878986,
-0.7706625194850335
],
[
1.6230861256439313,
-3.2899529992086975,
-2.2174789413495057
],
[
-1.0107521507304875,
2.969115296011062,
-1.340948670138591
],
[
-1.496824382109965,
2.0344729467811944,
1.779902861443061
],
[
0.9508197315365324,
0.8902393942972371,
0.4670820620029629
],
[
-0.6409914929029684,
0.14217687329846992,
-0.006679726515053436
],
[
-1.0730139895636415,
-0.8646672003331412,
0.30209435974315574
],
[
2.485357057650656,
-1.9289805761450736,
0.16115675826156636
],
[
3.4068404999120694,
1.3782245265724806,
1.4883757364869987
],
[
-1.1831909105117053,
-0.8059020620621399,
-0.4528998558994083
]
] | null | null | null | null | null | null | null | 4.286655
| 2.514481
| null |
CO_1237168585062704101834928
|
12371685850627041018349288193434371352584232721929393383337361760464197304713759500234684224155689641173770559245783867061231873867287140951254477687474448
|
6558916549007931760489981041013531681263072846171707838897643875565030277819758932066908558656328188800367497907493132024908379355716116028109800565948639
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5426284,
0.5033817,
0.0676226
],
[
-1.9405979,
1.2485839,
0.1389822
],
[
-2.082556,
-1.2853948,
-0.0628979
],
[
-0.7830122,
0.6964331,
0.0876906
],
[
-0.9368562,
-0.8102954,
-0.1400723
],
[
0.3514385,
1.5407216,
-0.0142352
],
[
0.4312137,
-1.690411,
-0.2197739
],
[
1.7166982,
1.3222176,
-0.1872183
],
[
1.6883774,
-1.1924939,
0.2551064
],
[
0.2199551,
2.6374742,
0.156967
],
[
0.1346271,
-2.7358502,
-0.2647268
],
[
2.2311203,
2.2050787,
-0.445313
],
[
2.5556243,
-2.0565483,
0.3735505
],
[
2.4070667,
0.1354684,
0.1405804
],
[
3.3745862,
-0.1302024,
-0.2255314
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2227"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1004271678058573068037078
|
10042716780585730680370781038494690548928166225443451036339261990300818962705732633217855902585118245723444696609942611391753321637101014491347108286638030
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.380776
|
[
[
0.08819912947359242,
0.2823997080475016,
-0.11166816089368777
],
[
0.48012784042381784,
0.14411548522778106,
0.05267162332077932
],
[
1.0296806136264935,
0.46688151594131,
0.23960626381480363
],
[
1.661940639537498,
0.9253658083267445,
-0.015483184400943723
],
[
-0.6091920866142152,
-1.4478911430666637,
-0.5037459958384756
],
[
-1.5728776193367857,
-1.6386155899052561,
0.26837691035192757
],
[
0.6376799117823414,
1.0401347198659883,
0.7640187884169435
],
[
-0.1672605576252064,
-0.9917619813539731,
-0.23234032573491872
],
[
0.18004922571060894,
-0.6364714932057152,
-1.3119260554727237
],
[
-0.4111862750756104,
0.2572491750335475,
-0.03687990651729272
],
[
-0.2980320164430077,
0.6570043245949441,
-0.1294293428667398
],
[
0.30232575904506287,
0.30994650938787205,
-0.2921339053477296
],
[
-0.17820831570876972,
0.6748117864283775,
0.29460730677478175
],
[
-1.7797023153814082,
0.20720521934109176,
1.5258727078093774
],
[
0.6361321075629179,
-0.24768467055471813,
-0.5140406936699898
]
] | null | null | null | null | null | null | null | 2.353415
| 1.164217
| null |
CO_3626893258608336100628397
|
3626893258608336100628397454447810871840510970627622003103658169460286716241332014212948537333484860424070340940247951796988204911061879576243864727996132
|
9591576794247948543445094142561963595486916272707033328911899277739121593017796826125725817936533330694943839891000696814228268783501746541349769420934899
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6177851,
0.5986615,
-0.1387108
],
[
-1.9372039,
1.3017366,
-0.1109805
],
[
-1.9162168,
-1.2911624,
0.1068038
],
[
-0.7420423,
0.6963359,
-0.0288355
],
[
-0.7963902,
-0.7854469,
0.0026839
],
[
0.2890814,
1.5359431,
0.076497
],
[
0.4017423,
-1.5590045,
-0.0340608
],
[
1.672646,
1.253314,
0.0438159
],
[
1.719224,
-1.2394888,
-0.1097652
],
[
-0.0355532,
2.5867317,
0.0760853
],
[
0.0973294,
-2.5855486,
-0.1511531
],
[
2.3345521,
2.1302937,
-0.0429926
],
[
2.4438592,
-2.0284086,
-0.1234477
],
[
2.2875409,
0.0375112,
0.0711925
],
[
3.3869218,
0.0302174,
-0.0993254
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4507"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1004860789367409658862171
|
10048607893674096588621716615503007595385652616413912291791164599318389531734399422954120568582513887304016249683720910311996392836487010514907628465718962
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.278634
|
[
[
0.1435652691099129,
-0.05185915466074974,
0.3892341946346842
],
[
0.8284763495148608,
-1.0023600693813213,
