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_9939927654914207713900924
|
9939927654914207713900924914133541172566074151339560703613160161272516330399772337321016997140849188511023589687608475185404201312511090886881654405816014
| 2025-04-16T20:22:20
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -669.961421
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9516071926480312767479231
|
9516071926480312767479231662169362881055368705710498383666029264900218528366222892042370973668213245331269389898926885441501400376803706358574321122262890
|
2568804576582978820692270599309300738687405008690661896877967520650180964533351731612406162960606959051598333843073581374975808988609358218339524519969989
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.105262,
0.220043,
0.076774
],
[
3.023515,
1.147853,
0.657785
],
[
2.622829,
1.136813,
-2.022955
],
[
4.26019,
-0.233526,
-1.445664
],
[
2.363172,
-2.325603,
0.253441
],
[
2.465798,
0.039988,
0.0765
],
[
2.836625,
-1.17535,
0.914902
],
[
2.904479,
-0.039341,
-1.396412
],
[
2.623532,
-3.53663,
0.966263
],
[
2.07167,
-4.699159,
0.160353
],
[
3.929587,
-1.197557,
1.034876
],
[
2.372538,
-1.050367,
1.90523
],
[
2.410021,
-0.856137,
-1.924181
],
[
3.709288,
-3.643311,
1.119599
],
[
2.145819,
-3.483098,
1.957451
],
[
2.554534,
-4.754838,
-0.82112
],
[
2.254088,
-5.641678,
0.689347
],
[
0.992443,
-4.588571,
0.011099
]
] |
[
false,
false,
false
] |
C5H8F4O
|
C5F4H8O
|
A8B5C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCC)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2577101887792177136076312
|
2577101887792177136076312454212028391791152332168638271023460702083633176188302421019462665860738951573743753717234159974499020946313296250972932385149840
| 2025-04-16T20:51:24
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -808.555113
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5790236203885402344459285
|
5790236203885402344459285299950846512186079274947361474747523658628482894537288807046776169668533088725259189283586991284029189105885268345532730778896944
|
5188717901710822422935928640694787900790789480284178835204781350192003037957119225081052917846872639198688097761887638259849707504548620487179557671040855
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.931302,
0.077436,
0.305938
],
[
2.817257,
0.276003,
1.394881
],
[
2.306709,
-3.542101,
-1.639473
],
[
4.236667,
-3.412742,
-0.633744
],
[
2.618162,
-4.579661,
0.259822
],
[
2.72848,
-1.08656,
-0.396956
],
[
2.70616,
1.260918,
-0.770164
],
[
2.304782,
0.105728,
0.118365
],
[
2.126431,
1.174052,
-2.188051
],
[
2.408403,
-2.250619,
0.360706
],
[
2.546335,
2.374372,
-3.043829
],
[
2.902561,
-3.447599,
-0.431804
],
[
2.371675,
2.174333,
-0.265689
],
[
3.801541,
1.278216,
-0.797316
],
[
2.462347,
0.242229,
-2.657637
],
[
1.032389,
1.122637,
-2.127578
],
[
2.913663,
-2.24331,
1.330875
],
[
1.328128,
-2.350422,
0.499213
],
[
3.638194,
2.432083,
-3.138187
],
[
2.127336,
2.301485,
-4.053786
],
[
2.198479,
3.317935,
-2.604336
]
] |
[
false,
false,
false
] |
C6H9F5O
|
C6F5H9O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)(F)F)CCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9127141337856117897656934
|
9127141337856117897656934162413542834198118002642029391517717894933292357439843058702883491039736552539441032873166077138883851123696639136674620501348285
| 2025-04-16T16:54:00
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -709.287299
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1133414839747927600806270
|
11334148397479276008062700823997536789698384837481260052780178205371264095797369803431979781308020695549725709169335653555182036197326824243040512465847082
|
8662909818867771240269529472993506265960412082815408456394639161880001730158791577551992062295239281216421971480664131428465605493977119084385618546105938
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.095762,
-1.340064,
2.070602
],
[
5.318092,
-3.273369,
3.138135
],
[
0.387997,
-4.451732,
-2.087091
],
[
2.082347,
-5.230637,
-3.290858
],
[
2.638614,
-2.750541,
0.000565
],
[
2.38419,
-2.0362,
1.205205
],
[
1.994804,
-2.191343,
-1.139172
],
[
3.170466,
-2.703943,
2.325774
],
[
2.305536,
-3.076356,
-2.339168
],
[
4.665145,
-2.654219,
2.09274
],
[
1.767877,
-4.481749,
-2.176039
],
[
1.307953,
-2.055451,
1.438128
],
[
2.690758,
-0.984639,
1.093807
],
[
0.907926,
-2.137574,
-0.971825
],
[
2.363484,
-1.169507,
-1.320404
],
[
2.873906,
-3.754965,
2.414307
],
[
2.959859,
-2.20658,
3.279564
],
[
1.863105,
-2.647755,
-3.245806
],
[
3.389645,
-3.140713,
-2.484072
],
[
4.997065,
-3.122597,
1.163438
],
[
2.140537,
-5.012764,
-1.297238
]
] |
[
false,
false,
false
] |
C6H10F4O
|
C6F4H10O
|
A10B6C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.19047619047619047,
0.47619047619047616,
0.047619047619047616
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)CCOCCC(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2631079038184029564553953
|
2631079038184029564553953863960096070373361841888011208478347146081685080229692566286738414137639081231630945227014899726997799460808455313430435595808711
| 2025-04-16T18:27:12
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -471.475089
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2123163578975607496974682
|
2123163578975607496974682742246999917083262307985041094260778870829042261666453902925070304110855590561139253437766897007687256014588504078964919118796301
|
5877929499708340121668078341611560646916383654589567123071616749294689189701972552267226037410629255975748865784666146233082108050440686358054352162512766
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.866876,
-0.248719,
-0.8257
],
[
4.657666,
1.793119,
-1.660289
],
[
2.365547,
2.121105,
0.035779
],
[
0.945782,
2.3598,
-0.041724
],
[
2.83478,
0.878237,
-0.441348
],
[
0.480646,
2.552629,
-1.48767
],
[
0.13872,
1.294742,
0.704252
],
[
4.339259,
1.002906,
-0.582858
],
[
0.843023,
3.313741,
0.487236
],
[
2.425467,
0.612034,
-1.425427
],
[
2.622572,
0.06038,
0.262587
],
[
0.499589,
1.614817,
-2.05539
],
[
-0.551435,
2.922516,
-1.500567
],
[
1.11879,
3.281257,
-1.998056
],
[
0.527643,
1.155064,
1.719024
],
[
-0.910272,
1.604296,
0.776572
],
[
0.162113,
0.329115,
0.184491
],
[
4.831242,
1.422322,
0.299224
]
] |
[
false,
false,
false
] |
C5H10F2O
|
C5F2H10O
|
A10B5C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.1111111111111111,
0.5555555555555556,
0.05555555555555555
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)COC(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2641193881628902369602285
|
2641193881628902369602285449732757190988124561658133429574694795026674977841631521563337594145254386062772095208695743195868050176236505968428184892226640
| 2025-04-16T17:08:48
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -197.785924
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5979410580899562360366663
|
5979410580899562360366663975649614138122155192852270842378650207752682483361456679498863198848176510852585478510633047504676812697230953952487142563478469
|
5269181532901523547479319668553811912992775019047436568238392833977941521625251502232013824778875589311252890783953966669620940603257557743608963457069568
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.950909,
0.047871,
0.055457
],
[
2.474081,
0.117315,
0.046482
],
[
2.945259,
1.383953,
-0.660975
],
[
3.021054,
0.014243,
1.471304
],
[
4.539481,
-0.058115,
1.564255
],
[
0.5451,
0.078676,
-0.958226
],
[
0.531055,
0.894697,
0.607135
],
[
0.596477,
-0.868714,
0.532728
],
[
2.85078,
-0.746413,
-0.516478
],
[
2.628882,
2.272776,
-0.105581
],
[
2.520199,
1.451661,
-1.664921
],
[
4.031459,
1.419974,
-0.759837
],
[
2.590881,
-0.874854,
1.943908
],
[
2.656655,
0.872144,
2.049528
],
[
4.929129,
-0.883169,
0.961714
],
[
4.862288,
-0.219129,
2.594396
],
[
5.012666,
0.86108,
1.213873
]
] |
[
false,
false,
false
] |
C5H12
|
C5H12
|
A12B5
|
[
"C",
"H"
] |
[
0.29411764705882354,
0.7058823529411765
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"bde_bond_24"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9179361264255997672459546
|
9179361264255997672459546441504834224397655301261943850177187907534012782719704012459732792830661884439222485983099317652403331384463855834550430346390978
| 2025-04-16T21:56:50
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -268.357563
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6899404232186976338915769
|
6899404232186976338915769537532409505862231684143186555177924540415631561819908067259291099415627671622155131023790781975301980079936026536035626807119963
|
698896727887618191823589172350933644028101620208627935818733021325415816959061947051847888021245597779061469775297983632152316406835647265968066897784076
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.132443,
-0.379447,
0.258961
],
[
-1.147626,
-0.400695,
0.248098
],
[
0.734437,
0.918058,
-0.185203
],
[
-0.743977,
0.976792,
0.228373
],
[
0.009894,
-1.194451,
0.008125
],
[
0.853789,
1.00087,
-1.276429
],
[
1.368692,
1.657135,
0.308694
],
[
-0.874852,
1.398831,
1.232049
],
[
-1.366847,
1.530148,
-0.482863
],
[
0.005907,
-1.539713,
-1.039827
],
[
0.02894,
-2.042128,
0.697821
]
] |
[
false,
false,
false
] |
C3H6O2
|
C3H6O2
|
A6B3C2
|
[
"C",
"H",
"O"
] |
[
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] |
[
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"esp_O1CCOC1"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9170978336632241121569320
|
9170978336632241121569320985067774160967040200593568873684060566292028653565724390549076169786018407929840502900919809619786485576605039837271637735666954
| 2025-04-16T17:08:59
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -196.55294
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1235782926912204877961805
|
12357829269122048779618059094788520076030830677923709380097217773504119550448524623204074076483134065067030428616758406002263931269150441525992158211222578
|
12830451936314308719982004253697436137280468737893031657120210817016111477965595167755067170112871047323541279836920308789186630002153755109925113487195647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.99395,
0.068665,
0.022222
],
[
0.481768,
1.386127,
-0.485221
],
[
0.579385,
-1.152419,
-0.783274
],
[
-0.283266,
1.58176,
-1.550803
],
[
-0.768483,
2.920007,
-2.016067
],
[
0.66752,
-0.050074,
1.061365
],
[
2.087258,
0.120742,
0.071781
],
[
0.782849,
2.255796,
0.098212
],
[
0.995044,
-2.060417,
-0.343998
],
[
-0.507204,
-1.260937,
-0.809991
],
[
0.933466,
-1.087445,
-1.814564
],
[
-0.595391,
0.727447,
-2.147393
],
[
-0.427701,
3.129494,
-3.033404
],
[
-1.860853,
2.956947,
-2.035081
],
[
-0.411063,
3.719557,
-1.364784
]
] |
[
false,
false,
false
] |
C5H10
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"nmr_76"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9218572330447756743939722
|
9218572330447756743939722425314279254761919587529875525175390880858891987354004245508827065485283687193646534342637473847046252993506302012636311556533013
| 2025-04-16T18:08:14
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -844.432189
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1149518831575891090002042
|
11495188315758910900020422519265413370294066537702247347828508056176703658676776308731542930141310384010595031577151706570510995182898484668248257760293313
|
7149650250596147094937160172888571896621586339357227751683122514131246131063412677643502171540666336316331108314395924635364678325846852775249766207054266
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.044975,
-0.165319,
0.076919
],
[
2.737993,
-0.908059,
-1.088542
],
[
4.35723,
-0.838643,
1.20913
],
[
2.670654,
-0.090871,
2.381179
],
[
2.367135,
3.954426,
-0.062083
],
[
2.907311,
1.095015,
-0.070663
],
[
2.491622,
-2.095848,
1.36588
],
[
2.414626,
-0.153748,
0.013843
],
[
2.984437,
-0.849455,
1.282144
],
[
2.503167,
1.869975,
-1.221415
],
[
3.065476,
3.260612,
-1.05647
],
[
2.918147,
-2.875508,
2.505279
],
[
2.910366,
1.408921,
-2.128998
],
[
1.410864,
1.903319,
-1.280958
],
[
4.119859,
3.226731,
-0.763433
],
[
2.953215,
3.818234,
-1.993556
],
[
4.004278,
-3.002657,
2.49352
],
[
2.597071,
-2.396569,
3.434419
],
[
2.424135,
-3.839617,
2.387304
]
] |
[
false,
false,
false
] |
C5H7F5O2
|
C5F5H7O2
|
A7B5C5D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2631578947368421,
0.2631578947368421,
0.3684210526315789,
0.10526315789473684
] |
[
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCF)C(F)(F)OC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2701298816600687786237740
|
2701298816600687786237740954452304086987032969617200493547355801555432807957944244574761766199501075529981549817721693961038246658496258632095496773635225
| 2025-04-16T20:52:57
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -610.05316
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7498398457882724359311585
|
7498398457882724359311585069005748906646845295969761832842599201594027869044157127017256153876800466117466505926863917878594501517434769609326066384383860
|
12981775218688869918551295403426101455336425165562629370362234879237659234225344637231488724417018596405092102031924916997059071296525870371294165586971993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.290402,
-0.098622,
0.417176
],
[
2.894383,
-1.261949,
-0.517285
],
[
3.860881,
0.993754,
3.549075
],
[
3.013512,
0.993169,
-0.550474
],
[
2.664215,
-0.088462,
0.183973
],
[
3.410293,
-0.124113,
1.502183
],
[
2.397335,
1.135489,
-1.859836
],
[
2.803649,
2.494591,
-2.408114
],
[
3.166761,
1.1288,
2.333677
],
[
2.272829,
3.66806,
-1.577111
],
[
3.078064,
-1.009476,
2.051733
],
[
4.477364,
-0.229332,
1.285499
],
[
2.750187,
0.319379,
-2.498682
],
[
1.310022,
1.059592,
-1.747665
],
[
3.898824,
2.536647,
-2.470477
],
[
2.424924,
2.557693,
-3.437372
],
[
3.545313,
2.025495,
1.835448
],
[
2.106713,
1.257306,
2.57276
],
[
2.659529,
3.628957,
-0.55335
],
[
2.571722,
4.626513,
-2.016325
],
[
1.176747,
3.648646,
-1.523714
]
] |
[
false,
false,
false
] |
C6H11F3O
|
C6F3H11O
|
A11B6C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.14285714285714285,
0.5238095238095238,
0.047619047619047616
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCC)CCF"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2709878139711586404039806
|
2709878139711586404039806871230045601113179375704597207316061488760608426241479712134650661025594242732769962230124264657192556329491360492027549616328246
| 2025-04-16T18:14:35
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -646.863896
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1938544169761806036899077
|
1938544169761806036899077354126351148153499027108184881398028971932730681517964179503117060294092568069077452232608378650057792750400789001809970508544672
|
5874603608787175978728103380008515971300343361349133306514393736564265078833905579764640353438457487189483485550592221787654413434496841147438751006908419
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
8.495144,
4.43146,
2.096876
],
[
8.725997,
4.498281,
-0.073121
],
[
8.602489,
2.576193,
0.951081
],
[
3.400025,
4.481382,
1.618537
],
[
1.427769,
5.22861,
2.754274
],
[
1.975163,
4.525016,
1.519547
],
[
1.882568,
6.688023,
2.866553
],
[
4.007104,
3.869074,
0.496849
],
[
5.45955,
3.866062,
0.669291
],
[
6.660234,
3.853019,
0.789476
],
[
8.109593,
3.840217,
0.940768
],
[
0.331195,
5.173717,
2.711423
],
[
1.741114,
4.66473,
3.642365
],
[
1.684793,
5.068879,
0.603484
],
[
1.577838,
3.498809,
1.445167
],
[
1.555594,
7.269936,
1.994735
],
[
1.463818,
7.161402,
3.762056
],
[
2.973845,
6.750945,
2.924077
],
[
3.754973,
4.40944,
-0.432198
],
[
3.655433,
2.829617,
0.375291
]
] |
[
false,
false,
false
] |
C7H9F3O
|
C7F3H9O
|
A9B7C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.35,
0.15,
0.45,
0.05
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)C#CCOCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9231015983493058028376854
|
9231015983493058028376854541783432617100235425282320839994316014593830620526412231482596898876055284593607057059922611868156158130168549101217991348800573
| 2025-04-16T16:46:19
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -531.416875
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1186340658130415399363760
|
11863406581304153993637603185916817993506746178231347801625403329011306134291121833096287077959388730022193185125882930999121572228699043454657393480753749
|
5025955894849912639113416057450587194847273520846932281123676175888209684338552751078868207122116888106358414001774371104750983784406509051695947771356258
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.001923,
0.047073,
0.317222
],
[
2.420274,
-1.459828,
-0.387182
],
[
2.631667,
-0.945678,
2.330628
],
[
2.853363,
0.721667,
-0.789917
],
[
2.34659,
-0.168464,
0.093881
],
[
2.24056,
0.761491,
-2.109192
],
[
3.125321,
-0.045149,
1.398129
],
[
2.972534,
1.823781,
-2.906282
],
[
2.335884,
-0.228057,
-2.567739
],
[
1.178537,
1.000625,
-1.993087
],
[
4.177857,
-0.271405,
1.207828
],
[
3.009686,
0.96969,
1.787962
],
[
4.035634,
1.577413,
-2.99741
],
[
2.543538,
1.890392,
-3.912632
],
[
2.881363,
2.80282,
-2.424251
]
] |
[
false,
false,
false
] |
C4H7F3O
|
C4F3H7O
|
A7B4C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.2,
0.4666666666666667,
0.06666666666666667
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC)CF"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2764111522851351571259867
|
276411152285135157125986730585083195331052710505055946783352074870921532248609787812231201115473042150919751718115092354348967799387741652918642988251853
| 2025-04-16T16:07:26
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -191.936678
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5668233781143945639751159
|
5668233781143945639751159326155182482552818548966892416876996068877861576249334574388312155972214298045893870589502130300564676107176706716776090922981634
|
9658647858607172327651976208682543392395669900398279032236720067855963018034379084947655542007975469818422944088647670791230576682157461640073669239902196
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.040627,
-0.060657,
-0.074539
],
[
2.199903,
-0.032156,
-0.064949
],
[
3.50712,
0.001758,
-0.05353
],
[
4.298747,
1.215696,
0.357406
],
[
4.001955,
-0.90997,
-0.362177
],
[
3.641486,
2.039226,
0.636085
],
[
4.937205,
1.56098,
-0.457855
],
[
4.937066,
0.994819,
1.21488
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
8,
6,
6,
6,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"bde_bond_25"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9271066749354433743996586
|
9271066749354433743996586773531852519593165508521939430504093032746870922073656116752099606733376291142282095470604709130621685105137547310881719834142195
| 2025-04-16T18:52:40
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -847.878189