-0.3983976069902079
],
[
-1.1247188780231199,
-0.03504413872216256,
-0.45821175542985493
],
[
-1.2433855822478221,
2.3988497141843403,
0.49206290219551835
],
[
2.1893716394778493,
-1.173292162596788,
0.404084887610415
],
[
-0.6961313754440908,
-1.1562200363227482,
-0.8830248782844426
],
[
0.1311982619746523,
1.3312350416651992,
-0.27609536262220874
],
[
0.033984844140098655,
1.7305736724831626,
0.5723481755438857
],
[
-0.7564340335210975,
0.14455771500475917,
0.3281653477580294
],
[
0.12893569102267116,
0.0004062343300147972,
0.3096893990524197
],
[
0.19873600489128962,
-0.15311434696861517,
0.06849419336452023
],
[
0.30338505362712676,
-0.013297746549598295,
-0.05354065625460845
],
[
-0.06047749310511429,
-0.10182083504586073,
-0.04939089544040666
],
[
-0.12798952498820632,
-2.0375068487395325,
-0.5355454021272288
],
[
0.04924691365255331,
0.12034306361185185,
0.090081177129104
]
] | null | null | null | null | null | null | null | 2.746382
| 1.146401
| null |
CO_7405932565204078923905910
|
7405932565204078923905910891117504757277019987547595063791670638536222021684407038744664552518610082780514374471402235217908455861769278917343121255689555
|
6331918215347836925344345024207435715813645971570136308990599315516624511310193524711222393128183836936230826466539360260868607568379923576454836813178775
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4362299,
0.0662363,
0.0598242
],
[
-2.0165911,
1.1330053,
-0.0065501
],
[
-1.9813141,
-1.1639671,
-0.0243535
],
[
-0.7891502,
0.7930322,
0.032749
],
[
-0.7488026,
-0.7431118,
0.0289206
],
[
0.332969,
1.6044681,
-0.0339205
],
[
0.3463284,
-1.5778561,
0.000104
],
[
1.7031684,
1.2682148,
0.0194002
],
[
1.6813396,
-1.2714042,
0.0116605
],
[
0.1351502,
2.6733551,
0.0543588
],
[
0.1189451,
-2.6457839,
0.007047
],
[
2.4252428,
2.0878869,
0.016039
],
[
2.3412957,
-2.1395218,
-0.0058357
],
[
2.3012513,
-0.0340585,
-0.0289489
],
[
3.3903145,
-0.0186835,
0.0022049
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5609"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003401884228611452900342
|
10034018842286114529003420960898816621626090746984644384405911895785053523747148592139405762535639569796409214050278511217873139100814315824628846995719108
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.32734
|
[
[
0.20298346763296332,
0.20743147643628987,
-0.4353495044014273
],
[
0.30988480290736353,
-1.7841348975646076,
0.4381365804377313
],
[
0.023741568375674916,
0.6859292373333394,
0.17473732618016227
],
[
-2.144253917812662,
0.8525727301534602,
-0.17607429992451476
],
[
0.9285745453131905,
-0.5315499075142984,
-0.30490200460629596
],
[
1.0729677097032602,
0.42593412391716023,
0.46041261990132754
],
[
-0.496413209071373,
0.8284506384813157,
0.8245939834495295
],
[
-0.1732203752009931,
-0.02340732493958679,
0.008772604645635998
],
[
0.2518858534360104,
-0.9966779309678231,
-1.0717438645065067
],
[
0.1119818355029397,
0.3717095541702484,
-0.2616766150100379
],
[
-0.013385164063652113,
-0.05874456944416509,
-0.07885059767654302
],
[
-0.18865727974155538,
-0.3202257805992592,
-0.3406094879939257
],
[
-0.22508981427516092,
0.23807902842221634,
0.00002571103354524032
],
[
0.4712369650238737,
0.028528962821798662,
0.6140823251945198
],
[
-0.13195930856759142,
0.07437173563296216,
0.14841951224325428
]
] | null | null | null | null | null | null | null | 2.31424
| 0.872001
| null |
CO_4892150792595275705718939
|
4892150792595275705718939670062932725899514023187367912120991094750514792963100362006112827267036250962669408379295743829839100683637360702391123296356919
|
191513188511068560896587189171278091681470496877796927451007434721679342239588715061411699126920956040291595049253801859744808788305584959427230826786946
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.510295,
0.2546665,
-0.1297763
],
[
-2.0538429,
1.1434712,
0.0737925
],
[
-1.9177794,
-1.1799883,
-0.0935433
],
[
-0.8019453,
0.7983066,
0.0308373
],
[
-0.7480205,
-0.708414,
-0.014181
],
[
0.3365813,
1.6312623,
0.0022298
],
[
0.3647154,
-1.5684788,
0.081622
],
[
1.6842599,
1.1990934,
-0.0487158
],
[
1.7164875,
-1.3161783,
-0.0307397
],
[
0.1837477,
2.711019,
-0.1299525
],
[
0.0599394,
-2.6154906,
0.0671745
],
[
2.3703348,
2.0130726,
-0.2421426
],
[
2.368926,
-2.1750634,
-0.053258
],
[
2.3253702,
-0.035968,
0.0331955
],
[
3.4082882,
0.0046513,
0.0366609
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_6224"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003634808180145596749148
|
10036348081801455967491480257481992737933404840063264705500166466477695363389396171980713371992862428960089925282187216203521311795472356522390369264981727
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.087125
|
[
[
0.8835493833687657,
1.406954035455932,
-0.11040317804326195
],
[
0.6993401124305367,
-1.9864344517052674,
0.11373532799072508
],
[
-0.4365630651847626,
-0.8429619458142493,
0.5921970934408113
],
[
-0.8820787122499779,
2.2132777584682137,
-0.5169871781142743
],
[
-0.28053308701211715,
1.3326851439571508,
-0.3869304860290307
],
[
1.1194789693865999,
-1.9671820297865914,
0.4309632020786093
],
[
1.6447399580957327,
-1.745676333587637,
-0.22582000762784574
],
[
-0.784520766565918,
1.346219432015365,
-0.7670064105149003
],
[
1.4453148975054306,
2.24862528738621,
0.11873869511862888
],
[
-0.8058660666151766,
1.262427173691427,
0.38593289792747537
],
[
-0.30888721480580816,
0.34061463020063476,
-0.024302068906961155
],
[
-0.9082165489520693,
-0.6413823006128561,
-0.29641736353636666
],
[
-0.579968925886695,
0.005882684475150986,
-0.06523917651769279
],
[
-0.9383036004067093,
-3.385382071315211,
0.6095211878435943
],
[
0.13101314253312657,
0.41316088245188487,
0.1395852011171097
]
] | null | null | null | null | null | null | null | 3.565493
| 1.708969
| null |
CO_6409076787222696339732839
|
6409076787222696339732839940246907008520743188729327236691220288811829596709264960012454245508106278031888689053255383316255951109052060459228102290954191
|
7037125896185392835964994072541897683730850855816736380276342288698294964629568509532344227980352164330633092825732577989168195666219820405958820657644984
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.679576,
0.6640999,
-0.0013346
],
[
-1.9870416,
1.3107057,
-0.070771
],
[
-1.8966333,
-1.3147452,
0.197211
],
[
-0.8085628,
0.7548065,
-0.0854286
],
[
-0.8015435,
-0.7396003,
-0.0473118
],
[
0.276605,
1.5603125,
0.0568392
],
[
0.420641,
-1.6034164,
-0.1781178
],
[
1.6214958,
1.2324127,
-0.0211026
],
[
1.7421436,
-1.2555025,
-0.0181604
],
[
-0.0406503,
2.6468228,
0.1940859
],
[
0.0933915,
-2.6269295,
-0.2875308
],
[
2.2326539,
2.0945728,
-0.1273534
],
[
2.3814293,
-2.1268914,
-0.013553
],
[
2.2769045,
-0.0083972,
0.1255238
],
[
3.3587982,
0.1194629,
0.2276551
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_615"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003728164051560787094295
|
10037281640515607870942952994962667328854548663674212792830203297997803270494166425842905390075914618247894181108043496239970600381346247629018298200060245
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.573297
|
[
[
-0.19838633483507434,
-0.2929155207675049,
0.13500863714605693
],
[
0.842391160869545,
-0.12117610109871764,
0.038941931407621
],
[
0.025289372595098385,
0.2732620067255232,
-0.18473891822926078
],
[
-1.587430064323392,
0.2370043072200253,
-0.2136689731743652
],
[
-0.6482934264298167,
0.8613453347990961,
-0.22112517290248487
],
[
1.457465931958911,
1.2625300178256078,
-0.06876673032009978
],
[
1.3232080569923752,
-1.2635430325472905,
0.5513165501038793
],
[
-0.6578270776683918,
-1.2889146804497338,
0.36445390050378157
],
[
0.30250573627987953,
-1.0293617968105326,
0.13843334681428293
],
[
-0.04212495736052175,
-0.6988053229327958,
-0.021787529826236652
],
[
0.015688872669305645,
0.022178337536124304,
-0.05924850570165179
],
[
0.07423289605181786,
0.45412370109616174,
-0.1550786699314715
],
[
-0.45229821771444967,
0.11798279073239878,
-0.11376618123097937
],
[
0.23029886967142663,
1.570661328245186,
-0.2598511316283259
],
[
-0.6856207049307966,
-0.10510156292623339,
0.06924495554404124
]
] | null | null | null | null | null | null | null | 1.929486
| 0.982228
| null |
CO_1154782728659552830287176
|
11547827286595528302871767625806417596196909811804497168938805249770312087160328213973032634570206608824911142065873856949809065441275965802845578232954438
|
12348050249889658392928663339789131041537380578362791601831218888733127643381738095000658499773108900357886083846585926415829337615741632598800626009638913
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5978858,
0.4092812,
0.0720148
],
[
-2.0134785,
1.2292066,
0.0939036
],
[
-1.9319573,
-1.2316646,
-0.1548224
],
[
-0.7905206,
0.7470881,
0.027952
],
[
-0.7864421,
-0.7458259,
-0.0228172
],
[
0.306122,
1.6079982,
0.0064934
],
[
0.4027298,
-1.6355598,
0.1326533
],
[
1.6551871,
1.2473828,
-0.0542315
],
[
1.723845,
-1.2857349,
0.0623643
],
[
0.0383312,
2.643379,
0.0047197
],
[
0.1272471,
-2.6847896,
0.1819629
],
[
2.3084235,
2.1298838,
-0.1658142
],
[
2.4071849,
-2.1196484,