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1171078538954895888681339
|
11710785389548958886813398554240801395327705453722760658843818719221496598019742288700639696407399494021008946716490811786813983769625461542301722537185487
|
5392630742558756046762990045468938120042557370200960841503640345021699591221098218225440124153829397505308701652167003628507052333648201447117384911509366
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.833092,
1.605588,
-2.942433
],
[
1.178673,
1.661548,
-1.50871
],
[
0.46534,
-3.774641,
-0.18209
],
[
0.887585,
-3.007925,
1.819435
],
[
0.17044,
-1.659007,
0.262278
],
[
2.819943,
0.138623,
-1.229023
],
[
2.65491,
-2.237868,
-1.399342
],
[
2.139891,
-0.915739,
-1.953483
],
[
2.426225,
-2.448188,
0.106378
],
[
2.541579,
1.416639,
-1.59467
],
[
3.297895,
2.418209,
-0.746712
],
[
0.989504,
-2.717698,
0.496476
],
[
4.818116,
2.259828,
-0.841569
],
[
2.192521,
-3.05438,
-1.966571
],
[
3.734265,
-2.291525,
-1.58336
],
[
1.061587,
-0.802229,
-1.818296
],
[
2.379768,
-0.830915,
-3.018195
],
[
3.00056,
-3.313422,
0.453043
],
[
2.760144,
-1.575267,
0.674823
],
[
2.982579,
3.411789,
-1.081572
],
[
2.950252,
2.289037,
0.283837
],
[
5.161433,
2.384503,
-1.873818
],
[
5.31376,
3.015911,
-0.223321
],
[
5.131988,
1.271026,
-0.492607
]
] |
[
false,
false,
false
] |
C7H11F5O
|
C7F5H11O
|
A11B7C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.20833333333333334,
0.4583333333333333,
0.041666666666666664
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCC(F)(F)F)CC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2739991561285989751426068
|
2739991561285989751426068116969488186681924066226353137699737120236171094766208169266401213965168209951040906204046691018038912580368522350252434648116112
| 2025-04-16T20:35:09
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -510.814644
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2207348157696026936404906
|
2207348157696026936404906036718107820437854512125243299124377181345411813293315235344211661940266332290218459334509494416157950331548388206209673898320236
|
13038815753853055626650186515222663825068558469698936426885606556038016070060044809350078829438324627096290801290404535639593858675741027689382107170197055
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.227565,
0.176581,
0.587862
],
[
3.329494,
0.167769,
1.207614
],
[
2.727263,
-1.024732,
-0.621491
],
[
2.278043,
-2.332881,
-0.132238
],
[
2.521119,
0.117667,
0.072122
],
[
2.791082,
1.328537,
-0.802522
],
[
2.540996,
-2.569105,
1.353073
],
[
0.823214,
-2.570339,
-0.533973
],
[
2.616949,
2.658642,
-0.065248
],
[
2.919885,
-3.001493,
-0.71477
],
[
3.811085,
1.21953,
-1.18617
],
[
2.109749,
1.257925,
-1.657116
],
[
1.914603,
-1.928811,
1.980359
],
[
2.304467,
-3.614668,
1.583987
],
[
3.588693,
-2.384534,
1.604773
],
[
0.678928,
-2.34291,
-1.59539
],
[
0.565502,
-3.623507,
-0.368444
],
[
0.142276,
-1.948512,
0.053464
],
[
3.30793,
2.734087,
0.780241
],
[
2.816715,
3.492846,
-0.746466
],
[
1.596621,
2.766682,
0.316795
]
] |
[
false,
false,
false
] |
C6H12F2O
|
C6F2H12O
|
A12B6C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC(C)C)CC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9312276897224912229280801
|
9312276897224912229280801670359372862423809137259668635000347153144474944885357418748250756755379711017022610666034737100011232356481117608597394776817954
| 2025-04-16T17:41:26
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -411.536748
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9468346545686655794972740
|
9468346545686655794972740146204677471653551771711565307601946742264554548939819715158365541781537164689319740718907031978096193564908024418528799972430394
|
5037200976372798230263006117810066070014281183191617337216363824339786706341094301542702168728340145694235407489427418872873741100769422855100510152890188
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.348053,
-3.479004,
2.616233
],
[
2.215842,
-0.553419,
2.40775
],
[
0.366958,
0.926659,
2.7751
],
[
0.956927,
2.071691,
1.93548
],
[
0.787979,
-0.470283,
2.332642
],
[
0.533506,
2.049795,
0.461028
],
[
2.790047,
-1.709833,
1.832724
],
[
2.659783,
-2.963767,
2.679589
],
[
-0.731953,
0.968263,
2.743505
],
[
0.658982,
1.057667,
3.825667
],
[
0.646401,
3.02459,
2.385619
],
[
2.050774,
2.033421,
2.004416
],
[
0.465852,
-0.675096,
1.299049
],
[
0.327034,
-1.231299,
2.975964
],
[
-0.560372,
2.049293,
0.36099
],
[
0.916736,
2.928903,
-0.070932
],
[
0.91607,
1.162537,
-0.057491
],
[
3.859305,
-1.4898,
1.719298
],
[
2.37074,
-1.903897,
0.831225
],
[
2.873555,
-2.74834,
3.731992
],
[
3.33043,
-3.749902,
2.311602
]
] |
[
false,
false,
false
] |
C6H13FO
|
C6FH13O
|
A13B6CD
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.047619047619047616,
0.6190476190476191,
0.047619047619047616
] |
[
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FCCOCCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2782653028080827760067198
|
27826530280808277600671988437108920120108442679275279452271935641924101496554192242040463793627657929951177740378815539528498071420577091120779598666577
| 2025-04-17T18:16:17
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,042.922267
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9857931541020258297860898
|
9857931541020258297860898497466611409998470402754736031291334829366229790229815819541032256052689445823950256492711169896323249526859964648956103588179975
|
4583603928137033042800198760047826098790920133823047034279087608950148231028388294112173461098566014013228732986416733274548836079786716939986990402147320
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.783354,
-0.129598,
0.20109
],
[
2.210124,
0.346829,
-1.382921
],
[
4.185662,
-1.11114,
-0.057298
],
[
2.778885,
-1.577357,
1.549092
],
[
3.293473,
2.757246,
-0.526141
],
[
1.196442,
2.609346,
0.085922
],
[
1.975057,
2.82891,
2.765749
],
[
2.653985,
1.001308,
0.743134
],
[
2.312143,
-2.268368,
-0.546882
],
[
2.099028,
0.034256,
-0.070317
],
[
2.851509,
-1.300604,
0.20764
],
[
2.467635,
2.349892,
0.486016
],
[
2.831794,
3.153298,
1.727785
],
[
2.89564,
-3.585464,
-0.41391
],
[
3.858444,
2.915968,
2.019049
],
[
2.725895,
4.215871,
1.492363
],
[
3.948639,
-3.563872,
-0.707533
],
[
2.788088,
-3.944535,
0.613168
],
[
2.32534,
-4.214755,
-1.096357
]
] |
[
false,
false,
false
] |
C5H5F7O2
|
C5F7H5O2
|
A7B5C5D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2631578947368421,
0.3684210526315789,
0.2631578947368421,
0.10526315789473684
] |
[
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC(F)(F)CF)C(F)(F)OC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2799683939935513845075332
|
2799683939935513845075332744489458189082102709447716706017859149313093333503342255893819288863242682031635045918698410102481750492480602986446788808965372
| 2025-04-16T17:13:54
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -808.523134
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9604631910285448500597729
|
9604631910285448500597729641831201958957472245988112021823525777337412471597078318718018093555720593017402357146378557205568359482644941802203125202062291
|
7164691138691627431753322222013294808664837198001303277204815842679450230705416459468208498422291915187042897303449741737791315630329413890385556637530840
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.800481,
-1.377579,
-2.069348
],
[
4.821326,
0.780666,
-1.616383
],
[
6.485196,
-0.697051,
-0.029895
],
[
4.839174,
0.20293,
1.086878
],
[
4.815839,
-1.93484,
0.63941
],
[
2.309281,
-0.184935,
-2.245562
],
[
4.398903,
-0.436542,
-1.166602
],
[
2.884322,
-0.456839,
-0.997287
],
[
0.880581,
-0.169357,
-2.218434
],
[
0.376555,
0.171393,
-3.614212
],
[
5.159406,
-0.721607,
0.15624
],
[
0.802643,
1.567273,
-4.082553
],
[
2.593925,
-1.448774,
-0.617166
],
[
2.612411,
0.300704,
-0.245811
],
[
0.507875,
-1.155597,
-1.8959
],
[
0.535028,
0.581616,
-1.48699
],
[
0.745533,
-0.591598,
-4.311708
],
[
-0.719154,
0.090832,
-3.602383
],
[
1.893659,
1.651596,
-4.108374
],
[
0.418061,
1.777911,
-5.087074
],
[
0.419458,
2.342876,
-3.406416
]
] |
[
false,
false,
false
] |
C6H9F5O
|
C6F5H9O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCC)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2801920174028594502890723
|
2801920174028594502890723878450533450543158944235431777604222606817077883834086244521816424311571881497867559060378831914536460554624874420621790223567460
| 2025-04-16T20:52:54
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -115.742222
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3341543883239265569459699
|
3341543883239265569459699039634102736001595545133621644463170436694245064640011506337694738339566029318820851810792202193755648829884750586946508125838274
|
8794677918479139241171026231128727668617042916079422711466503067361624287859692838117096512275479600177763320936681895949434675324257789793732202479853809
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.027713,
-0.025974,
-0.103353
],
[
0.572772,
-0.476283,
1.161271
],
[
0.904751,
-1.497305,
1.373664
],
[
0.90486,
0.180563,
1.971245
],
[
-0.516099,
-0.466105,
1.132866
],
[
1.986673,
-0.027566,
-0.097983
]
] |
[
false,
false,
false
] |
CH4O
|
CH4O
|
A4BC
|
[
"C",
"H",
"O"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
8,
6,
1,
1,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_32"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_2817697163696353329675974
|
2817697163696353329675974097582445465799430214522538580711243999800408477116107955852562816574103505571789540505754419228800989075910893757929353834374539
| 2025-04-16T21:14:40
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -847.868512
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9941417280032885229026309
|
9941417280032885229026309554025252261368496309933857829098446123769362760508170035672484443184684896184510811643787437838668115768933309349011823454676258
|
229352793988189993018482246119392421017977150697183684664574454816319278384947710079098355552257695718830003336243444799525725505667648146770082073423264
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.375758,
1.772089,
-2.846799
],
[
1.022584,
1.457877,
-1.157781
],
[
5.238326,
1.364794,
-0.388705
],
[
4.975941,
2.624147,
-2.149017
],
[
5.112731,
3.529189,
-0.167067
],
[
2.855468,
0.152459,
-1.351957
],
[
2.811417,
-2.228741,
-1.632358
],
[
2.252852,
-0.910242,
-2.145509
],
[
2.522508,
-2.513379,
-0.148997
],
[
2.366731,
1.393381,
-1.517568
],
[
3.107332,
2.416548,
-0.666993
],
[
4.61395,
2.467467,
-0.856854
],
[
1.029596,
-2.584348,
0.197383
],
[
2.380451,
-3.024985,
-2.256514
],
[
3.895122,
-2.239368,
-1.805798
],
[
1.165532,
-0.854553,
-2.037808
],
[
2.515069,
-0.746231,
-3.195241
],
[
3.002598,
-3.465287,
0.113904
],
[
3.007057,
-1.742128,
0.462238
],
[
2.703065,
3.403372,
-0.901783
],
[
2.91183,
2.196858,
0.384769
],
[
0.510185,
-3.321227,
-0.429866
],
[
0.885301,
-2.877549,
1.243815
],
[
0.532785,
-1.616671,
0.059314
]
] |
[
false,
false,
false
] |
C7H11F5O
|
C7F5H11O
|
A11B7C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.20833333333333334,
0.4583333333333333,
0.041666666666666664
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCC)CC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2827366491770226758434735
|
2827366491770226758434735864240805865586233547111263816343191959638024573822952479489528155493462276394742366453435105336086890338987845736412933556238371
| 2025-04-16T16:08:14
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -381.315531
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1265675659715860128903373
|
12656756597158601289033737768454067950060326728622507137085113695738055951846035860983739277967453238889943984699755823283141060111212403129252696968065209
|
11848332037446392452014909337012565543572637622436441941005952869587680555245467663128056327884657496344348943213950476672626513579746052067570568911535393
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.008207,
1.830363,
0.095219
],
[
1.103729,
-0.209468,
-0.128323
],
[
-1.111884,
-0.222059,
0.224843
],
[
0.757277,
-1.59766,
0.142104
],
[
-0.759886,
-1.5949,
-0.109282
],
[
-0.005728,
0.604994,
0.067092
],
[
2.436297,
0.286833,
0.146554
],
[
-2.446432,
0.280939,
-0.02739
],
[
1.29825,
-2.283051,
-0.51844
],
[
0.987086,
-1.863471,
1.18826
],
[
-0.98876,
-1.813071,
-1.166603
],
[
-1.298032,
-2.312192,
0.518907
],
[
2.452859,
1.359614,
-0.056812
],
[
2.722788,
0.11958,
1.197766
],
[
3.162646,
-0.216336,
-0.500953
],
[
-2.467404,
1.343184,
0.224963
],
[
-2.73209,
0.160902,
-1.085263
],
[
-3.170808,
-0.254361,
0.596118
]
] |
[
false,
false,
false
] |
C5H10N2O
|
C5H10N2O
|
A10B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] |
[
8,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"dmi",
"esp_O=C1N(CCN1C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2802724101334931127331245
|
2802724101334931127331245322989414390372233342970487798241370541899271361994819621190384935156428122506071048864055315455237498375968028332276725774758785
| 2025-04-16T20:46:51
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -450.853527
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1170611020479061643394088
|
1170611020479061643394088387800611535134504327485632698270082685992271858734742490156188293042698356770424308378925218385514281142420191217755173889297238
|
9901829249036376993401998436877790243845780340718670614789504716833248910292284990439598166874174576529858401180268023841484839828918868273130933229811133
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.443561,
3.373216,
-2.828813
],
[
2.14177,
0.434648,
-2.341223
],
[
0.23963,
-0.986468,
-2.829713
],
[
0.71304,
0.41318,
-2.40921
],
[
0.701858,
-2.030968,
-1.797534
],
[
-1.299196,
-0.960126,
-2.890807
],
[
0.808388,
-1.333092,
-4.218377
],
[
2.706606,
1.602774,
-1.781573
],
[
2.727274,
2.799212,
-2.716938
],
[
0.298354,
0.670205,
-1.419595
],
[
0.356642,
1.165446,
-3.12645
],
[
0.298501,
-1.805246,
-0.801422
],
[
0.355818,
-3.032852,
-2.081214
],
[
1.793916,
-2.050821,
-1.724657
],
[
-1.659075,
-0.221486,
-3.618617
],
[
-1.686267,
-1.941486,
-3.191241
],
[
-1.735211,
-0.713931,
-1.913822
],
[
0.487351,
-0.599276,
-4.969345
],
[
1.902934,
-1.343197,
-4.20045
],
[
0.458729,
-2.321533,
-4.542122
],
[
3.746267,
1.347336,
-1.539559
],
[
2.194367,
1.881875,
-0.845602
],
[
3.038662,
2.501618,
-3.723993
],
[
3.394261,
3.579731,
-2.330822
]
] |
[
false,
false,
false
] |
C7H15FO
|
C7FH15O
|
A15B7CD
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.041666666666666664,
0.625,
0.041666666666666664
] |
[
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FCCOCC(C)(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2809427690787507330783350
|
2809427690787507330783350088338072264697375601291884753813990971610218974547347416609276496930177996557961133543431241148228890189851467776631539695014228
| 2025-04-16T15:43:17
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -197.785393
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1025136392961486346936857
|
10251363929614863469368571392200595521929711684210361343111214694595737378483035813564745398314545103982804799327181814299824713098079956100369485877910290
|
4829617891539187715040424982302835667759421314800961824695498391357384794743513295210587030940231496673822453274210337539053849604438446150367670290771269
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.006344,
-0.057209,
-0.107123
],
[
0.498057,
1.34665,
0.192681
],
[
0.516767,
-0.608052,
-1.439763
],
[
0.994838,
1.884901,
1.527075
],
[
1.031911,
-2.011419,
-1.726663
],
[
0.697399,
-0.733578,
0.699273
],
[
2.103204,
-0.054419,
-0.09793
],
[
0.807294,
2.020397,
-0.613686
],
[
-0.59724,
1.341748,
0.182996
],
[
-0.578558,
-0.609791,
-1.447047
],
[
0.826153,
0.068669,
-2.24358
],
[
2.086859,
1.927768,
1.549238
],
[
0.617709,
2.890953,
1.720334
],
[
0.672835,
1.243589,
2.351626
],
[
0.709965,
-2.712045,
-0.951859
],
[
0.668305,
-2.384936,
-2.685819
],
[
2.124517,
-2.028837,
-1.754164
]
] |
[
false,
false,
false
] |
C5H12
|
C5H12
|
A12B5
|
[
"C",
"H"
] |
[
0.29411764705882354,
0.7058823529411765
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"nmr_34"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_2814493005597027486518760
|
2814493005597027486518760795268798306687286611690321403838137655864458997155275803755698249781417041249161162428575069991117069848095710944623547349260128
| 2025-04-16T20:41:37
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,780.32301
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1040726245642603693357646
|
10407262456426036933576462453283697277556765408182976593283820422825275844882950077878167440307980872198308784466714748777020823113826796933767782843165652
|
12523905565826104437293324250589434279275490974880131774414037618353245508446219567694468940238523926902010724505631489173631009528291854389199367048893209
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.716179,
-0.784185,
-1.084408
],
[
4.794217,
0.942831,
-2.454839
],
[
-0.894608,
3.3405,
-1.749913
],
[
0.858696,
4.062841,
-0.622539
],
[
6.276735,
1.127066,
-0.156325
],
[
4.758528,
2.692161,
-0.456206
],
[
0.388766,
5.239398,
-3.053142
],
[
2.345804,
4.260775,
-2.814947
],
[
5.134126,
1.893641,
2.149214
],
[
3.127344,
1.504892,
1.390297
],
[
4.537807,
-0.141675,
1.633976
],
[
1.22931,
4.073213,
-5.321386
],
[
1.506925,
2.147932,
-4.336218
],
[
-0.490598,
3.010007,
-4.499863
],
[
2.281573,
1.774274,
-1.4683
],
[
4.287229,
0.50281,
-1.269998
],
[
0.472968,
3.310055,
-1.689788
],
[
2.764992,
0.459252,
-1.337218
],
[
0.876778,
1.855755,
-1.476317
],
[
4.943698,
1.385845,
-0.16089
],
[
1.019514,
4.040627,
-2.957992
],
[
4.425474,
1.153344,
1.289254
],
[
0.80877,
3.301633,
-4.312631
],
[
2.509811,
-0.159764,
-2.210075
],
[
2.383373,
-0.02956,
-0.430414
],
[
0.434905,
1.243688,
-2.274433
],
[
0.443448,
1.551112,
-0.512157
]
] |
[
false,
false,
false
] |
C8H4F14O
|
C8F14H4O
|
A14B8C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2962962962962963,
0.5185185185185185,
0.14814814814814814,
0.037037037037037035
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9351036549034881356884120
|
9351036549034881356884120394410034490577374360568947519202983934004178784220024543399833574108076073896285099989583744742980705427004797804664257364769043
| 2025-04-16T16:25:53
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -151.200182
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4842037359244388122669428
|
4842037359244388122669428718266074840014390811428120837547273291240032782045404335687316411366356757561248181105444807778673020540385119874797911392978125
|
10864434081478252046055006855637347813412585169995513319073003335751891333650536119324173107723053909485086060600474170303077931392437061928721664350253223