0.0587615
],
[
2.2846501,
0.0385514,
-0.0616912
],
[
3.3512255,
0.0514869,
-0.1355613
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2545"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003723690748453170274427
|
10037236907484531702744272172174903783481109256746091723601534833746700969218350830151645822454365564570596221871132508648572465206712180919618443041472085
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.504371
|
[
[
-0.03789806344568424,
0.43252129071145085,
-0.2936559985336078
],
[
-0.8451319570454675,
-0.8306000808856977,
-0.08905273578729438
],
[
-0.4347221551829234,
-0.5746981640099207,
0.11658411050753772
],
[
0.8634433551363876,
0.45238563522850345,
0.30559106030530836
],
[
0.634856840299074,
1.4037144452292316,
-0.12143321143417003
],
[
0.18315511856287398,
-0.5796501090707341,
0.05666711793370967
],
[
0.11747885447491208,
-1.7013813649958969,
0.42474627416737015
],
[
-0.3326493520083193,
-0.0839516667319187,
0.15389082018168143
],
[
-0.5236103403555282,
-0.022085777815361435,
-0.1251407424713937
],
[
0.5740965258249621,
0.15921814633225523,
-0.05029078161449007
],
[
-0.04379103233425332,
-0.027793627262404787,
-0.13843334681428293
],
[
0.2885240762379779,
0.3086403888837739,
0.005913537715405275
],
[
-0.25799479500635947,
-0.5401013972714453,
0.003630397936587933
],
[
0.12906424619039736,
1.220579895493194,
-0.37397212512222955
],
[
-0.31446650908512536,
0.3797571076699086,
0.1247242237279608
]
] | null | null | null | null | null | null | null | 1.757529
| 0.790051
| null |
CO_5461587278247344031412004
|
5461587278247344031412004422595240416249121913396213616408978986599409992495445112825642039356839557199321432502773535989568369056958096200980586547365186
|
9867379731166373480764524847178652319052867352802224983351225548193482039632936303080767976583653643916520485486880679015302413684871861259122028518651653
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5816632,
0.4615768,
-0.2586441
],
[
-1.9886367,
1.2352281,
-0.1348885
],
[
-1.9245516,
-1.2527245,
0.0579581
],
[
-0.734582,
0.7527061,
0.0227949
],
[
-0.7704216,
-0.7384179,
0.065712
],
[
0.3419469,
1.5993245,
0.1038093
],
[
0.3703573,
-1.650114,
0.0589516
],
[
1.7097135,
1.2722011,
0.0839846
],
[
1.6814624,
-1.2699306,
-0.0884009
],
[
0.1841999,
2.6783765,
0.0973101
],
[
0.0919001,
-2.6989002,
0.0123745
],
[
2.3976177,
2.1302325,
0.1279224
],
[
2.3390418,
-2.1442259,
-0.1882568
],
[
2.2963689,
0.0484836,
-0.0833225
],
[
3.3741835,
0.0930159,
-0.1261618
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2984"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1003985760459592970222055
|
10039857604595929702220554889954264950634299934142407260156585498639661264561455914222811956353358510328431149900682495695117842128255878149505877750962301
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.408597
|
[
[
-0.6882946524195015,
0.19504904268090215,
-0.031645140087481795
],
[
-0.9626210959337979,
-0.36264384374219666,
0.04769910943312985
],
[
0.5663420781077176,
0.8456153244761181,
-0.1737963023524065
],
[
2.565688610859405,
1.6011237607895867,
-0.3165182495620355
],
[
0.7016592476563175,
-1.8831635143674552,
0.5492339563867147
],
[
0.3968446605640753,
-0.10935416787461616,
0.25023006287569693
],
[
-1.6468688316732785,
0.7948103221907231,
-0.4846632667411982
],
[
-1.0447987013510949,
-1.0469687125823133,
0.1909249929002456
],
[
-0.9063087902630123,
-0.02750052147998905,
0.07395007468282022
],
[
-0.2571771841396209,
-0.7595347841666534,
-0.09802588649458326
],
[
-0.24344749222646253,
0.02184409410003618,
0.1516539602632455
],
[
-0.2915939736432795,
-0.39820734534197305,
-0.12352094735804356
],
[
0.8565836513865175,
0.6816817745916658,
0.034159679168206294
],
[
1.1262049757620347,
-0.20195502629115372,
-0.07068477342257469
],
[
-0.17326665506137454,
0.6487150873799586,
0.0011055744424453339
]
] | null | null | null | null | null | null | null | 3.040812
| 1.146297
| null |
CO_8802192973999509977115606
|
8802192973999509977115606196354350653898391167241337924223248710643828666153155301439032819470836331557806475938093678064238152694103320271575134811177327
|
9451179956224242855641371195843068278248209239803850163711445784465664479620298412446814229527770583085851346037770649134031996012510616306313416656589833
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6633194,
0.4815606,
-0.0322633
],
[
-2.0122311,
1.2321692,
-0.022663
],
[
-1.9451725,
-1.2320707,
0.0149293
],
[
-0.7450119,
0.7260856,
-0.0033089
],
[
-0.7862163,
-0.7851753,
0.0310215