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.12066,
0.047786,
-0.029331
],
[
0.659102,
-1.272533,
0.197077
],
[
0.382638,
1.057969,
0.706469
],
[
0.320997,
0.845452,
1.78476
],
[
0.866021,
2.026946,
0.570974
],
[
-0.634672,
1.126805,
0.314725
],
[
2.094715,
0.069771,
0.236918
],
[
0.337928,
-1.382251,
1.15736
],
[
-0.13802,
-1.435063,
-0.404553
]
] |
[
false,
false,
false
] |
CH6N2
|
CH6N2
|
A6B2C
|
[
"C",
"H",
"N"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
7,
7,
6,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_50"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9357998214280467484067310
|
9357998214280467484067310055901634013677407158704188646448424244862699393723608565350286438611486356453291079575393090234589319229474829348999190001175252
| 2025-04-16T21:12:08
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -264.515957
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5280807856089736807673550
|
5280807856089736807673550011991511047833118121788858070871330335271674533722302368795045771158259173534733394589260768523765729498017027186895411572832870
|
2617224142262750512953782680088295183820668785091532378619705928767342566473398777568131696740090393441059583761334306960473131848455657753016839311472364
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.020547,
-0.100724,
0.134127
],
[
2.831984,
-1.221289,
0.193131
],
[
2.230704,
-0.092258,
-0.04103
],
[
2.088361,
-2.384942,
0.629931
],
[
4.265519,
-1.266049,
0.003621
],
[
2.78931,
-3.205103,
0.763458
],
[
1.576198,
-2.174851,
1.569758
],
[
1.336519,
-2.653888,
-0.113091
],
[
4.592417,
-0.28168,
-0.322822
],
[
4.763915,
-1.523538,
0.939529
],
[
4.525207,
-2.006106,
-0.754943
]
] |
[
false,
false,
false
] |
C2H6N2O
|
C2H6N2O
|
A6B2C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
0.09090909090909091
] |
[
8,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"nmr_99"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9360623691738762994501830
|
9360623691738762994501830063809191703198594218057172245754183284359780902866155236548535074077058264131757887104245780624890487269910285267013674263062176
| 2025-04-16T21:51:46
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,395.2654
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6989978279144731710190898
|
6989978279144731710190898299331009094237962505891736698598192510646639927473215113375323822559520590381015131246067706962024294926870121999088331932370818
|
520295317760308408767608257978923636035882622185713848958980418679587450037283408543038473238379057797903273293999474555380488924993833613659351197733124
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.354709,
0.269788,
0.672334
],
[
3.498464,
0.401206,
1.077596
],
[
2.592573,
-2.140147,
1.727118
],
[
0.989496,
-2.443431,
0.280356
],
[
3.986851,
0.861062,
-1.621864
],
[
1.847015,
0.731112,
-2.032623
],
[
2.685472,
3.294271,
-2.658211
],
[
2.39367,
4.479151,
-0.850365
],
[
4.327703,
3.57654,
-1.26267
],
[
2.766175,
-1.197469,
-0.331941
],
[
2.620028,
-4.660545,
0.511358
],
[
2.575352,
2.323939,
-0.616291
],
[
2.579572,
0.076731,
0.134388
],
[
2.333551,
-2.313872,
0.406182
],
[
2.758722,
1.036389,
-1.083169
],
[
3.070731,
-3.518609,
-0.161763
],
[
3.247219,
-5.863993,
0.063361
],
[
2.676025,
-7.018837,
0.866663
],
[
3.000583,
3.406679,
-1.358269
],
[
2.860968,
-3.559598,
-1.241845
],
[
4.148381,
-3.346001,
-0.017177
],
[
3.055747,
-5.999551,
-1.013919
],
[
4.337762,
-5.785686,
0.205309
],
[
1.593306,
-7.089077,
0.719269
],
[
3.135024,
-7.962276,
0.549277
],
[
2.871641,
-6.876057,
1.934516
]
] |
[
false,
false,
false
] |
C7H7F9O3
|
C7F9H7O3
|
A9B7C7D3
|
[
"C",
"F",
"H",
"O"
] |
[
0.2692307692307692,
0.34615384615384615,
0.2692307692307692,
0.11538461538461539
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 26
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC(F)(F)COCC)C(F)(F)OC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2860939737138459046805897
|
286093973713845904680589757994443396131444829491160154647460618560581889765469710984528638261837795755057256979958985575805943816186235625954470785783807
| 2025-04-16T18:41:35
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -119.150095
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7328687663518988223419888
|
7328687663518988223419888674399681842465019698428105960035517905700764002205388854333158043814518984598304116821758913713336818719429768301976124085530920
|
1507940064336696099655064618614940250218526205899380665933759228461168594333977347323346792523164752653656449036490804675665110818000729709965764475851791
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.055597,
0.044047,
-0.076694
],
[
0.566221,
1.295092,
0.640752
],
[
0.566396,
-0.029989,
-1.517019
],
[
0.72071,
-0.843363,
0.468242
],
[
2.14909,
0.019012,
-0.061216
],
[
0.913553,
2.197714,
0.131391
],
[
-0.526077,
1.328687,
0.664731
],
[
0.924479,
1.334002,
1.671237
],
[
0.925007,
-0.931267,
-2.017873
],
[
-0.525894,
-0.036518,
-1.557917
],
[
0.913489,
0.832734,
-2.091524
]
] |
[
false,
false,
false
] |
C3H8
|
C3H8
|
A8B3
|
[
"C",
"H"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"nmr_35"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_2846058853647758522910249
|
2846058853647758522910249196438776860878950918322479913408601368336362369516481615834028794387643942054524686170057684881405653528716737477282304835639714
| 2025-04-16T17:43:28
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -232.452683
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4038047870269061365657395
|
4038047870269061365657395339334164823765448106808627174285063147965988962140193413088061257163203007619960720339378141774149414143502371664381351184956330
|
8145872617398340725043093680908420995997955404949874526906509998538786961691179770137513672076831248657232593708101566085278124955688267901236823834322936
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.913271,
-0.040609,
0.029945
],
[
0.239912,
0.914251,
0.734626
],
[
1.000063,
1.962423,
1.509272
],
[
2.328009,
-0.068014,
0.009592
],
[
-1.089619,
0.875149,
0.70454
],
[
0.737438,
2.956873,
1.148417
],
[
0.734782,
1.91158,
2.565269
],
[
2.078865,
1.85895,
1.434961
],
[
2.596352,
-0.917024,
-0.61575
],
[
2.747243,
0.840241,
-0.430616
],
[
2.74749,
-0.218771,
1.007418
],
[
-1.612142,
0.113089,
0.141223
],
[
-1.666313,
1.61099,
1.247574
]
] |
[
false,
false,
false
] |
C4H8O
|
C4H8O
|
A8B4C
|
[
"C",
"H",
"O"
] |
[
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_89"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_2848645639043511745532691
|
2848645639043511745532691856288561362769483945413007400007574489166844153072311661463461668640180291855271763661074048803194770708095361265026801277422109
| 2025-04-16T16:08:56
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -245.060678
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7166872247640423340687142
|
7166872247640423340687142327949327909806230988952125343257679624634058939250003669568686295440931973590391523625532515308492004810345503930926093838196909
|
2054052997601673723793788894846347496461628837431198837169299267995336624748713825432024688594871193094671175253383229049976556534815061034590268345663379
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.109565,
0.042446,
0.166257
],
[
2.938402,
-0.48449,
-0.82116
],
[
2.317481,
0.00294,
0.095793
],
[
3.079471,
0.598817,
1.222865
],
[
2.781002,
1.641469,
1.29376
],
[
2.783147,
0.068034,
2.12383
],
[
4.137842,
0.491224,
1.016394
]
] |
[
false,
false,
false
] |
CH3NO2
|
CH3NO2
|
A3B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.2857142857142857
] |
[
8,
8,
7,
6,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"nmr_33"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9394529309433160548137771
|
9394529309433160548137771646006255173444382545304141914526394036814687268451590032190140125236421254364095969142924159483204359899455811317961180143510608
| 2025-04-17T17:56:16
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -610.052405
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1213576411240259825105674
|
1213576411240259825105674196667611250554881494149331327852424003404787851195500590945484205433217972202112064792748761972072198681232028681635581175801125
|
13102143566039678022974370816217989111961914260203309433480757174966527405839246449405336370091408281871006164297594573024223706308428744898272930011831922
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.084326,
-0.355677,
-0.258209
],
[
3.037141,
-0.978757,
-1.026738
],
[
2.24005,
3.883828,
-0.251508
],
[
2.834706,
1.057759,
-0.07889
],
[
2.789332,
-0.850032,
1.337401
],
[
2.117327,
-0.139909,
2.519503
],
[
2.445214,
-0.242057,
-0.004571
],
[
2.485028,
-0.793727,
3.856205
],
[
2.538777,
1.756274,
-1.302661
],
[
3.039953,
3.171934,
-1.15621
],
[
2.490466,
-1.903353,
1.292745
],
[
3.880646,
-0.818524,
1.434017
],
[
2.41527,
0.914979,
2.521452
],
[
1.02953,
-0.160535,
2.380151
],
[
3.568615,
-0.763079,
4.028634
],
[
1.999298,
-0.278188,
4.692593
],
[
2.172494,
-1.845527,
3.884525
],
[
3.052881,
1.268881,
-2.140309
],
[
1.459288,
1.749747,
-1.483782
],
[
4.066479,
3.190162,
-0.775436
],
[
2.988209,
3.688431,
-2.121672
]
] |
[
false,
false,
false
] |
C6H11F3O
|
C6F3H11O
|
A11B6C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.14285714285714285,
0.5238095238095238,
0.047619047619047616
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCF)CCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9384301643125515419506505
|
9384301643125515419506505728872283439634619743528923339768967756516805100182945509211878245216223926651262865316225604429625333631902319935986590071748852
| 2025-04-17T17:35:57
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -630.666857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5641301149528090146496488
|
564130114952809014649648817682538993563475048364426428302753322843622835037822743261660130386170802450297614517809296860475787657691317953762070981250853
|
13076019509798784334347562119826393029093969908984027726901013427836254957796727133172430612143278731475374340662738412681912638674885280140290980354410942
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.860716,
-2.495767,
-2.696999
],
[
1.129881,
2.806174,
-3.159688
],
[
2.954804,
3.82265,
-2.513408
],
[
3.004577,
2.42882,
-4.196593
],
[
2.764604,
1.696586,
-2.081245
],
[
2.802146,
-0.553365,
-1.295711
],
[
2.304273,
0.357177,
-2.407431
],
[
2.343005,
-1.988321,
-1.488382
],
[
2.470439,
2.658984,
-2.966526
],
[
2.423829,
-0.191776,
-0.330543
],
[
3.896756,
-0.518257,
-1.255748
],
[
2.713885,
0.062487,
-3.377469
],
[
1.209588,
0.36444,
-2.46145
],
[
1.251003,
-2.068082,
-1.552507
],
[
2.706794,
-2.63425,
-0.682867
]
] |
[
false,
false,
false
] |
C4H6F4O
|
C4F4H6O
|
A6B4C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.26666666666666666,
0.4,
0.06666666666666667
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FCCCOC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9375210110552162796923201
|
937521011055216279692320180126235553412125877659707808170175973637529926627086911809345810480001163564628466233177475130713759574057536872640980604909645
| 2025-04-16T17:07:04
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -191.889728
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1338864943277180059153813
|
1338864943277180059153813203703392294867677756838421090728162660151324517098419715423839627365290456250529135205541003207536019097300467113065330508614020
|
10306838374236144977356762447260715551906054309224218179915340178998433373107533293603479148495788677151849292062216627465376642467339018326887239333519322
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.044429,
-0.032814,
0.074333
],
[
0.59474,
0.500189,
-1.156074
],
[
1.046888,
1.878773,
-1.382462
],
[
1.438185,
2.996041,
-1.563416
],
[
0.911872,
-0.121703,
-1.999719
],
[
-0.494916,
0.477139,
-1.123046
],
[
2.005301,
-0.029964,
0.074211
],
[
1.78039,
3.993178,
-1.723048
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
8,
6,
6,
6,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_53"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9403882406665128083480514
|
9403882406665128083480514482316840226744075302037385893360698874127527638471862173218940090138498394797524093357187777951132517913838392431943190774985453
| 2025-04-16T20:08:41
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -390.930252
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1038823261930272268097113
|
1038823261930272268097113106884799469725192210111304235611765508791519137894037595613464789926812102720919986146186913107261015843559534023326020597559409
|
8268129073103821512214261018999525695989524724067884029065167011215038346724789815663786942170449743987384285588582235138230479188582553465797425961344381
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.963056,
-0.02616,
-0.20709
],
[
-0.964584,
-1.356623,
0.303354
],
[
2.682234,
1.519596,
-0.837284
],
[
0.557723,
-1.269025,
0.347554
],
[
2.371023,
0.159994,
-0.223939
],
[
-1.568364,
-1.224401,
-1.10471
],
[
2.129458,
2.698654,
-0.026633
],
[
-1.129723,
-2.324276,
-2.080031
],
[
2.456172,
4.05527,
-0.661072
],
[
-1.259517,
-2.319178,
0.747083
],
[
-1.37367,
-0.568434,
0.949353
],
[
3.774446,
1.611423,
-0.931202
],
[
2.272303,
1.54508,
-1.856704
],
[
1.017851,
-2.097964,
-0.217452
],
[
0.911105,
-1.349502,
1.390288
],
[
2.768692,
0.102591,
0.805704
],
[
2.848141,
-0.645779,
-0.808775
],
[
-2.663191,
-1.237964,
-1.012866
],
[
-1.298257,
-0.243251,
-1.513218
],
[
1.043623,
2.582632,
0.072804
],
[
2.541639,
2.658537,
0.992831
],
[
-1.349336,
-3.323201,
-1.679129
],
[
-1.650967,
-2.22838,
-3.040139
],
[
-0.053981,
-2.275412,
-2.286249
],
[
2.029288,
4.130952,
-1.669695
],
[
2.053523,
4.8838,
-0.065859
],
[
3.540878,
4.202604,
-0.748832
]
] |
[
false,
false,
false
] |
C8H18O
|
C8H18O
|
A18B8C
|
[
"C",
"H",
"O"
] |
[
0.2962962962962963,
0.6666666666666666,
0.037037037037037035
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27
| 3
| 0
|
[
0,
0,
0
] |
[
"dbe",
"esp_O(CCCC)CCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2876375003313629198831436
|
2876375003313629198831436596103485780173754785408102800163633359318112834388692041633814669247980885769031442004098233635529435679842786095322744319856378
| 2025-04-16T17:54:05
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -769.2129
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1128689681604099875413175
|
11286896816040998754131752945476503398583120570822083740722948870451442190158860863299281219825907626138676083580364792150067345388624610772450720123368601
|
3143676363841603518982910134113655621037404353755588464192083804298905045622899806400271110239943400667920303807625351902298478247872551474927634004967478
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.55069,
3.037939,
-1.267561
],
[
1.082482,
1.953512,
-0.059442
],
[
2.556838,
-0.661083,
-4.8455
],
[
4.530134,
2.448772,
0.61248
],
[
2.757669,
3.471994,
1.445609
],
[
2.856723,
0.832203,
-0.889515
],
[
2.246909,
0.39185,
-2.133604
],
[
2.899694,
-0.934713,
-2.48989
],
[
2.42395,
2.002241,
-0.382422
],
[
2.321747,
-1.53067,
-3.762025
],
[
3.208474,
2.304555,
0.909793
],
[
1.167724,
0.280794,
-1.978301
],
[
2.426124,
1.144472,
-2.905414
],
[
3.979867,
-0.791445,
-2.607764
],
[
2.748181,
-1.649634,
-1.670256
],
[
2.795999,
-2.487076,
-4.004953
],
[
1.235788,
-1.670285,
-3.696761
],
[
3.087586,
1.499882,
1.640177
]
] |
[
false,
false,
false
] |
C5H7F5O
|
C5F5H7O
|
A7B5C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCF)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9423384227652221886040113
|
9423384227652221886040113498441410792787699703613211751202789855833546904476045258891739655288529015614862222028894471040250635971399765560952633180108367
| 2025-04-16T21:52:07
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -962.362282
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4887308186993643158873538
|
4887308186993643158873538037418740861393527221767658010956913774081329387728324034182644458066929586290215694748990957068684737780060569570744612163534197
|
3986057957118660415014690576074475602238628082218910332794628502565921908903990168689373789657159152903692883716426655063863652068486895556203887577276261
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.507126,
3.229581,
-2.422182
],
[
-0.095856,
2.656292,
-0.829046
],
[
-0.490976,
5.350999,
-1.013925
],
[
1.545748,
4.764542,
-1.539391
],
[
0.137324,
5.346158,
-3.104926
],
[
0.167222,
1.142299,
-3.29323
],
[
0.395044,
-2.166042,
-0.670377
],
[
0.137383,
-1.198658,
-2.844552
],
[
0.704042,
0.144496,
-2.407814
],
[
0.640268,
2.447495,
-3.101471
],
[
-0.189663,
3.225342,
-2.072581
],
[
0.714275,
-2.357055,
-2.040475
],
[
0.251469,
4.704504,
-1.922701
],
[
0.870329,
-3.20397,
0.177764
],
[
0.467277,
-2.878578,
1.606659
],
[
-0.952994,
-1.181788,
-2.733379
],
[
0.359285,
-1.355394,
-3.907887
],
[
1.804329,
0.145889,
-2.487107
],
[
0.431518,
0.357748,
-1.370349
],
[
0.550563,
2.972879,
-4.057413
],
[
1.692212,
2.469934,
-2.781653
],
[
0.29514,
-3.311713,
-2.400525
],
[
1.811043,
-2.408897,
-2.166985
],
[
0.441112,
-4.170203,
-0.139115
],
[
1.967729,
-3.284727,
0.090222
],
[
-0.622407,
-2.805089,
1.689679
],
[
0.818123,
-3.66132,
2.28957
],
[
0.901297,
-1.922563,
1.919089
]
] |
[
false,
false,
false
] |
C8H13F5O2
|
C8F5H13O2
|
A13B8C5D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.17857142857142858,
0.4642857142857143,
0.07142857142857142
] |
[
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCCOCC)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2932191288862616291244262
|
2932191288862616291244262721403908456148330026531836951342127307848530667863470480844103889932785033022243178173495529604756883501844079720029432968205390
| 2025-04-16T21:09:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,265.439063
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6403677028259582876224509
|
6403677028259582876224509317492266570465308417198062985529775018773031701636073087016933604471443894106408312176773968005455062260677027943805709502596218
|
9594837550911603437601959703172952883707137158185004305810503158831438162556943704245111021926734817051773720075433698799342050488369321720043093374253480
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.901111,
-0.459282,
0.495305
],
[
2.808099,
-1.164938,
1.292297
],
[
2.543504,
-0.918002,
-0.858457
],
[
2.973311,
3.000191,
1.740301
],
[
1.159767,
1.829974,
2.029979
],
[
3.070522,
1.08757,
2.783785
],
[
3.882426,
3.170957,
-1.013001
],
[
3.624283,
1.39575,
-2.248404
],
[
1.419837,
4.141135,
-1.874893
],
[
2.820832,
3.665142,
-3.516923
],
[
2.135973,
1.800826,
-0.601838
],
[
2.765179,
1.049146,
0.427902
],
[
2.234481,
-0.397015,
0.345267
],
[
2.47511,
1.750721,
1.771585
],
[
2.941404,
2.357381,
-1.558523
],
[
2.039037,
3.131654,
-2.541295
],
[
3.850523,
1.009398,
0.304938
],
[
1.29014,
2.472992,
-2.989743
]
] |
[
false,
false,
false
] |
C5H2F10O
|
C5F10H2O
|
A10B5C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)C(OC(F)(F)C(F)F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_2905564041895530339539444
|
2905564041895530339539444662401042346462464575574032143051170084127961739422244444346012213129700359940575384716941984489828400357252552867446670761794223
| 2025-04-16T18:09:42
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -510.815798
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4276333408328236698185095
|
4276333408328236698185095613840342141895590401051337146452150107921234153447516744121414379028815129510868007775431274167847928050602264578878991017631803
|
10424873031324823257111919152859350073046247479585927492005681518292803691537417735223508280001134614556474041339440331477368559717313181425985023596905651
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.487506,
2.813959,
1.795987
],
[
1.22083,
1.059235,
1.451343
],
[
3.057815,
1.352648,
0.171731
],
[
2.890952,
1.556955,
-2.213575
],
[
2.565688,
0.071658,
-2.444053
],
[
2.406845,
2.111826,
-0.881556
],
[
1.065533,
-0.250153,
-2.43665
],
[
2.550535,
1.476014,
1.420559
],
[
3.356359,
0.691441,
2.424789
],
[
2.431201,
2.166527,
-3.005229
],
[
3.975735,
1.711649,
-2.283691
],
[
2.997219,
-0.2265,
-3.409057
],
[
3.073323,
-0.52655,
-1.677337
],
[
1.32256,
2.016287,
-0.772282
],
[
2.679387,
3.166296,
-0.767017
],
[
0.522937,
0.367123,
-3.165353
],
[
0.890469,
-1.301185,
-2.69511
],
[
0.618124,
-0.078029,
-1.450822
],
[
4.382908,
1.065104,
2.435678
],
[
2.909428,
0.809341,
3.414415
],
[
3.355135,
-0.364106,
2.142808
]
] |
[
false,
false,
false
] |
C6H12F2O
|
C6F2H12O
|
A12B6C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCC)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9458335798047466740400578
|
9458335798047466740400578815847876365615117978765681671296695201975282013319009448778565117499227995386432578468222529729392214492243079481086222619536703
| 2025-04-16T21:28:46
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,007.016457
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9100394047098633879490461
|
9100394047098633879490461068556619651034852679557251919857400707215432437703078472863105001870872922340285379294086878896791758784204401731934156604726032
|
4793133332797638522886267127883360767133867159180357918088873912659865163363763722144688200988222965934363700769097250600705902321406424542802897171690180
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.608668,
0.692695,
0.055993
],
[
3.458936,
1.562794,
1.788436
],
[
5.017105,
0.283631,
0.953666
],
[
4.148263,
1.88633,
-0.247776
],
[
1.366961,
-1.857549,
0.720211
],
[
3.502479,
-2.112638,
1.075721
],
[
2.326162,
-0.806989,
2.367986
],
[
3.225333,
-0.429355,
-1.096788
],
[
2.793864,
-0.033615,
0.123274
],
[
2.378328,
-1.287429,
-1.919175
],
[
3.879715,
0.946545,
0.671952
],
[
2.494589,
-1.221779,
1.102443
],
[
2.849098,
-1.128324,
-3.355674
],
[
2.642648,
0.286941,
-3.906131
],
[
2.488395,
-2.318295,
-1.567234
],
[
1.336755,
-0.972747,
-1.801453
],
[
3.908351,
-1.410249,
-3.411124
],
[
2.294197,
-1.858962,
-3.960056
],
[
3.20138,
1.020599,
-3.316238
],
[
2.983205,
0.354258,
-4.945331
],
[
1.582338,
0.568926,
-3.879703
]
] |
[
false,
false,
false
] |
C6H7F7O
|
C6F7H7O
|
A7B7C6D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.3333333333333333,
0.3333333333333333,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(OCCC)(C(F)(F)F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9491490896268551631204817
|
9491490896268551631204817209297088753763032736974373568470089494257094181007693778659525773548451454615722571045237533728726574408259295695662051285484454
| 2025-04-16T18:57:59
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -237.102053
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1327957706060063220554837
|
13279577060600632205548374545963845558504941348523739297039029283379413636327794923169646348160070834239703353866281062561328509633951992700474510077966822
|
13341899407467053159520102832106144593257705556335668553713622534577995908375029151651313700171011351943101745728894079958046137784547064189956850303354826
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.020249,
0.074137,
-0.028421
],
[
0.501394,
1.361563,
0.600784
],
[
0.489063,
-0.158188,
-1.437074
],
[
0.942367,
1.578813,
2.046041
],
[
1.014277,
-1.441605,
-2.064875
],
[
2.44696,
1.75366,
2.213398
],
[
0.742291,
-0.775917,
0.607288
],
[
2.115144,
0.086668,
-0.060621
],
[
0.825386,
2.215341,
-0.006899
],
[
-0.59331,
1.355753,
0.560017
],
[
-0.605587,
-0.183705,
-1.408884
],
[
0.758151,
0.696293,
-2.067431
],
[
0.434157,
2.463631,
2.440513
],
[
0.602408,
0.734219,
2.655403
],
[
0.734123,
-2.31245,
-1.466511
],
[
0.618658,
-1.587781,
-3.071786
],
[
2.105057,
-1.425441,
-2.133894
],
[
2.813557,
2.578046,
1.59539
],
[
2.70514,
1.974975,
3.250766
],
[
2.993655,
0.853888,
1.923934
]
] |
[
false,
false,
false
] |
C6H14
|
C3H7
|
A7B3
|
[
"C",
"H"
] |
[
0.3,
0.7
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 2
| 0
|
[
0,
0,
0
] |
[
"nmr_26"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_2986895172938830395018241
|
2986895172938830395018241473542238836876191421922921277371105573497722363025523906686169271243846993448355329651957318161846706360426093789976956951902777
| 2025-04-16T21:13:40
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -880.031214
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6693542633373341663576794
|
6693542633373341663576794820954808064424418616356870921196286885385181724999292339679274641255180528085217897111676505965667448225200769841909518820451577
|
6474337679930284314381817482939394779503260587323859337287992983239481796691375004924963518336456406513977236403083687750197257608019527518806774266146025
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.415401,
-0.000795,
0.153149
],
[
0.361249,
1.413275,
0.912244
],
[
0.727081,
0.433408,
-1.361164
],
[
-1.135356,
-0.411635,
0.080483
],
[
1.329118,
-1.01662,
0.738124
],
[
1.60169,
2.043462,
1.332356
],
[
1.025731,
-0.591256,
-2.347677
],
[
-1.761155,
-1.034548,
1.234869
],
[
1.24287,
3.190624,
2.257874
],
[
1.544862,
0.106361,
-3.590711
],
[
-3.111805,
-1.565811,
0.793475
],
[
2.22558,
1.295854,
1.833941
],
[
2.125813,
2.400636,
0.437554
],
[
1.76676,
-1.2802,
-1.928168
],
[
0.103225,
-1.146477,
-2.556627
],
[
-1.109143,
-1.834753,
1.601359
],
[
-1.867069,
-0.275545,
2.019497
],
[
0.714744,
2.820815,
3.143243
],
[
2.155041,
3.703792,
2.584963
],
[
0.599715,
3.914077,
1.745653
],
[
2.461705,
0.661913,
-3.366403
],
[
1.767461,
-0.634829,
-4.367543
],
[
0.799336,
0.807598,
-3.980394
],
[
-2.991704,
-2.317272,
0.005799
],
[
-3.624477,
-2.030905,
1.643909
],
[
-3.739202,
-0.754948,
0.408405
]
] |
[
false,
false,
false
] |
C6H15O4P
|
C6H15O4P
|
A15B6C4D
|
[
"C",
"H",
"O",
"P"
] |
[
0.23076923076923078,
0.5769230769230769,
0.15384615384615385,
0.038461538461538464
] |
[
15,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26
| 4
| 0
|
[
0,
0,
0
] |
[
"tep",
"esp_P(=O)(OCC)(OCC)OCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9511212552885992971040491
|
9511212552885992971040491369978274097046112020277690309480424866633880041217555189257591867023143923920143493371041181127070492811848286618902374291564936
| 2025-04-16T20:26:29
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -232.459373
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4329797759340847930701920
|
4329797759340847930701920134201036147203728750288435288639708390024933956415791650511115728472673284682402026400277090471959559630866699440844524932541289
|
2851295547297827799188293343162597361745963119831672051230942327323616267791147787497934845843905169826208495366547476236417289897516488887835729477688748
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.132535,
-0.018161,
-0.015561
],
[
-1.128152,
-0.724244,
-0.217635
],
[
-1.104996,
0.742481,
0.24268
],
[
0.295614,
-1.17755,
0.129279
],
[
0.320794,
1.161659,
-0.137801
],
[
-1.295333,
-0.780655,
-1.300695
],
[
-1.89691,
-1.32593,
0.278546
],
[
-1.870481,
1.362754,
-0.235331
],
[
-1.245267,
0.802539,
1.329361
],
[
0.357105,
-1.536214,
1.16811
],
[
0.676779,
-1.963888,
-0.53196
],
[
0.366145,
1.521104,
-1.177153
],
[
0.736777,
1.936974,
0.51545
]
] |
[
false,
false,
false
] |
C4H8O
|
C4H8O
|
A8B4C
|
[
"C",
"H",
"O"
] |
[
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"thf",
"esp_O1CCCC1"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3009433255675941997532016
|
3009433255675941997532016135372947860269261379358293990289701228829205963626501723050935660481457586840973178227586670656859427529844278505816384061426012
| 2025-04-16T15:43:39
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -883.752587
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4493548699179853162680206
|
4493548699179853162680206473539035169841770051041285334604871852992080164996603609468075484958357072448770441938642567701121582608711980421948825766634162
|
11028631897607710011300226847348264522412069480034050589360162409216947814441655972094735205392693994896437740711934786512656613448138463370860991928764979
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.03558,
-0.333545,
-0.18824
],
[
2.882528,
-1.210014,
-0.960808
],
[
4.220702,
-0.492796,
1.404879
],
[
2.379549,
0.392656,
2.184309
],
[
2.177373,
3.717342,
-1.181263
],
[
2.84709,
0.982492,
-0.442443
],
[
2.403357,
-1.803137,
1.669754
],
[
2.401845,
-0.242816,
-0.110388
],
[
2.84923,
-0.582385,
1.33958
],
[
2.548517,
1.434709,
-1.781654
],
[
2.724598,
-2.278961,
3.008361
],
[
3.022075,
2.862792,
-1.898437
],
[
2.128301,
-3.667062,
3.13492
],
[
3.082528,
0.805392,
-2.50344
],
[
1.470913,
1.372873,
-1.962736
],
[
3.813538,
-2.291528,
3.121037
],
[
2.295425,
-1.583348,
3.736617
],
[
4.033636,
2.976212,
-1.495177
],
[
2.998571,
3.17545,
-2.94886
],
[
2.55531,
-4.341649,
2.385774
],
[
2.343125,
-4.069969,
4.131291
],
[
1.0426,
-3.63561,
2.997612
]
] |
[
false,
false,
false
] |
C6H9F5O2
|
C6F5H9O2
|
A9B6C5D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2727272727272727,
0.22727272727272727,
0.4090909090909091,
0.09090909090909091
] |
[
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCF)C(F)(F)OCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9543463686641697501596784
|
9543463686641697501596784424315761908164496596923687964428489647076548564709714340722829907411118116251863682565873365358220872142356923663945735600666722
| 2025-04-16T16:06:23
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -928.393216
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5101867492773180760679801
|
5101867492773180760679801760805156889537678581851960613806002791110763836855831350584697356429258910196940019335341677385400723291419948235463576834485076
|
5852569610647804230139025983654536860641153250367774171572317884045423227122387220499929712394676450085171601574554571607706975765579731829012159715271467
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.31638,
0.849243,
0.553674
],
[
1.193968,
0.316052,
0.287389
],
[
2.558066,
-1.384539,
1.939977
],
[
1.898571,
-2.350632,
0.095688
],
[
4.001559,
-1.821925,
0.360535
],
[
3.765948,
1.163896,
-3.786844
],
[
1.65691,
0.638094,
-4.043648
],
[
2.387702,
1.264469,
-2.000474
],
[
2.469175,
-0.043226,
-0.032015
],
[
2.663088,
-0.061391,
-1.541412
],
[
2.736184,
-1.429452,
0.615299
],
[
2.501285,
1.46211,
-3.338314
],
[
3.69453,
-0.345844,
-1.768412
],
[
1.967607,
-0.779671,
-1.984895
],
[
2.269458,
2.502566,
-3.565039
]
] |
[
false,
false,
false
] |
C4H3F7O
|
C4F7H3O
|
A7B4C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] |
[
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COC(F)F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9550393452687382448984751
|
9550393452687382448984751623818075573365181336095652884717834708097644646617514650643023248628262497198444810386565023407902925849374910160090332279950744
| 2025-04-16T16:48:30
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -729.921794
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1194414234207149721134119
|
11944142342071497211341198469846100430857661280692003247495043580647128848100626604739378464079072233217526060573232763113391478125471749761782500052792562
|
2631855435689082449774289786413781355697728049418293600306745145633547227697011621536146517456793005310267354023652667167100335909552466506770145427392587
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.050941,
2.015755,
-0.115015
],
[
4.38236,
-0.016776,
-0.546552
],
[
4.483228,
0.683328,
1.519969
],
[
1.089383,
3.899308,
-2.840693
],
[
0.41958,
1.858585,
-3.271747
],
[
0.974728,
2.403745,
-1.148869
],
[
2.73488,
1.544003,
0.174892
],
[
2.352197,
1.970195,
-1.237297
],
[
4.163889,
1.056386,
0.25762
],
[
0.405737,
2.833497,
-2.299128
],
[
2.084799,
0.732924,
0.516213
],
[
2.627883,
2.384156,
0.867459
],
[
2.974841,
2.798702,
-1.586878
],
[
2.428861,
1.136097,
-1.940658
],
[
-0.624998,
3.130566,
-2.103815
]
] |
[
false,
false,
false
] |
C4H5F5O
|
C4F5H5O
|
A5B5C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)CCOC(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9570034420405912309232159
|
9570034420405912309232159465756807856838812600473778349965698947912600759159575280061957092338209361947632631379893323916720275103328703713335745080795353
| 2025-04-16T16:21:06
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -174.512757
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9670143191397051485511031
|
967014319139705148551103151724596786061184101355355300257902936008744757965781295479794792281853879176408210011974369881955209694774708559747091596262052
|
279654830988862527360355861366373743117607107809768942314395025125950927899943045025698978041002444859340843119702020936613101960867713659558564716514351
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.037129,
0.006781,
-0.072122
],
[
0.561495,
-0.358618,
-1.408157
],
[
1.083341,
-1.709687,
-1.889051
],
[
-0.958449,
-0.321021,
-1.418754
],
[
0.92832,
0.414413,
-2.091816
],
[
0.724549,
-2.510146,
-1.234501
],
[
0.746779,
-1.927773,
-2.905631
],
[
2.175691,
-1.731032,
-1.882536
],
[
-1.323935,
0.659635,
-1.111138
],
[
-1.349303,
-0.543855,
-2.413253
],
[
-1.361325,
-1.067087,
-0.726175
],
[
0.710067,
-0.677801,
0.601632
],
[
2.0491,
-0.027679,
-0.042418
]
] |
[
false,
false,
false
] |
C3H9N
|
C3H9N
|
A9B3C
|
[
"C",
"H",
"N"
] |
[
0.23076923076923078,
0.6923076923076923,
0.07692307692307693
] |
[
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_56"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3041266489973836240202611
|
3041266489973836240202611767591896236854503013241343160254643745247638755473189858030086360441727937103148688237023357235604635082531928562869151597953086
| 2025-04-16T22:03:29
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -462.686705
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1668238594246255928014736
|
1668238594246255928014736271530158650947708856015987335060884546439312327629448838017921076836957625522448224717572842433406329427483542143981813512832232
|
8120176279165305699183127428977329798340680313543772275474679386441473566925075742080567128279798358934222844009495486685643968993261709169409200089643307
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000001,
0.197797,
0.00001
],
[
-3.54252,
-0.401443,
-0.000271
],
[
3.542524,
-0.401445,
0.000263
],
[
-1.180861,
-0.580832,
-0.000239
],
[
1.180861,
-0.58084,
0.000243
],
[
-2.363239,
0.376975,
0.000232
],
[
2.363239,
0.376968,
-0.000225
],
[
-4.714978,
0.383456,
0.000075
],
[
4.714977,
0.383462,
-0.000086
],
[
-1.228168,
-1.229622,
-0.889523
],
[
-1.228065,
-1.230357,
0.888514
],
[
1.22817,
-1.229638,
0.88952
],
[
1.228055,
-1.230354,
-0.888517
],
[
-2.314833,
1.027709,
-0.888513
],
[
-2.314946,
1.02671,
0.889712
],
[
2.314836,
1.027692,
0.888526
],
[
2.314937,
1.026711,
-0.889698
],
[
-5.564395,
-0.304765,
-0.000251
],
[
-4.775542,
1.026972,
-0.892621
],
[
-4.775567,
1.02615,
0.893361
],
[
4.775553,
1.026164,
-0.893367
],
[
5.564398,
-0.304753,
0.000226
],
[
4.775543,
1.026971,
0.892615
]
] |
[
false,
false,
false
] |
C6H14O3
|
C6H14O3
|
A14B6C3
|
[
"C",
"H",
"O"
] |
[
0.2608695652173913,
0.6086956521739131,
0.13043478260869565
] |
[
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23
| 3
| 0
|
[
0,
0,
0
] |
[
"esp_O(CCOC)CCOC"
] | null |
data/MD/4048/MD_1326505941519380428594048.json
| null | null | null |
{"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"}
|
PO_9595575538193408614460455
|
9595575538193408614460455785378589632470693436074433573215145319893458396606774826973900849730498547730582587336187704894475549727158882394692189936693861
| 2025-04-16T18:29:46
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -748.605514
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7542202169114546508725016
|
7542202169114546508725016545018516874613775634264550958776106051196287440067620831879595874160997753020129576295128294983797050393663921305022271691339529
|
782326428288819811198315711289196686844149757364077718148889677359763846210670342335682917211779484116597140105095341983797476471363608570489838573743472
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.518209,
2.547553,
1.70165
],
[
0.624525,
1.506272,
1.348494
],
[
3.751569,
0.095805,
2.254656
],
[
1.980982,
0.53839,
3.50083
],
[
2.398177,
1.026783,
0.036258
],
[
2.718887,
1.452191,
-2.332665
],
[
2.110315,
1.978668,
-1.028262
],
[
2.100008,
0.08875,
-2.692125
],
[
2.387009,
2.481257,
-3.430866
],
[
4.245861,
1.319295,
-2.184804
],
[
1.995588,
1.354169,
1.274328
],
[
2.394405,
0.223046,
2.242481
],
[
1.022728,
2.081088,
-1.112174
],
[
2.545912,
2.945212,
-0.754166
],
[
1.010036,
0.16382,
-2.797964
],
[
2.506461,
-0.275036,
-3.643373
],
[
2.316613,
-0.65854,
-1.921789
],
[
2.812459,
3.466424,
-3.201099
],
[
2.802844,
2.154561,
-4.391134
],
[
1.303375,
2.598831,
-3.55909
],
[
4.704305,
2.284705,
-1.935253
],
[
4.50596,
0.607129,
-1.395132
],
[
4.690097,
0.967906,
-3.123798
],
[
1.945485,
-0.727353,
1.941218
]
] |
[
false,
false,
false
] |
C7H12F4O
|
C7F4H12O
|
A12B7C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.16666666666666666,
0.5,
0.041666666666666664
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(C)(C)C)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3139457327023091390286707
|
313945732702309139028670756609751944590788056928657644004385715382490461122313533576206490490835481062454639250910169741865627407887444565246986109263904
| 2025-04-16T21:09:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -769.196417
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1155112872974478636946030