],
[
0.3026786,
1.5705535,
0.0245134
],
[
0.3593359,
-1.5969609,
-0.0337706
],
[
1.6467525,
1.2264444,
0.0166494
],
[
1.7029936,
-1.2386327,
-0.0106595
],
[
-0.0052193,
2.5946413,
-0.0345403
],
[
0.0959401,
-2.6539363,
-0.0028312
],
[
2.2897234,
2.0908291,
-0.0372176
],
[
2.5175398,
-1.9729829,
-0.0180688
],
[
2.3245939,
0.0379783,
-0.0014847
],
[
3.3991379,
0.1711056,
-0.0184373
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4743"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005186845547576637663390
|
1005186845547576637663390287766703473374441279030232847540644829947646747370835202280372233932643742522084420569317891164885663812351472381793046725154876
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.311739
|
[
[
0.25768626260381666,
0.3580929908046891,
-0.019386119293111202
],
[
3.407796950359952,
-1.550416460431664,
-0.04633128244852306
],
[
-0.008813742299308381,
-0.8478161889475906,
-0.41832880019447816
],
[
-2.9105712726285495,
1.9660250332770555,
0.17564235456095473
],
[
0.6028671723620861,
2.1711219478674373,
1.1054510294843165
],
[
-1.2243079953572538,
-0.6872353578374377,
-0.11942775081764129
],
[
1.3103062603593736,
-0.7654997439491492,
-1.417675536444297
],
[
0.14617751011810934,
0.14671744182255939,
0.15355143453888428
],
[
-0.8098255657811436,
2.0666168809194536,
1.136936761163818
],
[
0.14038738536372122,
-0.25706919779873083,
-0.007898429505097827
],
[
0.014511307332933638,
-0.3763426824151007,
0.334541684077249
],
[
-0.4578672275803487,
-0.49532820345576384,
0.07008313523761607
],
[
-0.0848926905596745,
0.20305545852688997,
-0.28503251788253425
],
[
0.09001947064859542,
-1.8694698179012603,
-0.8525418769132059
],
[
-0.4770733696386433,
-0.06326971134812738,
0.18929491337347734
]
] | null | null | null | null | null | null | null | 3.744198
| 1.453608
| null |
CO_1337372017933412591478815
|
13373720179334125914788153512597451931135804670254411851661740692290292274455779787106019781872982671128368308890189247373428574555284512202899235212991915
|
1579048014799307965696900760163853494574870631109396766664798854072784269511938183411950250532953393532732864515367107448343966264975206505904292876697161
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5969124,
0.4830758,
-0.0310467
],
[
-1.9712941,
1.2451432,
-0.0045317
],
[
-1.9128973,
-1.2869583,
-0.0353372
],
[
-0.8086674,
0.7476352,
0.0528539
],
[
-0.7825478,
-0.723994,
0.0529313
],
[
0.2772394,
1.5566565,
-0.0064567
],
[
0.3853644,
-1.5938437,
-0.050291
],
[
1.6543497,
1.2315017,
-0.0132598
],
[
1.680761,
-1.2146588,
0.0616311
],
[
0.0645155,
2.6156294,
-0.0562903
],
[
0.1397514,
-2.65946,
0.032658
],
[
2.2857425,
2.0965965,
-0.0199987
],
[
2.3820973,
-2.0449224,
0.0098745
],
[
2.2968254,
0.0096159,
-0.0413203
],
[
3.3688528,
0.0192647,
0.0296467
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3612"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005279654239268679372198
|
10052796542392686793721985482437984419392240031979550776519902840789703638280372043097411535909463282009046159988942482535388179881922111301062941050268920
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,441.376163
|
[
[
-0.9935257582551766,
-0.9463614383197879,
0.35498195574571506
],
[
-2.326293177519672,
0.9654904472774465,
-0.09624668297325262
],
[
3.446193807856414,
2.3973841852722617,
-1.1161159661988824
],
[
-1.3694262108932993,
-0.4272762398682218,
-2.446919062500522
],
[
-3.9195904996980877,
-1.530860648317154,
2.722870443334877
],
[
3.018182232428798,
1.4427437941509065,
1.4029739674631287
],
[
-1.635669105460972,
-3.953061123167281,
-2.086342385855362
],
[
2.4393291653979667,
-0.2073594855423632,
0.8889795536535203
],
[
4.033079001766779,
4.073244778371153,
-0.6952623425102616
],
[
0.8044108221165158,
-0.9759805489639046,
0.13068918351045655
],
[
-0.30313822770509247,
-0.42511651305042164,
0.9678918578105719
],
[
-0.8654848111998796,
1.4060130116281762,
-0.6678183853040721
],
[
-0.09560390713462162,
-0.37886236370253423,
0.2192225564201371
],
[
-3.6174087224408784,
-1.3844157434501743,
-0.1299692745711898
],
[
1.3847448446795534,
-0.056420292011675366,
0.5522832849651802
]
] | null | null | null | null | null | null | null | 5.774118
| 2.857583
| null |
CO_9078109765836628637332341
|
9078109765836628637332341120064755432978687939585594445578344178109545686545309544773967559620943841016207542793439796631602585850326797505381987062823785
|
5076633075872527424134844059232923325500266951176454852201867039857891118875129005015815324891687629824241040542789361933717524191914959432702872530587850