|
1155112872974478636946030111296325256742313854079774355615609272072521943566313515802181827268014318286162062967963943587738839614688416586384629348787288
|
5944930171053990913051830670630276366403172295779130538370533219474962390796989137016747364565118401962065775293434448701613028848509920932880634063413245
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.271569,
-0.278342,
0.052872
],
[
3.214558,
-1.327068,
0.162669
],
[
2.757281,
0.294866,
2.297582
],
[
4.395203,
1.056946,
1.016908
],
[
2.94756,
4.501389,
-1.957686
],
[
2.466875,
1.671304,
-1.59077
],
[
2.629142,
-0.106092,
-0.038339
],
[
3.005729,
0.377344,
-1.430461
],
[
3.041381,
0.856327,
1.089536
],
[
2.800524,
2.281246,
-2.828956
],
[
2.235361,
3.682548,
-2.844785
],
[
4.101931,
0.380328,
-1.510873
],
[
2.59144,
-0.336355,
-2.158659
],
[
2.532654,
1.818537,
1.004333
],
[
3.893158,
2.319779,
-2.958941
],
[
2.367449,
1.708894,
-3.666964
],
[
2.327724,
4.118518,
-3.846131
],
[
1.186989,
3.683812,
-2.528626
]
] |
[
false,
false,
false
] |
C5H7F5O
|
C5F5H7O
|
A7B5C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCF)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9655927487170682100370384
|
9655927487170682100370384562766310572844439296261114639027244408185829895760384860968055054928067247957044886312278539377134156666134578211801144618070204
| 2025-04-16T21:22:14
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -510.817059
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3581373706644956662632199
|
3581373706644956662632199338863874235512594364784565890894216649265607934100153638670474886977623095646413290563443977912612674302544406002706987333405697
|
961506095385751422952346005439347398704006662771317415151285490662423885263734571983268746637190378529014738812361259299261358470558289943088185406358731
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.142101,
0.404084,
-0.133259
],
[
3.058596,
1.4514,
-0.304727
],
[
2.932044,
-0.396001,
0.988032
],
[
2.878766,
-0.664218,
-1.37345
],
[
2.26404,
-2.068934,
-1.348792
],
[
2.516012,
0.176458,
-0.167645
],
[
2.64224,
-2.8764,
-2.5957
],
[
2.639163,
0.312517,
2.219548
],
[
3.19943,
-0.522913,
3.35544
],
[
2.546125,
-0.108854,
-2.257612
],
[
3.972811,
-0.719852,
-1.408589
],
[
2.601064,
-2.59189,
-0.446051
],
[
1.172787,
-1.982934,
-1.276432
],
[
3.730425,
-2.995319,
-2.676663
],
[
2.19808,
-3.878129,
-2.566438
],
[
2.292218,
-2.381972,
-3.51097
],
[
3.106285,
1.302135,
2.177169
],
[
1.554547,
0.435977,
2.306232
],
[
4.281665,
-0.650427,
3.245816
],
[
3.002543,
-0.027267,
4.313109
],
[
2.733109,
-1.513753,
3.374491
]
] |
[
false,
false,
false
] |
C6H12F2O
|
C6F2H12O
|
A12B6C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC)CCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9683509141293565287794547
|
9683509141293565287794547372404584216046276195674959753193940493277954831110632952248748306976338290256879978145395491148512812708078838211326990034406120
| 2025-04-16T21:27:46
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -748.603263
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3531241961712275056254718
|
3531241961712275056254718930912994988043551375939134571968904596401310768199659859525698808647514503377981206372688854574809489853599681758675233833838819
|
509737871547528787955391530134591900449202702881333467195723425596632550215936865627595959626290441284237485437075061407585495425784904998220850601353878
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.315292,
-2.8991,
0.789105
],
[
0.688039,
-1.523883,
0.283023
],
[
3.762874,
-1.998779,
-1.421687
],
[
1.736512,
-2.734888,
-1.905283
],
[
2.718877,
-0.677024,
0.782579
],
[
2.325544,
2.022161,
1.920665
],
[
3.061794,
0.856463,
2.6008
],
[
0.824866,
2.103058,
2.234224
],
[
2.550254,
-0.52539,
2.223893
],
[
0.166923,
3.34902,
1.629119
],
[
2.058474,
-1.689612,
0.198422
],
[
2.431815,
-1.734916,
-1.296161
],
[
2.972712,
0.944002,
3.693209
],
[
4.132593,
0.907808,
2.365339
],
[
2.807457,
2.959027,
2.233866
],
[
2.466653,
1.951455,
0.83408
],
[
0.314054,
1.208877,
1.852536
],
[
0.679578,
2.102812,
3.32501
],
[
1.491533,
-0.65133,
2.468212
],
[
3.125823,
-1.315143,
2.716324
],
[
0.279267,
3.361105,
0.537307
],
[
-0.905326,
3.385898,
1.854975
],
[
0.624381,
4.267096,
2.019853
],
[
2.204049,
-0.784476,
-1.786411
]
] |
[
false,
false,
false
] |
C7H12F4O
|
C7F4H12O
|
A12B7C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.16666666666666666,
0.5,
0.041666666666666664
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCCC)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9700626248772497054327859
|
9700626248772497054327859422460112575805949272634297842229169706892086297156254928763592728712718345416365158318275956579179430997769353659174710586185551
| 2025-04-16T15:43:44
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -233.695598
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8213268889417774884665131
|
8213268889417774884665131737603235087274924350946112374840426657752627000713082311128411881007021289630945145731854903639719284058117476791438266621803768
|
9182360812290178257331591896369976484766222066957497909963206910622787997634301023611345253977338480230094802287940293835467886609645797270101917105079541
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.860436,
0.050951,
0.026204
],
[
0.993428,
-0.517347,
-2.356098
],
[
2.517365,
-0.573607,
-2.439887
],
[
0.424869,
-0.843935,
-0.9833
],
[
3.106757,
-1.944335,
-2.128608
],
[
0.56348,
-1.221128,
-3.078049
],
[
0.652361,
0.481721,
-2.641364
],
[
2.821248,
-0.271991,
-3.445622
],
[
2.94845,
0.178081,
-1.769599
],
[
0.657894,
-1.879626,
-0.704875
],
[
-0.662439,
-0.755259,
-1.005613
],
[
2.68168,
-2.710204,
-2.782498
],
[
4.188729,
-1.948902,
-2.270375
],
[
2.912601,
-2.251724,
-1.098028
],
[
1.800861,
-0.076574,
0.165931
]
] |
[
false,
false,
false
] |
C4H10O
|
C4H10O
|
A10B4C
|
[
"C",
"H",
"O"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"bde_bond_22"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3983272811603935012139856
|
3983272811603935012139856193568800735694564062328103579095969181113122393757817653343733809788743505582413298542354625469233441694495686631619325355427932
| 2025-04-16T15:44:22
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -248.550403
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1259351405600131206091014
|
12593514056001312060910149202995811607492437643426591385834757183937671701983215276767329207426241290091667434925229640127249173474886948443692369023072188
|
6675795835244097340541603108519771429179951519868189860027547644601912359230905251880034034040452564360251414793811038106439817257999059977216512066911031
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.023718,
0.443912,
-0.120716
],
[
2.911022,
0.464232,
1.162349
],
[
4.343327,
0.284724,
1.222192
],
[
2.236649,
0.815953,
2.391947
],
[
2.228425,
0.311656,
0.015017
],
[
4.832537,
1.203851,
1.55468
],
[
4.601514,
-0.516508,
1.919334
],
[
4.724808,
0.024362,
0.235589
],
[
1.172789,
0.91534,
2.192695
],
[
2.393702,
0.040674,
3.146081
],
[
2.623136,
1.761856,
2.77955
],
[
2.882565,
0.0443,
-0.831397
]
] |
[
false,
false,
false
] |
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
[
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"nmr_92"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9758228295956752104883674
|
9758228295956752104883674537075336809074332149643719153439479529778047212724878765181509445248057591758257977696815467990731793847468702104130216850249134
| 2025-04-16T21:09:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -669.986871
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1160282043845130893781424
|
11602820438451308937814243041103923576447289023233839453862284734848948866074629598665219333387452638163392107708305188778418441780964969256879142837403450
|
12852919642542753460708216439650703138707293023854762559123045600488065872305765332140775475777743670804448446803067214377525951518357208088532416679920905
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.094159,
0.383482,
0.042184
],
[
2.992251,
1.428404,
0.339592
],
[
2.828772,
-1.358426,
4.415029
],
[
2.40307,
-2.815063,
2.799519
],
[
2.840821,
-0.747664,
0.907614
],
[
2.905913,
-0.211439,
-1.398841
],
[
2.46532,
0.191645,
-0.007445
],
[
2.458088,
-0.503463,
2.267744
],
[
2.512809,
0.809014,
-2.470505
],
[
3.043971,
-1.636844,
3.084717
],
[
3.991981,
-0.347158,
-1.360224
],
[
2.45856,
-1.190572,
-1.599858
],
[
2.870923,
0.446584,
2.620923
],
[
1.369046,
-0.502532,
2.374253
],
[
2.96596,
1.785297,
-2.271328
],
[
2.855344,
0.466971,
-3.452629
],
[
1.426635,
0.93742,
-2.513309
],
[
4.115948,
-1.788766,
2.928333
]
] |
[
false,
false,
false
] |
C5H8F4O
|
C5F4H8O
|
A8B5C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)F)CC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9733046099778624986420372
|
9733046099778624986420372495168605512435007381573255287571797209542406577681552069854946299816709350691762234222649962545626936580701220356189962144796143
| 2025-04-16T21:23:51
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -193.184121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4210427230867578913496301
|
4210427230867578913496301838313190116208276152954509653606927224276224359685187262881039118475898668725000657972684608710997353216660369159916590212985576
|
3601282904977788001762511825602752654219288934013459975217889004733576007316862874189100255987498335518952522672110128932008319734344392298740852656416241
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.099452,
-0.059103,
-0.067937
],
[
2.30993,
-0.05576,
-0.042115
],
[
3.077926,
0.052025,
1.244962
],
[
3.109458,
-0.163159,
-1.318428
],
[
3.728198,
-0.819232,
1.355482
],
[
3.728833,
0.929001,
1.208648
],
[
2.400432,
0.123417,
2.093019
],
[
2.836549,
-1.088607,
-1.82778
],
[
2.836789,
0.664504,
-1.974935
],
[
4.184314,
-0.148755,
-1.144815
]
] |
[
false,
false,
false
] |
C3H6O
|
C3H6O
|
A6B3C
|
[
"C",
"H",
"O"
] |
[
0.3,
0.6,
0.1
] |
[
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_3"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9786176835341805838187674
|
9786176835341805838187674783581891660486781310691089374080366968349859549624067491219865964081032206135422989372705979782884131845554519367727173397216153
| 2025-04-16T20:37:32
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -808.555141
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7210121195943796038002228
|
7210121195943796038002228471031850588501926749907624237380497847629502172936337478894391742825382981686944468460019500272459043018656101183957399369587340
|
10649518957385088004031317243256054598830320826548720391101095366409520272609188755864973359363962513596967173650560563054867622332616606920257677008572834
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.212216,
0.347032,
0.38662
],
[
2.962313,
-0.682578,
1.197568
],
[
3.557721,
2.274838,
-1.847943
],
[
1.729379,
2.843593,
-0.806227
],
[
3.637199,
3.736134,
-0.232841
],
[
2.831128,
-0.333682,
-1.030492
],
[
3.300454,
1.501967,
0.403334
],
[
2.569843,
0.18416,
0.182127
],
[
2.183068,
-1.59028,
-1.378875
],
[
2.543491,
-1.892291,
-2.824828
],
[
3.04342,
2.580289,
-0.635971
],
[
2.018426,
-0.841601,
-3.809936
],
[
3.00046,
1.893696,
1.377472
],
[
4.374152,
1.303022,
0.418335
],
[
2.544455,
-2.366853,
-0.696709
],
[
1.101547,
-1.471858,
-1.2525
],
[
3.634827,
-1.97822,
-2.905576
],
[
2.128297,
-2.880972,
-3.06381
],
[
2.438877,
0.144781,
-3.589534
],
[
2.284992,
-1.104797,
-4.839773
],
[
0.925096,
-0.762318,
-3.754552
]
] |
[
false,
false,
false
] |
C6H9F5O
|
C6F5H9O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCC)CC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9811185442270962662392433
|
9811185442270962662392433384360553593670739753894908101244599119586692023285873368636434504938948353120096745561751081260220227551898237742659626708774561
| 2025-04-16T16:57:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -649.362648
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6844266716151114774425397
|
6844266716151114774425397760398175456923147183628003052132294185957851638500345422725462713808354000484551081187553793732335074571815484604298170010989628
|
7310572705073278686179988492322833726536773803849410298238670965842821525424098055869725777267261291322328436304205749292016692636365940323204033917238187
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.380967,
-0.772253,
1.683994
],
[
1.481683,
-0.063116,
0.878603
],
[
3.335429,
0.957298,
0.351112
],
[
0.479241,
-2.30168,
-1.650976
],
[
2.504213,
-2.618469,
-0.434867
],
[
2.977433,
-1.169181,
-0.634665
],
[
0.987748,
-2.79406,
-0.41864
],
[
-0.926311,
-2.467173,
-1.831919
],
[
-1.78391,
-1.5291,
-0.975677
],
[
2.790397,
-0.26913,
0.565454
],
[
-1.455084,
-0.049548,
-1.199557
],
[
2.9071,
-3.212638,
-1.263336
],
[
2.923923,
-3.028085,
0.491803
],
[
2.449846,
-0.70893,
-1.475003
],
[
4.049331,
-1.150773,
-0.857926
],
[
0.74279,
-3.864411,
-0.310648
],
[
0.543384,
-2.261201,
0.432419
],
[
-1.096651,
-2.25916,
-2.894607
],
[
-1.202022,
-3.519013,
-1.644124
],
[
-2.835731,
-1.728304,
-1.226538
],
[
-1.672595,
-1.781144,
0.08736
],
[
-1.591033,
0.227295,
-2.25323
],
[
-2.103199,
0.595178,
-0.594667
],
[
-0.41681,
0.164321,
-0.928075
]
] |
[
false,
false,
false
] |
C7H13F3O
|
C7F3H13O
|
A13B7C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.125,
0.5416666666666666,
0.041666666666666664
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)CCCOCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9805128554652645451068955
|
9805128554652645451068955618329076479211121719135913393086464320240808222013247708074454327344859360194475844498835086881191031694434496694721416739285806
| 2025-04-16T17:41:26
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -808.563909
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7672651979541762452051916
|
7672651979541762452051916052396993653708632107962152665786963213052115387494883294624216468145916377848733708258098722641382301953344880853123067863851512
|
8761513155082091533754294943349776715230695762800415175122637104940257632287793510085818364032047544772565562537499461160504308781022200411653374578523808
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.29461,
-0.737028,
0.878921
],
[
1.639498,
0.55294,
0.281403
],
[
3.6921,
1.27546,
0.127969
],
[
-1.540601,
-1.562077,
-3.383075
],
[
-1.525642,
0.067668,
-1.920716
],
[
0.427659,
-0.608829,
-2.827667
],
[
2.25779,
-1.663625,
-1.711155
],
[
3.016001,
-0.350348,
-1.457901
],
[
0.74057,
-1.536328,
-1.758439
],
[
2.905289,
0.182157,
-0.04613
],
[
-0.888325,
-0.374226,
-3.07093
],
[
-1.070628,
0.625663,
-4.184375
],
[
2.600095,
-2.066491,
-2.671455
],
[
2.518663,
-2.401492,
-0.943186
],
[
2.664385,
0.436334,
-2.131769
],
[
4.085233,
-0.496214,
-1.642603
],
[
0.284542,
-2.506278,
-1.981293
],
[
0.32851,
-1.152285,
-0.822264
],
[
-0.601608,
1.571012,
-3.901498
],
[
-0.604197,
0.243095,
-5.095212
],
[
-2.138386,
0.78083,
-4.353907
]
] |
[
false,
false,
false
] |
C6H9F5O
|
C6F5H9O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)CCCOC(F)(F)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9824056348022085944074874
|
9824056348022085944074874896955393487983121598023632968330064743103791943733762452442753441201193464300607123629938043814493444486160460572331129532782230
| 2025-04-16T18:44:03
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -119.149902
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8284309465574646847881695
|
8284309465574646847881695576197142839456074959236478401154261537370430004768412534925312769327067444497670515549151242395692593151577976058813205862490071
|
6900497599542291037031215375921441869229178806837170174294847853019594511825699549202404255409684649014263410536804363712097670237685688442589540852674624
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.969599,
-0.078834,
0.044409
],
[
2.491498,
-0.067861,
0.082823
],
[
3.03646,
0.319704,
1.450517
],
[
0.592947,
-0.35836,
-0.941275
],
[
0.565427,
0.906826,
0.289283
],
[
0.565565,
-0.789331,
0.770216
],
[
2.870872,
0.627421,
-0.671852
],
[
2.870938,
-1.055657,
-0.194958
],
[
2.695712,
1.317613,
1.738479
],
[
4.127965,
0.323229,
1.46365
],
[
2.695389,
-0.378597,
2.219215
]
] |
[
false,
false,
false
] |
C3H8
|
C3H8
|
A8B3
|
[
"C",
"H"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"bde_bond_26"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3907508156929523538123224
|
3907508156929523538123224690637359759089438319738800825934492484463998967466395271917030564064640285396106205951682437540552709596670053853297625108238044
| 2025-04-16T21:43:25
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -265.539387
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1034868225952725593632312
|
10348682259527255936323125085397298426681105557200331134491915355947765373100410024842129489319022484616146648420901033953034557708668776710321999122901387
|
12536299210638116995147220577362900315094315945293384994599180645119334532707594603959724881590435243506641502609962338121796466500502005142540975622188212
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.741952,
-0.030451,
-0.006138
],
[
-1.375316,
0.67496,
0.01568
],
[
-0.052462,
-1.160437,
-0.010156
],
[
2.194691,
0.006915,
-0.01655
],
[
-0.109098,
1.040953,
0.009524
],
[
-1.349965,
-0.701778,
0.003446
],
[
2.599361,
-0.494755,
0.868806
],
[
2.586165,
-0.479079,
-0.916465
],
[
2.522494,
1.049371,
-0.009818
],
[
0.371757,
-2.154355,
-0.021993
],
[
0.25671,
2.059956,
0.01574
],
[
-2.262809,
-1.28227,
0.005112
]
] |
[
false,
false,
false
] |
C4H6N2
|
C2H3N
|
A3B2C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"me-im",
"esp_n1(ccnc1)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9859986374263668720242083
|
9859986374263668720242083669801272994805633201623294275146148367992787998568786109871036492001225683314732239252540120699294269913688490690734218835098208
| 2025-04-16T18:43:09
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,082.253893
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9600650004812022268031525
|
9600650004812022268031525092058548446650060291099300263603368962550447531370764895364435035414303075100506340835781107918592886749788126823145053416020574
|
6789288371846710766893617294786545171435427080792766062196561602091881444388565788970687257764236590099316830263346766030843556095228040756928083312280172
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.944501,
0.08517,
-0.08456
],
[
2.709962,
1.343916,
0.175645
],
[
4.235378,
-0.48255,
-1.327395
],
[
2.467252,
-1.742588,
-1.588199
],
[
2.536436,
-2.731518,
2.912638
],
[
4.286009,
-1.456225,
3.16991
],
[
2.547964,
-1.198062,
4.471289
],
[
2.753163,
-0.770413,
0.946474
],
[
2.427388,
0.372922,
-2.371156
],
[
2.312317,
0.050566,
-0.033649
],
[
2.864783,
-0.441462,
-1.401453
],
[
2.324386,
-0.447339,
2.270733
],
[
2.851251,
0.061308,
-3.731341
],
[
2.938928,
-1.478438,
3.202438
],
[
2.233035,
1.110478,
-4.633894
],
[
2.677916,
0.543897,
2.567813
],
[
1.235818,
-0.506006,
2.356576
],
[
3.945028,
0.085336,
-3.766964
],
[
2.504107,
-0.946666,
-3.979686
],
[
2.575898,
2.112058,
-4.354978
],
[
2.524394,
0.918154,
-5.672739
],
[
1.140633,
1.083841,
-4.567144
]
] |
[
false,
false,
false
] |
C6H7F7O2
|
C6F7H7O2
|
A7B7C6D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2727272727272727,
0.3181818181818182,
0.3181818181818182,
0.09090909090909091
] |
[
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)(F)F)C(F)(F)OCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_9873102244597585861711320
|
9873102244597585861711320945117903235931283252983877875573953278013935026294382802692931448870692274652463527031073768324138701807702497601570514706607790
| 2025-04-16T19:03:17
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -808.545799
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1989839705460583281439072
|
1989839705460583281439072786242629319951867910148069265691826440107035670806109095706635875453519837079341944614730976458218281851430851407637042572741922
|
3161477018954426458044807656627452157106571473884813560857243423140352016111913536464866239408657771076052709992611417881007204269386588491733038622419532
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.459515,
-0.740312,
-0.326273
],
[
3.582507,
-0.563726,
-0.930534
],
[
-1.67925,
2.952348,
2.315605
],
[
-2.020244,
0.854223,
2.812542
],
[
-1.735954,
2.320681,
4.405591
],
[
2.092404,
1.102129,
1.910202
],
[
0.687014,
1.31251,
1.764421
],
[
0.177096,
1.712184,
3.146304
],
[
2.812324,
0.918209,
0.707321
],
[
2.738849,
-0.512531,
0.169258
],
[
-1.313203,
1.958904,
3.168832
],
[
3.093228,
-1.614283,
1.13663
],
[
0.500024,
2.113037,
1.034246
],
[
0.187229,
0.403623,
1.410682
],
[
0.394187,
0.920949,
3.870402
],
[
0.673985,
2.626895,
3.483053
],
[
3.859541,
1.138776,
0.933567
],
[
2.469052,
1.599218,
-0.084861
],
[
2.427518,
-1.571123,
2.002088
],
[
2.987267,
-2.580485,
0.636154
],
[
4.125771,
-1.491426,
1.476109
]
] |
[
false,
false,
false
] |
C6H9F5O
|
C6F5H9O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCC(F)(F)F)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3911258543614245636725011
|
3911258543614245636725011576148222523733412917452393964068648074399301159714159212002198795544732262848742735888209635240723997230235858887864493956193085
| 2025-04-16T17:21:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -231.191956
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4074501443346422356428249
|
4074501443346422356428249436393124874132077184423353630752559465879009246440037570563964696364814795540910996017811370555174903696525927500829584512511047
|
11682492120852394445664927238147098635349395566812356339432316510521232459092895139674433219307388059543046287962527069669228572738762912132510812548715939
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.145806,
-0.086006,
0.072743
],
[
0.589317,
-0.889605,
-1.002709
],
[
1.020082,
-0.27256,
-2.305303
],
[
0.857921,
-0.498279,
1.264604
],
[
0.605594,
-0.859374,
2.378833
],
[
0.963781,
-1.908968,
-0.88766
],
[
-0.496856,
-0.894196,
-0.889925
],
[
2.107195,
-0.263129,
-2.388324
],
[
0.615173,
-0.856374,
-3.132788
],
[
0.650524,
0.749695,
-2.390206
],
[
0.387662,
-1.171524,
3.372516
]
] |
[
false,
false,
false
] |
C4H6O
|
C4H6O
|
A6B4C
|
[
"C",
"H",
"O"
] |
[
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_71"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9878315405219363482185940
|
987831540521936348218594068942844921114367145844698494006452631442837943340905580398369419499982221016408618414802100545829326787793572143318816674717612
| 2025-04-16T16:55:24
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -917.681509
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1005881930954280061462941
|
10058819309542800614629417104324178978034833417530536647983806945032988080690936938732327861748301854565873077994531831476691560806848255512149093561851211
|
2296309197157015912661782450993705078571282109320162437849633142109287552824832100191543501947105994109523014334036195795178590212709405101186837879502303
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.99503,
0.105242,
-0.17466
],
[
1.776314,
0.681323,
-0.137896
],
[
0.21263,
0.691007,
-0.163778
],
[
-1.489349,
1.401267,
0.154575
],
[
-1.796679,
2.257264,
-0.204764
],
[
-2.116042,
0.717008,
-0.166215
],
[
-2.343765,
3.88506,
-0.826908
],
[
-2.473775,
3.960675,
-1.779589
],
[
-3.159724,
4.217051,
-0.434017
],
[
-1.834796,
-2.831085,
0.834786
],
[
-1.087296,
-2.388208,
1.317442
],
[
-2.130782,
-3.562487,
1.38706
],
[
-5.704404,
0.337329,
-0.933284
],
[
-4.837059,
-0.092923,
-0.807947
],
[
-6.317181,
-0.382544,
-1.113491
],
[
-3.116849,
-0.744523,
-0.584614
],
[
-2.935208,
-1.373666,
0.139671
],
[
-2.729272,
-1.21155,
-1.350414
],
[
3.443102,
1.657412,
-0.08745
],
[
3.464401,
2.45418,
-0.632621
],
[
3.705623,
1.944186,
0.796474
],
[
-1.256195,
0.834834,
2.871195
],
[
-1.379588,
1.188312,
1.964154
],
[
-0.887929,
1.55508,
3.393241
],
[
7.784926,
-0.271901,
-0.111765
],
[
6.874751,
-0.329765,
-0.462366
],
[
8.352613,
-0.280837,
-0.888826
],
[
0.15659,
-1.435359,
1.995649
],
[
0.59503,
-0.97794,
1.246468
],
[
-0.283081,
-0.706269,
2.477257
],
[
5.152744,
-0.396281,
-1.092589
],
[
4.548363,
0.287632,
-0.749561
],
[
4.680327,
-1.230872,
-1.00199
],
[
-1.739915,
-2.759157,
-1.972322
],
[
-1.586589,
-3.000245,
-1.038262
],
[
-0.866807,
-2.679103,
-2.370927
]
] |
[
false,
false,
false
] |
H24O12
|
H2O
|
A2B
|
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1
] | 36
| 2
| 0
|
[
0,
0,
0
] |
[
"esp_O.O.O.O.O.O.O.O.O.O.O.O"
] | null |
data/MD/3361/MD_2465007756766403297163361.json
| null | null | null |
{"basis-set": "6-311++G**", "hash": "2465007756766403297163361054851561909657173072954867841448635453890650543938464009164768611764497618945514178408084149002452501385923704418858361794846850", "id": "MD_2465007756766403297163361"}
|
PO_3956636000968663899186766
|
395663600096866389918676641199308268215052503188875557736074920523024337899202721388243017369337451471692703304598430506761620024559680409415309324025493
| 2025-04-16T20:26:39
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -173.272176
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1118292364343282963352588
|
11182923643432829633525880382176779156184981118182601071283748104536642611278955869707081834993072165057116176668076812940990833347754430561945381071870309
|
12162340118814369998890069130764772676357997727081646123042182663981516910065885064150418879527921502758794554639007708434660817137758107444127588558636568
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.068284,
-0.011352,
0.086856
],
[
0.603744,
1.208744,
0.745053
],
[
1.037738,
2.482025,
0.076298
],
[
0.21128,
3.402555,
-0.396947
],
[
-0.48769,
1.18209,
0.800742
],
[
0.972376,
1.190868,
1.77473
],
[
2.112886,
2.621374,
-0.026996
],
[
0.793754,
-0.000505,
-0.887871
],
[
2.079867,
-0.053081,
0.100702
],
[
0.574206,
4.301687,
-0.881044
],
[
-0.865344,
3.288525,
-0.311474
]
] |
[
false,
false,
false
] |
C3H7N
|
C3H7N
|
A7B3C
|
[
"C",
"H",
"N"
] |
[
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] |
[
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_47"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3926924600012927690428910
|
3926924600012927690428910508292442716215851343071294756343902856220964080302767532048383843454760989043490483745514024826201515955866625373137452480237751
| 2025-04-16T21:12:08
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -1,878.931089
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9573545404790296694624207
|
9573545404790296694624207984877054616095813149994374290696282667588226711978931501138313902015273276027634268010957130832143071342763841478252902979737646
|
1291796850888939549396726994152522214342972375809523200594129665812033321124819933976356527867838308626689058020876782173024842382088588295251732692095412
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.09151,
0.043039,
-0.052487
],
[
3.440704,
-1.61303,
0.076276
],
[
3.440748,
0.75967,
-1.551052
],
[
3.440732,
0.982566,
1.317288
],
[
2.853356,
0.043045,
-0.052545
]
] |
[
false,
false,
false
] |
CCl4
|
CCl4
|
A4B
|
[
"C",
"Cl"
] |
[
0.2,
0.8
] |
[
17,
17,
17,
17,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"nmr_9"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_9891448083396015548746333
|
9891448083396015548746333288651562641427583569140733268459424337093378655731702659064333577573371388627902312936716569735235322020199910543585560517414935
| 2025-04-16T18:49:16
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -630.641019
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3196471173266789135208771
|
3196471173266789135208771606726524272398264132865458604855540516183849289328518306120935688365972485310935747814041204713112927171367842884597011816642040
|
11971765529803006883560623144267980614539480639106548379131231598749993379056500597762944225629049803178776170907483282455727732497440698031072083912228070
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.853683,
-0.458805,
1.372505
],
[
3.187211,
1.171042,
-0.083181
],
[
0.256502,
-0.750727,
0.350363
],
[
0.744271,
1.237716,
1.193137
],
[
2.358406,
-0.595679,
-2.145393
],
[
2.485838,
0.013524,
0.14096
],
[
2.850001,
-1.034728,
-0.899131
],
[
0.994042,
0.388919,
0.157399
],
[
2.640235,
-1.499722,
-3.205552
],
[
3.945994,
-1.137843,
-0.899974
],
[
2.399485,
-1.991849,
-0.598131
],
[
0.688398,
0.857539,
-0.779946
],
[
3.725166,
-1.629661,
-3.336228
],
[
2.177897,
-2.481718,
-3.023301
],
[
2.21662,
-1.061929,
-4.111845
]
] |
[
false,
false,
false
] |
C4H6F4O
|
C4F4H6O
|
A6B4C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.26666666666666666,
0.4,
0.06666666666666667
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COC)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3222196537167940900731822
|
3222196537167940900731822827409504572363278228262991965808666014736046831685118538153353656846461639574801343166292973314413903865533795879540405834577927
| 2025-04-16T21:37:17
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -450.875913
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6367646341762636716066345
|
6367646341762636716066345667197668422044500819166559388522171342856207393146634862671949109139009849330948974363762798763867961772123816900612524948677636
|
4071892060933520211311878061323636126570978291722892210902431583577717351917612666795782400240567156614833898348529219432388568194287285007093645647016347
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.478176,
-1.474368,
0.299291
],
[
3.209334,
-0.427116,
1.360238
],
[
2.745545,
1.609736,
2.533121
],
[
2.477528,
0.109926,
2.475094
],
[
2.794106,
-1.647254,
0.842698
],
[
2.320439,
2.379609,
1.271713
],
[
2.673467,
-2.762789,
1.875218
],
[
3.711186,
-1.973129,
-0.321963
],
[
0.825505,
2.269066,
0.94456
],
[
2.213098,
2.006436,
3.410381
],
[
3.81751,
1.765968,
2.713899
],
[
1.408711,
-0.092862,
2.34477
],
[
2.813249,
-0.373772,
3.403164
],
[
2.587834,
3.436306,
1.40936
],
[
2.908011,
2.014638,
0.420783
],
[
2.38928,
-3.696013,
1.380788
],
[
3.634257,
-2.904803,
2.380984
],
[
1.909353,
-2.525072,
2.620056
],
[
3.359638,
-2.871851,
-0.836469
],
[
3.714775,
-1.13368,
-1.022599
],
[
4.730638,
-2.138834,
0.039942
],
[
0.207109,
2.572278,
1.800635
],
[
0.562354,
2.915811,
0.098967
],
[
0.548174,
1.244729,
0.671219
]
] |
[
false,
false,
false
] |
C7H15FO
|
C7FH15O
|
A15B7CD
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.041666666666666664,
0.625,
0.041666666666666664
] |
[
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(OCCCC)(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3248617985224130520234096
|
324861798522413052023409693446777712527961411726208258254597365669823628519827151225049296230116113067674436857599688514915374561029871239807984576068568
| 2025-04-16T20:22:20
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -907.777788
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7175486853877759515643498
|
717548685387775951564349824553944963240437368146690885220097236375921500522603062033876734635840490372180468046334337760970615442711032735862215686401175
|
4668432745537014180608505397539400682729159512389079899218071171781260207824213381661445052996794123997259863869603272321777117571081963009063045618124277
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.679955,
1.203596,
-0.945355
],
[
1.982399,
2.654348,
-1.922212
],
[
2.073454,
2.390708,
0.242005
],
[
5.239954,
0.032996,
-1.178953
],
[
4.73208,
2.022595,
-1.912698
],
[
4.690275,
1.606205,
0.229686
],
[
2.749983,
0.020689,
-2.341059
],
[
2.95653,
0.617998,
-1.09803
],
[
2.657174,
-1.419039,
-2.337018
],
[
1.919924,
1.74524,
-0.93578
],
[
4.419353,
1.09584,
-0.991614
],
[
2.530175,
-1.880055,
-3.780579
],
[
3.763915,
-1.548716,
-4.628059
],
[
2.792897,
-0.069911,
-0.258014
],
[
3.559668,
-1.839202,
-1.871495
],
[
1.778269,
-1.715193,
-1.746042
],
[
2.357458,
-2.964934,
-3.765672
],
[
1.633619,
-1.420114,
-4.215553
],
[
4.664338,
-2.019778,
-4.213347
],
[
3.638946,
-1.907453,
-5.655943
],
[
3.934675,
-0.468072,
-4.66148
]
] |
[
false,
false,
false
] |
C6H8F6O
|
C6F6H8O
|
A8B6C6D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.2857142857142857,
0.38095238095238093,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)C(OCCC)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3261251982234840540906166
|
3261251982234840540906166539570685283987563686668112014566513439178497920728584399704941397975007037371527950140961892694783449420832064994096711267520260
| 2025-04-16T20:58:52
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,593.760727
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4625208373280734786746395
|
462520837328073478674639509360998013145365718920025285182146228881686969368182675161916713455150994106348347507547701915320037773639251011980222390280520
|
2790905895552191368048812121208802904916387396199602447224805498504934751920538037743154679481492753685783044887092466488324756731437721219620139562992646
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.976502,
0.276493,
-0.0395
],
[
2.707704,
0.562672,
1.260647
],
[
4.332605,
0.8648,
-0.997324
],
[
2.575994,
0.623057,
-2.274451
],
[
1.674282,
-1.992252,
1.627322
],
[
0.91839,
-2.48316,
-0.361985
],
[
3.382476,
-3.653808,
-1.001862
],
[
4.1127,
-3.18735,
1.000197
],
[
3.922393,
3.202125,
-2.438032
],
[
1.750481,
3.196905,
-2.667545
],
[
3.624093,
-5.819227,
2.131002
],
[
2.728468,
-1.154068,
-0.196563
],
[
2.637324,
2.334324,
-0.780369
],
[
2.309978,
-4.53141,
0.773514
],
[
2.319737,
0.144059,
0.034669
],
[
2.988753,
1.038046,
-1.055283
],
[
2.039529,
-2.220672,
0.347052
],
[
2.986215,
-3.456138,
0.2908
],
[
2.751386,
3.344001,
-1.750046
],
[
2.669858,
4.68564,
-1.071717
],
[
3.025281,
-5.746021,
0.89161
],
[
1.723804,
4.761775,
-0.531161
],
[
3.503025,
4.791148,
-0.373544
],
[
2.722838,
5.464966,
-1.835327
],
[
2.279324,
-6.537565,
0.821068
],
[
3.803151,
-5.825088,
0.128157
]
] |
[
false,
false,
false
] |
C7H5F11O3
|
C7F11H5O3
|
A11B7C5D3
|
[
"C",
"F",
"H",
"O"
] |
[
0.2692307692307692,
0.4230769230769231,
0.19230769230769232,
0.11538461538461539
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 26
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC(F)(F)C(F)(F)OCF)C(F)(F)OC(F)(F)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3687739836063497907019636
|
3687739836063497907019636360358809019607826783216458080995198809864209916031614866283244316543099796762662699686151763720115613314282042421724458866103862
| 2025-04-16T20:26:39
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -705.835232
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5654073734453646669904077
|
5654073734453646669904077699260341298608961542659732613938775342773918451304906228726197692434164865945291723634489112885842978746931058591837237503341414
|
8779420326736241376437273534226453899191511179311264411304195844881957554613914285677228975808422708071771500176876000007153072613011920126786702481147248
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.606529,
0.073459,
0.063654
],
[
1.361341,
-0.629961,
-0.992379
],
[
1.31387,
0.81106,
1.129192
],
[
-0.655456,
1.171448,
-0.715065
],
[
-0.612838,
-1.082453,
0.826387
],
[
-1.981842,
0.779616,
-0.053974
],
[
-1.947755,
-0.751851,
0.149148
],
[
-0.342378,
2.203113,
-0.541547
],
[
-0.639279,
0.945091,
-1.784873
],
[
-0.250287,
-2.098378,
0.656361
],
[
-0.620234,
-0.856617,
1.896398
],
[
-2.078212,
1.281264,
0.916903
],
[
-2.832119,
1.086585,
-0.671762
],
[
-2.790436,
-1.097877,
0.756615
],
[
-2.009113,
-1.257057,
-0.822728
]
] |
[
false,
false,
false
] |
C4H8O2S
|
C4H8O2S
|
A8B4C2D
|
[
"C",
"H",
"O",
"S"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
16,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"sl",
"esp_S1(=O)(=O)CCCC1"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3709998809400450444030942
|
3709998809400450444030942599894883229028850123643864581581908248146950649275706920927747764737933223061676815949063399980859944675317612071597901206322369
| 2025-04-16T20:40:51
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -709.30131
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8059986337735572708775194
|
805998633773557270877519450110648175574395341694705835029257267755974290636156815713901136064750574805231702150993178550911541501203454744496485810689299
|
9800092109460070682941864011169015189716852144943571702690375480191331095947880876399690875117548603304219134991520248581396193770946491306592421830625001
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.005292,
0.258784,
-0.347385
],
[
2.91168,
1.095544,
-1.017882
],
[
2.778819,
2.719579,
3.640947
],
[
2.40631,
0.54496,
3.856697
],
[
2.759932,
0.262076,
1.065897
],
[
2.802485,
-1.283753,
-0.747506
],
[
2.375252,
0.084946,
-0.230748
],
[
2.201857,
-2.402651,
0.116659
],
[
2.435224,
-1.445089,
-2.229456
],
[
2.379731,
1.497583,
1.684299
],
[
3.004819,
1.49107,
3.064147
],
[
3.894972,
-1.294887,
-0.643041
],
[
1.108228,
-2.399935,
0.047316
],
[
2.561763,
-3.374326,
-0.238893
],
[
2.481132,
-2.293572,
1.168464
],
[
2.877925,
-0.656357,
-2.844906
],
[
2.800875,
-2.411286,
-2.593492
],
[
1.348448,
-1.420077,
-2.365596
],
[
2.765809,
2.350395,
1.117262
],
[
1.291862,
1.570206,
1.777303
],
[
4.081596,
1.29816,
3.062934
]
] |
[
false,
false,
false
] |
C6H10F4O
|
C6F4H10O
|
A10B6C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.19047619047619047,
0.47619047619047616,
0.047619047619047616