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6558637,
0.3603667,
0.0118448
],
[
-2.1050571,
1.2181439,
-0.192606
],
[
-1.9547036,
-1.1516919,
0.2875342
],
[
-0.7958711,
0.7340538,
-0.2194409
],
[
-0.8341694,
-0.8204362,
0.0325376
],
[
0.3971694,
1.5646746,
0.1336373
],
[
0.3356352,
-1.7424072,
-0.2689814
],
[
1.7859919,
1.3015588,
0.2343329
],
[
1.7476775,
-1.180468,
-0.2261198
],
[
0.2085625,
2.5947524,
0.30984
],
[
0.1635748,
-2.782621,
0.0737839
],
[
2.2635958,
2.3067146,
0.2381789
],
[
2.4377513,
-2.0331414,
-0.2154344
],
[
2.3032854,
0.0234981,
0.1269147
],
[
3.4254469,
-0.0421491,
0.3360516
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_498"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005220826546029895981056
|
10052208265460298959810562692513004080809825621726387943378451345311672382010920780721016729088566102765753340735814774946198481836478159226347614567707520
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,441.779187
|
[
[
-2.3411078750484395,
-0.7676697551803675,
-0.3019760889888476
],
[
1.6379933828934614,
2.4118029328844326,
-0.27873331466395035
],
[
5.607797531105405,
3.2643859474513106,
-0.6003269222478164
],
[
0.3456231395352476,
-2.6512806415315096,
1.4080544676916682
],
[
-6.319504650671201,
-2.9377581194992866,
1.5033447002170381
],
[
1.9177242856589674,
0.8675262672633718,
-1.9398254900944558
],
[
1.36704536918701,
-1.6566287400070518,
-2.2041811947999075
],
[
-1.65825881953382,
-0.46251064023861915,
1.42160418237001
],
[
-0.28303219947271446,
4.772497473287636,
1.0518280979223635
],
[
0.8322764402728474,
-0.39131164614513964,
0.7465301433994709
],
[
-0.3169861903725589,
0.02155613052432949,
-0.06669956322306245
],
[
-0.4752633128770583,
0.934416092134669,
-0.7274319876820664
],
[
2.132627388443504,
-1.3070152480655828,
0.48782572386726275
],
[
-1.843038875416753,
-1.354616655571241,
0.00913770132197841
],
[
-0.6037876273630056,
-0.7444681185091425,
-0.5107342547560719
]
] | null | null | null | null | null | null | null | 7.129278
| 2.923555
| null |
CO_2318231442922471129897273
|
2318231442922471129897273814289207413655461475576090271916512848757097381539863534686447192037222010845763406098866522244886769096284012886698938776205035
|
4188087915132314527846547714061129129175862277454708438984877188786231572774957794532222879784437899791808001477541129210123938823492811869673299109197325
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7636169,
0.7828118,
-0.0826977
],
[
-1.9017415,
1.3640293,
-0.0338542
],
[
-1.9509888,
-1.2559959,
0.1621499
],
[
-0.7331798,
0.6143594,
0.0482228
],
[
-0.8532625,
-0.8939205,
-0.0018068
],
[
0.3162795,
1.540905,
-0.0802716
],
[
0.4140377,
-1.6783485,
-0.3392748
],
[
1.6480817,
1.307974,
0.0551157
],
[
1.6650975,
-1.1788157,
0.0612543
],
[
0.0862058,
2.5728306,
0.1265527
],
[
0.2207463,
-2.730438,
-0.5379744
],
[
2.205411,
2.2407142,
-0.1780954
],
[
2.5358753,
-1.985412,
0.1633115
],
[
2.2163281,
0.0666498,
0.1240127
],
[
3.2824031,
-0.0509818,
0.027604
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_2075"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005362587248093252203782
|
10053625872480932522037826514555172220917528820726091885177157642301476707332412669228559478246554717235355147659501029424954319591979821197170601372910359
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.3995
|
[
[
-0.3856603609718958,
-0.1357953947725413,
-0.08088691153332606
],
[
-1.1043505972485805,
0.9625131095929076,
-0.408892850883375
],
[
0.07382151951509403,
-0.31167429084211223,
-0.10461305328887383
],
[
0.6777736974927892,
-0.7006050952809627,
0.9903478745089849
],
[
0.8597666773394184,
-0.1561739599604988,
0.1147740537459528
],
[
0.1513094324137393,
0.029948211873495927,
-0.05342752770700939
],
[
0.40571496713718325,
0.020496835942265586,
0.2912494457937734
],
[
-0.4640378756312064,
0.2736476722287018,
-0.046547255130303083
],
[
0.09517710397777063,
-0.7091360162112734,
-0.3835212029809318
],
[
-0.1420020382703623,
0.30156471245212374,
-0.14777673640462327
],
[
-0.15883762303578566,
0.6500572033310201,
-0.42902973235600717
],
[
0.6064615748517106,
0.6920381789036885,
-0.1403308210899217
],
[
-0.268428332419018,
-0.1673993972063507,
0.4698691380392669
],
[
-0.8121909808673056,
-1.2244056972847255,
0.28333044746183933
],
[
0.46524629420783264,
0.4748879317872978,
-0.3537889637892159
]
] | null | null | null | null | null | null | null | 1.520926
| 0.764496
| null |
CO_8870643413062873555248392
|
8870643413062873555248392858815254171879047385893005599360958209892703419356759567841665526569535881225984529015881997589133136903015162342200798334246782
|
4956713154912896820334449960994168366322380814290026367792183787464813805621755314793910036025688878116534719249998502513017414824117079231119787663319811
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6742374,
0.511349,
-0.0459891
],
[
-2.0513169,
1.2874334,
0.0089012
],
[
-1.8993822,
-1.2945642,
-0.0848508
],
[
-0.7909401,
0.7329056,
0.1215636
],
[
-0.7746331,
-0.7455536,
0.0306885
],
[
0.2867655,
1.5944001,
0.0009857
],
[
0.3952728,
-1.5774286,
0.009733
],
[
1.6654088,
1.2558248,
-0.0733106
],
[
1.7299018,
-1.3035328,
0.0658791
],
[
0.0183088,
2.6519133,
-0.121296
],
[
0.0669009,
-2.5804823,
-0.2023158
],
[
2.3586974,
2.1186312,
-0.218747
],
[
2.375704,
-2.1672277,
0.2151612
],
[
2.2906001,
-0.0000657,
-0.0097945
],
[
3.3820713,
0.0996791,
-0.157508
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_3640"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005455597801583907842898
|
1005455597801583907842898045489584280837708941819084428632261191929976351669847843022353129822168979074285755854002922786746417039854535648100160105772066
| 2025-07-01T10:52:13
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,442.626118
|
[
[
-0.3936873456447198,
-0.47659514441470174,
0.02640523145096181
],
[
0.5769915882021562,
0.3414116722405372,
-0.20219156779976988
],
[
-2.216692183723022,
-2.5781944575758096,
-1.8706370988242138
],
[
0.047585980885530794,
-0.6145965458654248,
1.15691423422847
],
[
0.6049343394591233,
0.7745500277570738,
1.448266524156424
],
[
2.009296702733695,
-0.021689827898764735,
0.3041101047731025
],
[
2.5616056987324205,
2.03239035306403,
-0.24566378331806227
],
[
-2.5398798753866925,
0.43449589808772526,
0.39841303361033503
],
[
-1.9028890193033634,
1.5687124319024568,
1.1089168768062152
],
[
0.009261114282995565,
0.4541288433028708,
-0.4088105755760302
],
[
-0.3993489152313817,
0.056070621955460094,
-0.036267983918915996
],
[
1.0952180381333112,
1.3429541307551196,
-0.4498351007008156
],
[
0.03321351313374145,
-1.677176998016408,
-0.40290218006733397
],
[
0.9118572313020752,
-1.642348831976025,
-1.5373295443571366
],
[
-0.397446298749034,
0.00626834997832959,
0.7099844803182662
]
] | null | null | null | null | null | null | null | 3.880734
| 1.777087
| null |
CO_1201812263261458549399314
|
12018122632614585493993141846079084902943289860907933036357212327302666630767352976950805572473511913669268407705905378784077973091400047762336217977396062
|
5576237173092264088033579293849589461956086014041343470654800747636010524682768048583116955521658615346493604868705780972471849416192364755184079067383078
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6691019,
0.5474803,
0.1193255
],
[
-1.994619,
1.2786308,
0.2042981
],
[
-1.8975845,
-1.4442924,
-0.4302546
],
[
-0.7935161,
0.6799454,
0.1817691
],
[
-0.86286,
-0.7805364,
0.0128854
],
[
0.3313474,
1.5416389,
0.0007281
],
[
0.3759188,
-1.4379284,
0.294332
],
[
1.6707969,
1.2815036,
-0.2352179
],
[
1.6883619,
-1.1549698,
0.2263435
],
[
0.0320929,
2.5910396,
-0.165431
],
[
0.1112976,
-2.4873647,
0.460486
],
[
2.3332951,
2.1847605,
-0.4906324
],
[
2.2584159,
-2.1425843,
0.2405583
],
[
2.3382354,
0.0211411,
-0.188618
],
[
3.4113569,
0.0335819,
-0.0842895
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_1537"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005741381586149775736930
|
10057413815861497757369302778003266011470994023209149269019503743470035423315695485816727012241110890464271507359817363126452019879765364313877510429154452
| 2025-07-01T10:52:14
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.461643
|
[
[
0.2977697639008463,
0.16762565430154883,
0.20127111279885032
],
[
1.1623958265803152,
0.04346707331158329,
-0.40616748132757946
],
[
0.06899298741529787,
-0.7245780629585447,
-0.22252385312734596
],
[
-0.7947743267437598,
-0.8568304773085519,
-0.015858565490704232
],
[
0.09209177995234179,
2.1960153705459393,
0.6980854139935291
],
[
0.10626370164247827,
-0.7041377912900787,
0.43303036917564663
],
[
-1.034771398268451,
-1.6655453264405409,
-0.5502058334547248
],
[
-1.0527639795434103,
0.018871898622206396,
-0.895587289274647
],
[
0.9342104038663072,
0.4276876164049456,
0.05748987100715737
],
[
0.058168642292751704,
0.6682811839078865,
0.14524677070377165
],
[
0.39848502450426165,
0.018481090912318747,
0.09008631933581306
],
[
0.022805686754628168,
0.7132446393718027,
-0.007435630901283501
],
[
-0.6272823698166462,