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)F)C(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3708506134515426019956464
|
3708506134515426019956464777543601005882959080528919755022466815223856940859867518788882493036526835490724367936913543107386783376535530198043380663425566
| 2025-04-16T21:44:51
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -769.220633
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8149058689785812125984965
|
8149058689785812125984965281004192827841084722913980055340775699795974668186382019638141695406846015753758259502762615943103134682474522116410503769348071
|
5221670978615243883281756408501942065779743322019698597477411890106862143532872029605727334583582366319247134307421636605861581853384416399484640077587807
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.83984,
0.586818,
0.579103
],
[
4.472517,
-1.560899,
0.428432
],
[
4.956381,
-0.667654,
2.36167
],
[
1.880541,
1.999289,
5.152034
],
[
-0.047426,
3.095308,
5.216949
],
[
1.102475,
1.05669,
2.468513
],
[
2.790959,
-0.248901,
1.46082
],
[
2.523082,
0.974087,
2.333211
],
[
0.618698,
2.204385,
3.137818
],
[
4.263899,
-0.472067,
1.208924
],
[
0.596672,
2.020322,
4.648263
],
[
2.298195,
-0.135992,
0.49051
],
[
2.394766,
-1.148329,
1.941787
],
[
3.006602,
0.869943,
3.311002
],
[
2.90671,
1.885384,
1.851933
],
[
1.206623,
3.10337,
2.900542
],
[
-0.411867,
2.35795,
2.802718
],
[
0.098773,
1.102057,
4.973449
]
] |
[
false,
false,
false
] |
C5H7F5O
|
C5F5H7O
|
A7B5C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)CCOCC(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3732304659760934238936335
|
3732304659760934238936335908723109455057833742047684736296264829620853715208537552904567572012206702053449952229158632679220255259928803908083410694411570
| 2025-04-16T16:08:23
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -907.758667
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2513615160691352257282241
|
2513615160691352257282241468996565972162970745226747264785532637593517388432976083585092338094320838940856987979329968225967219885277911412093473913467986
|
3849670656123247715250158029662548543749646259705083150276905264651383064658286173512096130663738834121623764597015856142338922329812901436185724868731742
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.714351,
0.70303,
1.154376
],
[
4.732396,
0.45399,
-1.04575
],
[
1.007457,
4.264703,
2.127761
],
[
-0.899229,
3.139322,
2.159166
],
[
4.461051,
3.257771,
-1.295346
],
[
0.414356,
1.091725,
3.601723
],
[
2.265519,
2.050853,
0.956867
],
[
2.751383,
1.224298,
-0.082613
],
[
0.860361,
2.209106,
0.941063
],
[
4.270222,
1.256619,
-0.027126
],
[
0.469937,
2.996689,
2.181332
],
[
4.906152,
2.635499,
-0.128423
],
[
0.904075,
2.395123,
3.510108
],
[
2.437638,
1.591951,
-1.069229
],
[
2.422073,
0.182711,
0.041223
],
[
0.526074,
2.768551,
0.055649
],
[
0.345624,
1.239158,
0.976326
],
[
4.602915,
3.241723,
0.728084
],
[
5.993579,
2.530424,
-0.177144
],
[
1.994824,
2.362495,
3.557644
],
[
0.487125,
2.987278,
4.32951
]
] |
[
false,
false,
false
] |
C6H8F6O
|
C6F6H8O
|
A8B6C6D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.2857142857142857,
0.38095238095238093,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCC(F)(F)CF)CF"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3741693852861053194707950
|
3741693852861053194707950715362739574400059611463121705653252968872724186294110003079894742601451264853310325735999966240446082682671684204119085927285006
| 2025-04-16T21:28:46
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -829.153154
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4054051479700020963832507
|
4054051479700020963832507861323108607599396577639209633446485548213017500067762269810068670095629495269992824098931054160883834716624833387225181167787732
|
11652603630983918901155427648946929766598484153396821877732507702257411600076883904615065441443033001399806273385599740265489238940539331685240156949625213
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.121181,
-0.242277,
-0.441221
],
[
2.449474,
1.414915,
0.061822
],
[
2.836298,
-2.60851,
2.852848
],
[
4.158273,
-0.94891,
3.354452
],
[
2.220644,
-1.138454,
4.349887
],
[
2.875373,
0.411636,
-2.491878
],
[
2.895989,
-0.63303,
0.894525
],
[
2.186818,
-0.437412,
2.119518
],
[
2.435781,
0.063019,
-0.183288
],
[
2.868097,
-1.297526,
3.169841
],
[
3.317492,
-0.281343,
-1.377116
],
[
2.234798,
0.607189,
2.439311
],
[
1.145763,
-0.758954,
2.02689
],
[
4.3473,
0.012004,
-1.156449
],
[
3.251192,
-1.355135,
-1.571612
]
] |
[
false,
false,
false
] |
C4H4F6O
|
C4F6H4O
|
A6B4C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] |
[
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)(F)F)CF"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3314533416019234992566912
|
3314533416019234992566912437065634954792877434664779466063995732136355762048736955344822253847771614343621976548645615012552321014863627104781053478227004
| 2025-04-16T17:52:48
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -411.537981
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3981045557517521979559828
|
3981045557517521979559828770490122366602807620637342002000285941658562850680232389404445694832292105118656622672978727812134170851382018573971550013602786
|
13129447434080371495935005991421685089573677798027565146696453389057459726020610412432554387623616811639955290107065035941615379063687252860240397238920792
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.426705,
-4.088523,
-1.866263
],
[
2.238423,
-2.442518,
0.581836
],
[
0.347413,
-2.068282,
2.028944
],
[
0.8101,
-2.346099,
0.597256
],
[
0.720613,
-3.222949,
2.971384
],
[
0.884359,
-0.725399,
2.546011
],
[
2.831012,
-2.509956,
-0.698974
],
[
2.727911,
-3.870096,
-1.366903
],
[
-0.750839,
-2.006334,
1.976983
],
[
0.494322,
-1.528372,
-0.072501
],
[
0.363279,
-3.277293,
0.222812
],
[
1.809232,
-3.324476,
3.041788
],
[
0.327367,
-3.04619,
3.979903
],
[
0.314695,
-4.17724,
2.612112
],
[
0.590509,
0.101796,
1.886988
],
[
0.498025,
-0.510841,
3.549852
],
[
1.978535,
-0.743412,
2.597273
],
[
3.895703,
-2.288822,
-0.549604
],
[
2.411658,
-1.742518,
-1.371026
],
[
2.940358,
-4.672644,
-0.652441
],
[
3.413171,
-3.933944,
-2.221021
]
] |
[
false,
false,
false
] |
C6H13FO
|
C6FH13O
|
A13B6CD
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.047619047619047616,
0.6190476190476191,
0.047619047619047616
] |
[
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FCCOCC(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3360770796079693334615614
|
3360770796079693334615614010295551811902509925439718869530678187669220043887719487611640119808409544851444756052815626881647030990618955353649877723402624
| 2025-04-16T16:46:17
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -769.224374
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7993094228199886754763149
|
7993094228199886754763149303573331697382608054998762544622775895316897212822709649107533571306606868528225133379494412410257094873722953189010736070801698
|
8299774968818499729349380454838368552399054331896160542362182897769731269839294252970651246816145672574551009075579914085448981695132689528044397622277516
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.019521,
0.045355,
-1.25093
],
[
3.376829,
-0.851328,
0.739232
],
[
0.712023,
2.787692,
3.776502
],
[
2.450227,
1.837876,
4.687783
],
[
2.372766,
4.014115,
4.496616
],
[
2.403076,
1.583672,
1.902503
],
[
2.592247,
0.067829,
0.070369
],
[
2.92388,
1.462152,
0.59124
],
[
2.73978,
2.798499,
2.523454
],
[
1.146432,
-0.35573,
0.1486
],
[
2.057473,
2.844673,
3.881709
],
[
4.016883,
1.580692,
0.578164
],
[
2.473288,
2.206741,
-0.081876
],
[
3.823411,
2.890245,
2.687667
],
[
2.389519,
3.66816,
1.947573
],
[
0.523689,
0.336094,
-0.426105
],
[
1.048855,
-1.36257,
-0.266189
],
[
0.820973,
-0.351237,
1.19132
]
] |
[
false,
false,
false
] |
C5H7F5O
|
C5F5H7O
|
A7B5C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCC(F)(F)F)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3403830739401387014547260
|
3403830739401387014547260513594501808554633877523716706144387222404335009079854257010575506974131681826718715929239998601975128523011887404864662957299494
| 2025-04-16T16:51:12
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -500.1244
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4609381294201313137749593
|
4609381294201313137749593688781222975161021074685884999050022467997382934113902495098088261841400255740058521660744713947449092972547568371214562438577541
|
4365587105825663820208497595166852092922662581778998433478572742947404954379911558868159927382551302156858714588490368576257781056793624525413734233080632
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.095628,
-0.005726,
-0.046216
],
[
2.867924,
-0.005727,
-0.046204
],
[
3.216086,
-0.509438,
-0.943615
],
[
3.216094,
1.023309,
-0.033719
],
[
3.216069,
-0.531057,
0.838735
]
] |
[
false,
false,
false
] |
CH3Cl
|
CClH3
|
A3BC
|
[
"C",
"Cl",
"H"
] |
[
0.2,
0.2,
0.6
] |
[
17,
6,
1,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"bde_bond_19"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3393847451072195273585791
|
3393847451072195273585791688967300043180379138179533466651864489232661728843253447076204465820287437715894177222273631886441851810050863154690449848904469
| 2025-04-16T18:49:01
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -233.691361
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1281431222830241346377642
|
12814312228302413463776422855989896395162814649662670726394996369227568775281396879316621856099590667442839269494144509929245887176915872422657002907274223
|
6693392984927685852398701169684721669942441517066013843898526419083609110210014986652860163258435909151552109697119009007031060650048350548646976936391291
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.032718,
-0.164382,
-0.107583
],
[
0.552155,
-1.378694,
0.42729
],
[
2.43433,
-0.039,
-0.000825
],
[
-0.949682,
-1.42343,
0.274076
],
[
2.85692,
1.282435,
-0.597753
],
[
1.01993,
-2.224653,
-0.096424
],
[
0.835238,
-1.454114,
1.486963
],
[
2.731794,
-0.098931,
1.0559
],
[
2.921706,
-0.873682,
-0.524775
],
[
-1.230058,
-1.360341,
-0.778513
],
[
-1.343122,
-2.356393,
0.680857
],
[
-1.414446,
-0.591771,
0.805906
],
[
2.382362,
2.111038,
-0.069779
],
[
3.939191,
1.400919,
-0.524631
],
[
2.574044,
1.33603,
-1.650189
]
] |
[
false,
false,
false
] |
C4H10O
|
C4H10O
|
A10B4C
|
[
"C",
"H",
"O"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_15"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3418523940433410437950699
|
3418523940433410437950699006833153693985410253590855578207208869499755202669287610697762224703014180950824393231762186047852516922336876868193452012268688
| 2025-04-16T17:03:28
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -550.104186
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6092372784874084024208425
|
6092372784874084024208425287648956665578737682833037084463923577550802996065187257786552462922735952764403775040077116765192637851601978150170067342402011
|
10444981139973632912873691407486815074556496413987210775889831302030637922023060197755538414220894158006186971421379308537593511815150746407462212592348753
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.502409,
-4.022092,
-3.472613
],
[
3.455341,
-4.882961,
-2.862326
],
[
2.660436,
-0.795051,
-2.773932
],
[
0.403827,
0.255781,
-2.680008
],
[
1.925672,
0.431906,
-2.756102
],
[
-0.133409,
-0.20366,
-1.314443
],
[
2.717746,
-1.427311,
-4.044909
],
[
3.463061,
-2.746133,
-3.880801
],
[
0.321189,
-1.602743,
-0.877413
],
[
2.745574,
-3.702293,
-2.953732
],
[
-0.048207,
1.226776,
-2.930122
],
[
0.075248,
-0.442656,
-3.462215
],
[
2.286039,
0.971383,
-1.872099
],
[
2.196454,
1.027702,
-3.643416
],
[
0.161682,
0.531878,
-0.551024
],
[
-1.231369,
-0.17827,
-1.352705
],
[
3.250216,
-0.784332,
-4.764979
],
[
1.709724,
-1.614958,
-4.441324
],
[
4.461734,
-2.560982,
-3.469918
],
[
3.575916,
-3.238401,
-4.853815
],
[
1.402683,
-1.633089,
-0.712979
],
[
-0.175165,
-1.899376,
0.05462
],
[
0.080246,
-2.352465,
-1.641605
],
[
2.58789,
-3.324357,
-1.942273
]
] |
[
false,
false,
false
] |
C7H14F2O
|
C7F2H14O
|
A14B7C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.08333333333333333,
0.5833333333333334,
0.041666666666666664
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)CCOCCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3423405304776154477974863
|
3423405304776154477974863734698637397050448838705301267482576111510274136028383289795697951347425243698987887420591587248948555425794527224682945724410873
| 2025-04-16T21:30:02
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -967.701936
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1158953853592766796216320
|
11589538535927667962163200669741174537380879402080692328350906584013071808255745318560896710126154194596677412473763262840237675722212428579530317488306152
|
7874625489704669952500122247225683916507247165614823279038093551419659576463116332011914004074733744238077510463762101101212559337966541289838848018152045
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.98174,
-0.182771,
-0.1571
],
[
2.086847,
1.625803,
-1.791253
],
[
4.12221,
1.030607,
-1.276042
],
[
2.799893,
-0.357895,
-2.320328
],
[
2.04724,
2.28663,
0.810346
],
[
1.762645,
0.652429,
2.219252
],
[
3.770121,
1.167121,
1.542468
],
[
3.032243,
-1.11952,
0.188559
],
[
2.349408,
0.032079,
-0.015828
],
[
2.850805,
0.599655,
-1.382615
],
[
2.484953,
1.066013,
1.156691
],
[
2.740795,
-1.927226,
1.367909
],
[
3.334425,
-3.297733,
1.10994
],
[
3.195905,
-1.44726,
2.240231
],
[
1.656664,
-1.971034,
1.505809
],
[
4.413159,
-3.225392,
0.937473
],
[
3.16325,
-3.940762,
1.98083
],
[
2.870495,
-3.762166,
0.234128
]
] |
[
false,
false,
false
] |
C5H5F7O
|
C5F7H5O
|
A7B5C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.3888888888888889,
0.2777777777777778,
0.05555555555555555
] |
[
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(OCC)(C(F)(F)F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3436903419569056198084133
|
3436903419569056198084133760540513182083803035480516254840585650296084414071354505918618466245215181580551947254690713136486532761549703875990039716384982
| 2025-04-16T17:07:04
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -729.898765
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9876222080474058884478370
|
9876222080474058884478370750654420709668859871440631311287124325610513071748872328998571656815668218710319910720364491271507812175323518766432416427479062
|
9167009306815861218009826375432299070074395648307084417534167141432011879213068256670875344657240709646956235209760404471765724773055479472344013567866323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.903305,
-2.661174,
-0.82088
],
[
2.983062,
-3.295719,
-0.983673
],
[
2.262899,
-1.604753,
-2.167849
],
[
3.178091,
-1.182901,
4.781744
],
[
1.259678,
-1.947767,
3.978875
],
[
2.45565,
-1.878403,
1.372063
],
[
2.558798,
-1.230414,
0.12833
],
[
2.855572,
-1.068064,
2.461112
],
[
2.169067,
-2.219009,
-0.959762
],
[
2.604195,
-1.861507,
3.729964
],
[
3.586453,
-0.897057,
-0.079383
],
[
1.880187,
-0.36794,
0.057495
],
[
3.927089,
-0.823835,
2.403036
],
[
2.275343,
-0.134448,
2.510287
],
[
3.011339,
-2.876235,
3.702091
]
] |
[
false,
false,
false
] |
C4H5F5O
|
C4F5H5O
|
A5B5C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)COCC(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3475846359758287610886149
|
3475846359758287610886149853984612212039947639082668160303205498173815905819545148881377889763139295585307678489253843802792010754320820461377837368827964
| 2025-04-16T21:30:02
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -471.474543
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1962939780388676515642767
|
1962939780388676515642767383280273227049866810748789378430867901958593550895716907738554290238737689270377904471366595118519255449320646783156950709413534
|
13053379973746207183740376084367399544548735380527097199131572670312234310839117503210679144038750285727698797089768303144302087670863572085995759914524716
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.837687,
-0.020745,
-0.008672
],
[
2.41106,
-1.580602,
-0.149032
],
[
4.267237,
2.457585,
-0.670395
],
[
2.269989,
1.778551,
-1.811383
],
[
2.595012,
0.293301,
-1.584372
],
[
2.87431,
2.718178,
-0.771192
],
[
2.192154,
-0.21947,
-0.221788
],
[
4.928677,
3.303474,
0.25373
],
[
2.641451,
2.061282,
-2.803508
],
[
1.183401,
1.926929,
-1.816093
],
[
3.671725,
0.125152,
-1.688321
],
[
2.082134,
-0.32344,
-2.331671
],
[
2.702447,
3.766473,
-1.068095
],
[
2.394847,
2.577488,
0.21347
],
[
2.721593,
0.23815,
0.618574
],
[
4.846342,
4.361994,
-0.041027
],
[
4.517794,
3.187509,
1.269983
],
[
5.982328,
3.012881,
0.257653
]
] |
[
false,
false,
false
] |
C5H10F2O
|
C5F2H10O
|
A10B5C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.1111111111111111,
0.5555555555555556,
0.05555555555555555
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)CCCOC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3451003861465084654565931
|
3451003861465084654565931870744023145569192980657524621383589018232376469848728813992870821476885708233493292545751212724197896413519666460414320405665340
| 2025-04-16T21:17:32
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -784.475333
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9195354550928613470020009
|
9195354550928613470020009904790207090226947278283405602566178924898834311583306627690746979066537566461479183823664957648940806362649859151604825183712592
|
5035932320484539740390410298012201988437892004238153298858259951978788786060122248940346516792348455996897761931461473959412112740505160195387047314600517
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.211103,
1.326419,
0.755214
],
[
5.0942,
-0.426245,
-0.586002
],
[
6.537485,
1.591704,
-1.659981
],
[
4.611156,
1.34846,
-2.72432
],
[
2.690532,
2.170896,
-0.257981
],
[
0.639307,
2.179375,
1.794812
],
[
4.655846,
0.860015,
-0.408362
],
[
3.138566,
0.83435,
-0.301982
],
[
1.298466,
2.350386,
-0.500028
],
[
5.189109,
1.74802,
-1.54553
],
[
0.381605,
1.667288,
0.505209
],
[
-0.167224,
1.59132,
2.800973
],
[
2.746348,
0.299581,
-1.179318
],
[
2.881973,
0.275896,
0.608398
],
[
1.144515,
3.431855,
-0.45982
],
[
1.04339,
1.991592,
-1.511582
],
[
4.957037,
2.800415,
-1.373579
],
[
-0.662489,
1.864298,
0.201242
],
[
0.520534,
0.571827,
0.488813
],
[
-1.238203,
1.775138,
2.617066
],
[
-0.000319,
0.503727,
2.864469
],
[
0.119263,
2.053512,
3.748668
]
] |
[
false,
false,
false
] |
C6H10F4O2
|
C3F2H5O
|
A5B3C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2727272727272727,
0.18181818181818182,
0.45454545454545453,
0.09090909090909091
] |
[
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"tfpg",