0.27298946976994365,
-0.15558260618895822
],
[
-0.35871005560977487,
-0.6484116971841248,
0.4045785394544836
],
[
0.7278022265651178,
0.0721503023346534,
0.22366028081004558
]
] | null | null | null | null | null | null | null | 2.306141
| 1.017711
| null |
CO_2679597634192610133223342
|
2679597634192610133223342362186880381216108131586931214256472509731181376215771149622665955903127747436457328303370558106231662755799306500950987052072628
|
13225875428219685618108126773337571817901037911517400556892292590802347296456131880579541000439331791025978416202439135479041881969358050825252368864410604
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5863585,
0.5688944,
0.0051566
],
[
-1.9236777,
1.2801183,
-0.1514102
],
[
-1.9428848,
-1.3042418,
0.1072379
],
[
-0.753466,
0.6864727,
0.003684
],
[
-0.8063326,
-0.7630204,
0.0708215
],
[
0.3146981,
1.5524658,
0.078532
],
[
0.3634976,
-1.6132736,
-0.1025481
],
[
1.6824669,
1.2855162,
0.0173618
],
[
1.7035701,
-1.2128803,
-0.0826934
],
[
0.0521522,
2.6275056,
0.1148504
],
[
0.198711,
-2.6786704,
-0.2008017
],
[
2.291053,
2.2101534,
0.0436105
],
[
2.3560044,
-2.0508032,
-0.2486011
],
[
2.3269988,
0.0488305,
0.0622281
],
[
3.4340296,
0.0623622,
0.1387325
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_4488"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
PO_1005706041998806852116716
|
1005706041998806852116716231381011980089240428731898323898236995667437160339331046731159521276037213684530540106724595664371093241624158959617257398837797
| 2025-07-01T10:52:15
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.437055
|
[
[
0.054692510557435216,
-0.3660325579634593,
0.4211878671247089
],
[
0.7085343780263148,
0.9885326755406908,
-0.42798072218736133
],
[
0.42404693405493954,
-1.1076621783692073,
-0.20496835942265587
],
[
-1.478548979466008,
-0.657307714790778,
0.1428710712041914
],
[
-0.11105109608860199,
0.38735214697917264,
0.2271004170983987
],
[
1.4241650013111158,
0.4236201308980886,
0.03616513978473504
],
[
-0.30771479167614524,
0.9710337461098004,
-0.18210610839422817
],
[
-0.21189491185974357,
-0.2572903126872199,
0.2939645309361507
],
[
0.15173623557059027,
0.38992839254040573,
0.28029654550350097
],
[
0.04329738049018471,
-0.03909105540218339,
-0.049226344825717125
],
[
0.3745120568266796,
-0.3553367680086394,
0.000869032933829123
],
[
-0.2187957532632861,
0.4450117108077285,
-0.09367043741201955
],
[
-0.24278414756099528,
-0.2810010278226405,
0.019206142058294524
],
[
-0.25836503388941096,
-0.2685106077263628,
-0.8352589201640952
],
[
-0.35028197881364515,
-0.2709531559131606,
0.3706091219345121
]
] | null | null | null | null | null | null | null | 1.624368
| 0.771389
| null |
CO_4567952139027711594112966
|
4567952139027711594112966840421568664153356169740872892060687232706147714836348190219385526019831455799114490998279437652764788303325675421697497995445611
|
1948408474413279206560200621544729561656381358721534198069950194391261205781502628058179818379674511393587692479221418865166080747973792314694007064187302
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6331894,
0.6477095,
0.2513906
],
[
-1.9721228,
1.359425,
0.0381896
],
[
-1.9437418,
-1.3985452,
-0.027991
],
[
-0.8050892,
0.7068517,
0.0100153
],
[
-0.8598655,
-0.7718081,
-0.0088232
],
[
0.337507,
1.5304663,
-0.0398176
],
[
0.3557801,
-1.529686,
-0.0304092
],
[
1.7100526,
1.2528298,
-0.016343
],
[
1.6886403,
-1.2209168,
0.0343854
],
[
0.079172,
2.5863736,
-0.0729453
],
[
0.1863379,
-2.6140276,
-0.0398758
],
[
2.3037123,
2.1738742,
-0.0345919
],
[
2.3106972,
-2.1167179,
0.0846341
],
[
2.3333696,
0.0227714,
0.0027228
],
[
3.3959568,
-0.0264662,
0.1952357
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_5828"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Tropolone. ColabFit, 2025. https://doi.org/10.60732/b76ce2d6
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Tropolone. ColabFit, 2025. https://doi.org/10.60732/b76ce2d6This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_59dh6cfjgbql_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22 Tropolone
Description
The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Dataset authors
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Publication
https://doi.org/10.1063/5.0011973
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
6768
Number of atoms
101520
Elements included
C, H, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 12
Size of downloaded dataset files:
5.95 MB
Size of the auto-converted Parquet files:
5.95 MB
Number of rows:
6,769