"esp_FC(F)(COCCOC)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3533519361591875157626964
|
353351936159187515762696446908897542151014669213488698375576352834165545124377235160389160498684312617213916958667991347203005907212363772704620476479373
| 2025-04-16T21:23:51
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,497.897697
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5521049904333366169657024
|
5521049904333366169657024055036979583365448606763008930151166620626730992046509396759052696356245975106915706449676963770714667867583404577776091195836830
|
7542174632287254812093210432866114974764891289176390902840305169122657941580478640407612335688441312153519609895281718750761249063521421474440987555141567
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.976871,
-3.262574,
-4.091694
],
[
0.086284,
-2.143985,
-3.905411
],
[
-0.249498,
-1.587797,
4.549777
],
[
1.567433,
-2.82132,
4.356087
],
[
1.603728,
-1.345836,
-6.024542
],
[
1.436615,
0.201743,
-4.492533
],
[
3.298309,
-0.919792,
-4.715323
],
[
1.703845,
-1.022837,
6.398784
],
[
3.120451,
-0.570418,
4.799229
],
[
1.313572,
0.635356,
5.033097
],
[
1.478019,
-2.721459,
-1.393298
],
[
0.363158,
-1.913844,
1.841625
],
[
0.049921,
-3.683477,
0.265132
],
[
0.11024,
-2.768439,
-0.949988
],
[
0.886378,
-3.191744,
1.43817
],
[
1.80445,
-1.701666,
-2.296613
],
[
1.175286,
-1.148086,
2.688059
],
[
1.446172,
-2.056526,
-3.745359
],
[
1.055691,
-1.563407,
4.159976
],
[
1.953356,
-1.013973,
-4.775047
],
[
1.810838,
-0.615674,
5.127411
],
[
-0.997515,
-3.776018,
0.578563
],
[
0.399915,
-4.684799,
-0.015545
],
[
-0.222633,
-1.755362,
-0.684059
],
[
-0.534029,
-3.150885,
-1.749849
],
[
0.833475,
-3.902297,
2.270909
],
[
1.937742,
-3.078374,
1.138816
],
[
2.888857,
-1.563911,
-2.248746
],
[
1.311698,
-0.750334,
-2.048032
],
[
2.237194,
-1.199198,
2.406264
],
[
0.835388,
-0.111116,
2.608424
]
] |
[
false,
false,
false
] |
C9H10F10O2
|
C9F10H10O2
|
A10B10C9D2
|
[
"C",
"F",
"H",
"O"
] |
[
0.2903225806451613,
0.3225806451612903,
0.3225806451612903,
0.06451612903225806
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCCOCC(F)(F)C(F)(F)F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3568937934273026153518874
|
3568937934273026153518874165353516348504987039877797597950523717983388428128906870693575804926431969030714519357698176925378382319559281478529947256243629
| 2025-04-16T16:10:07
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -847.876741
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8925277994650248399683913
|
8925277994650248399683913032018809227716045349849004010493210347168036540180701284224572103130053852615012160191143751066313167267347732917428537733711840
|
6295297749311950682680742560821971232770081816393779724358378998120541240317339042912015588738586288992114302235839599671949657574574077580616971501516547
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.264573,
0.484055,
0.133464
],
[
3.343499,
0.953409,
0.619108
],
[
3.566817,
-3.176194,
3.660065
],
[
1.48535,
-3.631297,
3.185697
],
[
3.057082,
-5.062814,
2.684756
],
[
2.808017,
-1.156812,
0.031597
],
[
2.828452,
0.517538,
-1.674943
],
[
2.568896,
0.159552,
-0.216856
],
[
2.597625,
-1.61108,
1.383893
],
[
4.302878,
0.293102,
-2.039336
],
[
1.882167,
-0.255216,
-2.604775
],
[
2.927997,
-3.099096,
1.367037
],
[
2.75892,
-3.741264,
2.725044
],
[
2.600557,
1.588949,
-1.73855
],
[
3.257756,
-1.063588,
2.06282
],
[
1.557236,
-1.436895,
1.673158
],
[
4.5598,
-0.769776,
-1.974163
],
[
4.483424,
0.62573,
-3.067442
],
[
4.970549,
0.851703,
-1.376082
],
[
0.833443,
-0.087832,
-2.340427
],
[
2.032009,
0.073231,
-3.639135
],
[
2.08428,
-1.330705,
-2.555323
],
[
2.273636,
-3.625292,
0.665567
],
[
3.964089,
-3.254356,
1.051516
]
] |
[
false,
false,
false
] |
C7H11F5O
|
C7F5H11O
|
A11B7C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.20833333333333334,
0.4583333333333333,
0.041666666666666664
] |
[
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCC(F)(F)F)C(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4015553669806070518988323
|
4015553669806070518988323594169591763114022467366250678259899329539981214709288335109770149019887176283633964233257786688517048123473063346678613024057418
| 2025-04-16T16:28:49
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -959.733804
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7226773830303278080676123
|
7226773830303278080676123305344927036858255325314128331926113027545171632545179031650114862643235514868815644660411806279869427972021476888551916525247080
|
8213922148300195876481227583954304500258937343753125539244257887043011195877145183656212314192377700445788289979383489058139725567291662106579291162054794
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.943926,
-0.104912,
-0.001079
],
[
3.334811,
1.480276,
0.586503
],
[
2.707073,
-0.065208,
0.013724
],
[
3.059487,
-0.843839,
0.680307
],
[
3.059482,
-0.220967,
-0.999325
]
] |
[
false,
false,
false
] |
CH2Cl2
|
CCl2H2
|
A2B2C
|
[
"C",
"Cl",
"H"
] |
[
0.2,
0.4,
0.4
] |
[
17,
17,
6,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_14"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_3552425540686401259244512
|
3552425540686401259244512075165903667429399131857346650091235308681221883797163541510100626410372317152911521865145491826042837371796354499162665360892207
| 2025-04-16T17:52:48
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,697.973224
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9093529519890199823267867
|
909352951989019982326786746406100196661838022594250759561189486092217566796260197965427293128213056356900112949330912965151205434210802749576588954630294
|
5702009223442444715319775605292502155824887947285207677552998955338818317325810667671046916711236755456090505656600449627601307414931209278878955437746127
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.512744,
-0.544635,
-0.123446
],
[
0.155351,
2.529227,
-1.354125
],
[
-0.660454,
1.608949,
-3.152966
],
[
-2.012922,
2.331805,
-1.593952
],
[
-1.18783,
-2.185698,
0.577335
],
[
-0.572319,
-4.036088,
-0.398691
],
[
-0.898362,
-4.004493,
1.761674
],
[
3.070867,
2.292365,
-0.098228
],
[
5.023764,
1.437081,
-0.55352
],
[
4.10554,
2.849778,
-1.946191
],
[
0.439865,
-0.267055,
-1.377218
],
[
1.590235,
-2.208835,
-0.117993
],
[
2.89961,
-0.41393,
-1.017719
],
[
-0.803331,
0.364431,
-1.121659
],
[
1.043786,
-2.926651,
0.97217
],
[
3.16896,
0.692217,
-1.863856
],
[
-0.827246,
1.718206,
-1.816907
],
[
-0.412573,
-3.297564,
0.714361
],
[
3.851432,
1.821705,
-1.10147
],
[
-1.608883,
-0.252743,
-1.527885
],
[
-0.982967,
0.533889,
-0.05352
],
[
1.613998,
-3.852088,
1.083436
],
[
1.079286,
-2.364412,
1.914073
],
[
3.855962,
0.346089,
-2.639506
],
[
2.263659,
1.0888,
-2.332378
]
] |
[
false,
false,
false
] |
C6H6F9O3P
|
C6F9H6O3P
|
A9B6C6D3E
|
[
"C",
"F",
"H",
"O",
"P"
] |
[
0.24,
0.36,
0.24,
0.12,
0.04
] |
[
15,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 25
| 5
| 0
|
[
0,
0,
0
] |
[
"ttfp",
"esp_P(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_3559873845207412444124054
|
3559873845207412444124054344980092045553134949845964343614761468968215225303851610278873256975422836868650269157302992170640991166628702179566971036715002
| 2025-04-16T21:04:14
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -550.112595
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7217979272682539434146383
|
721797927268253943414638345625415504176769680893161596600190342277510732615977011033070434856479808599858110667705300484391243928142907828258594942390344
|
821082734744057456307524685040454663008566288026766532519818570057955561785684462646380569614299263925523703992892726534384613146695365030620570011524687
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.179614,
-0.187324,
4.54374
],
[
3.230746,
-1.017826,
4.487773
],
[
1.961613,
1.461142,
2.184169
],
[
0.114501,
2.712587,
1.31007
],
[
0.534775,
1.441094,
2.037833
],
[
0.735179,
2.889941,
-0.085468
],
[
2.549538,
0.26827,
2.650407
],
[
2.486334,
0.11144,
4.171784
],
[
0.352262,
1.791023,
-1.085149
],
[
2.970457,
1.285127,
4.986305
],
[
-0.982715,
2.702015,
1.232415
],
[
0.378878,
3.573255,
1.939027
],
[
0.242306,
0.541959,
1.473546
],
[
0.051061,
1.385204,
3.021605
],
[
0.417975,
3.864335,
-0.481287
],
[
1.826472,
2.932252,
0.014722
],
[
3.605716,
0.301991,
2.364844
],
[
2.089578,
-0.623454,
2.198547
],
[
-0.738367,
1.699621,
-1.177859
],
[
0.754526,
2.009476,
-2.081547
],
[
0.744671,
0.812623,
-0.783104
],
[
2.3839,
2.171628,
4.733414
],
[
2.860218,
1.056676,
6.049856
],
[
4.023123,
1.481437,
4.76286
]
] |
[
false,
false,
false
] |
C7H14F2O
|
C7F2H14O
|
A14B7C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.08333333333333333,
0.5833333333333334,
0.041666666666666664
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(COCCCC)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4055770691752800989744427
|
4055770691752800989744427248060205612049578400051156395407559813217789465230982946405609758642464878504312276095748567151366394814941047200040397390313899
| 2025-04-16T18:10:42
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -570.742757
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1426214282821719080039626
|
1426214282821719080039626756110150880442973235333128895810446599988927499402674224989907275400996883309395981632678092013125078765043551515426275163615134
|
5737735544574827992713019563176319979063830751164329046047099141971905785195380599742507493408921469197300151377859255229106580580498833021466188596006348
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.664413,
-2.323068,
0.839126
],
[
2.227472,
-2.943165,
-1.200415
],
[
0.819616,
-1.658337,
-0.127164
],
[
2.696501,
-0.778497,
-0.797197
],
[
4.594048,
0.547439,
-1.432459
],
[
4.431861,
1.553166,
-0.28038
],
[
4.117434,
-0.861597,
-1.116767
],
[
5.21382,
1.186368,
0.987577
],
[
2.122617,
-1.894153,
-0.336798
],
[
5.653977,
0.469619,
-1.714719
],
[
4.054689,
0.907355,
-2.317958
],
[
4.763659,
2.535868,
-0.640576
],
[
3.36621,
1.65315,
-0.040906
],
[
4.642838,
-1.289366,
-0.257387
],
[
4.23668,
-1.52747,
-1.977546
],
[
6.280196,
1.039744,
0.769458
],
[
5.133687,
1.981325,
1.737918
],
[
4.835253,
0.266597,
1.449044
]
] |
[
false,
false,
false
] |
C5H9F3O
|
C5F3H9O
|
A9B5C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2777777777777778,
0.16666666666666666,
0.5,
0.05555555555555555
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(F)OCCCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4062896660675854108333794
|
4062896660675854108333794081629923554640080902483561822830254496861980367541815124321701897886517876923865872663023721071686781110769636517860641171842403
| 2025-04-16T18:08:56
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,741.017763
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7993388643591008746569629
|
7993388643591008746569629371651653362595568796425677944149825373303507524803872137960112497820512151373869032494225670189232057705468559581199616793815297
|
6435435547077173395895902278085805011215255886438565207168849123183427243550160609779827647061156178899340996045667911472989509732766306121147228906677921
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.243583,
-0.091919,
-0.103709
],
[
2.720923,
1.628753,
1.678377
],
[
4.386425,
1.507132,
0.240914
],
[
2.228733,
-0.925034,
2.213932
],
[
2.494699,
-2.357905,
0.569362
],
[
2.935281,
3.68736,
-0.120296
],
[
2.573673,
2.320666,
-1.779665
],
[
1.060927,
2.58356,
-0.228384
],
[
4.493215,
-2.464792,
2.303269
],
[
5.176748,
-1.628239,
0.408806
],
[
4.903566,
-0.332276,
2.149832
],
[
2.049773,
0.005709,
-3.738956
],
[
4.141907,
-0.606984,
-3.788015
],
[
2.569959,
-2.058589,
-4.241409
],
[
3.224796,
-0.325457,
-1.20411
],
[
2.624936,
-0.073065,
-0.002604
],
[
3.044822,
1.385443,
0.384458
],
[
2.932622,
-1.171165,
1.088761
],
[
2.377972,
2.515749,
-0.469699
],
[
4.420407,
-1.395947,
1.495698
],
[
2.802233,
-1.437582,
-2.000878
],
[
2.897359,
-1.002936,
-3.45645
],
[
3.467449,
-2.289359,
-1.841333
],
[
1.768541,
-1.717234,
-1.793308
]
] |
[
false,
false,
false
] |
C7H2F14O
|
C7F14H2O
|
A14B7C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.5833333333333334,
0.08333333333333333,
0.041666666666666664
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(OCC(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4086779202838926609091228
|
4086779202838926609091228411800166955767478341854567061039403186355299856209017192134264799339010331934602538965785429571602781321785248546516009416848567
| 2025-04-16T20:48:50
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -782.267795
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1206992706147469787420835
|
12069927061474697874208350431172306335713550572676276750421722959435900021194410941999411613047501771736337553617185139990099482904463339936950956027839747
|
4565519572726064519789592343377435937920170500789412340824117177188439169789058552977413451133884008863508849565992347791006249706689848204153624147169154
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.210009,
0.06583,
-0.137378
],
[
0.434467,
0.050072,
1.329368
],
[
0.431074,
1.475791,
-0.653867
],
[
2.608975,
0.399632,
0.171588
],
[
-0.992962,
-0.225645,
1.302385
],
[
0.94573,
2.036281,
-1.887435
],
[
-1.419578,
-0.481914,
2.73644
],
[
0.090114,
3.246831,
-2.216911
],
[
-1.505101,
0.641853,
0.873462
],
[
-1.187072,
-1.101597,
0.667665
],
[
1.995045,
2.316546,
-1.740435
],
[
0.890099,
1.284226,
-2.688123
],
[
-1.203269,
0.390566,
3.361292
],
[
-2.497658,
-0.679053,
2.77245
],
[
-0.890206,
-1.346268,
3.150174
],
[
0.143977,
3.983136,
-1.408451
],
[
0.448324,
3.715306,
-3.141357
],
[
-0.956757,
2.956608,
-2.355447
]
] |
[
false,
false,
false
] |
C4H10O3S
|
C4H10O3S
|
A10B4C3D
|
[
"C",
"H",
"O",
"S"
] |
[
0.2222222222222222,
0.5555555555555556,
0.16666666666666666,
0.05555555555555555
] |
[
16,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"des",
"esp_S(=O)(OCC)OCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4142683391677503100185307
|
4142683391677503100185307711459131000662296999705476697031777026379435045191477915362446217438969463538766431788301467945225128356348283115498169343675978
| 2025-04-16T15:09:28
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -630.660974
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1150713116624989480381858
|
11507131166249894803818582275526689778053021337356699258067330785394800954514132369574792129522450577787405267357246183551565718863879725230086631249701887
|
3958419420163432673962205115881142748727597729692141341729289830989903091466853754397023524653440356792758957518357554187329572185193401990094128442289015
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.996632,
0.203545,
-0.149875
],
[
2.506126,
-0.434022,
1.299791
],
[
2.874689,
1.858221,
-1.3822
],
[
2.625983,
2.223685,
0.78088
],
[
2.839617,
-0.874093,
-0.890107
],
[
2.343863,
0.003444,
-0.00002
],
[
2.226264,
-2.195728,
-0.941943
],
[
3.097691,
1.34099,
-0.141902
],
[
2.996446,
-3.006041,
-1.96607
],
[
2.281377,
-2.64401,
0.054975
],
[
1.176487,
-2.076883,
-1.22591
],
[
4.172547,
1.208752,
0.003683
],
[
4.047202,
-3.108387,
-1.67571
],
[
2.559231,
-4.008187,
-2.041894
],
[
2.950746,
-2.533107,
-2.95242
]
] |
[
false,
false,
false
] |
C4H6F4O
|
C4F4H6O
|
A6B4C4D
|
[
"C",
"F",
"H",
"O"
] |
[
0.26666666666666666,
0.26666666666666666,
0.4,
0.06666666666666667
] |
[
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC[CH])C(F)F",
"esp_FC(F)(OCC)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4144442513783530292417945
|
4144442513783530292417945512722313284826754391686492334679050705615324725489970057864730140789800208545961225250733218525003229171540319263150009175047553
| 2025-04-16T17:07:03
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -510.798223
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3368284521354948051979298
|
33682845213549480519792985292197666348362981744433543232029382548435275793688084257275378017616653148234229556222785618165770165061035285866040140218039
|
1284532697946023227485390097457666978903128653774128849548467895413434827958271630699689357402573520625985242967274865293127459227362060983447721030216332
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.319865,
0.240246,
2.738211
],
[
4.714247,
-1.074313,
4.482443
],
[
2.899871,
-2.472459,
1.030085
],
[
2.445191,
-2.660804,
-0.318522
],
[
2.172053,
-1.522901,
1.795753
],
[
2.772456,
-1.500935,
3.196836
],
[
2.858338,
-1.494659,
-1.221015
],
[
3.037266,
-3.986197,
-0.784556
],
[
4.220529,
-1.063073,
3.192776
],
[
1.344084,
-2.739754,
-0.304051
],
[
1.109184,
-1.810139,
1.849857
],
[
2.22977,
-0.520199,
1.349164
],
[
2.722855,
-2.502494,
3.638079
],
[
2.211467,
-0.811481,
3.838524
],
[
3.949957,
-1.393299,
-1.225869
],
[
2.520681,
-1.671891,
-2.249092
],
[
2.426845,
-0.544497,
-0.888875
],
[
2.725769,
-4.799976,
-0.121574
],
[
2.710107,
-4.217375,
-1.804731
],
[
4.132359,
-3.933577,
-0.774718
],
[
4.878516,
-1.676794,
2.574093
]
] |
[
false,
false,
false
] |
C6H12F2O
|
C6F2H12O
|
A12B6C2D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] |
[
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)CCOC(C)C"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4221224195801486847655768
|
4221224195801486847655768069036552371876677410236938633255601547114550238077386961573747020403091118108237122381430138558443103078936267046753412297646299
| 2025-04-16T18:16:44
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -231.265026
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7139051415261231143330168
|
7139051415261231143330168712649662960226828941718896205065664563627556931800445046501587962112769268375856378885468713911223070572088288949387225699099303
|
11665184113581651506993631465209810080016181039492013506676372116610139381088308437093491294827397728841853673589022724109258424471828345928318227392933021
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.016899,
0.066674,
0.069171
],
[
3.040803,
-1.060204,
0.617747
],
[
2.229173,
0.076204,
0.062535
],
[
3.003947,
1.222457,
-0.499594
],
[
2.397189,
2.280728,
-1.016731
],
[
3.692135,
-1.461912,
-0.162293
],
[
3.690114,
-0.691809,
1.415804
],
[
2.389963,
-1.843372,
0.999159
],
[
4.086578,
1.154255,
-0.467917
],
[
2.95474,
3.114328,
-1.425308
],
[
1.314139,
2.33128,
-1.040353
]
] |
[
false,
false,
false
] |
C4H6O
|
C4H6O
|
A6B4C
|
[
"C",
"H",
"O"
] |
[
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"nmr_70"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_4230162069369834605043803
|
4230162069369834605043803254807646017750674381994845186811608931714242422485301497658612947904059436017626458189261339759810775448027648854974479661470325
| 2025-04-16T17:09:36
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -947.094913
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3069024450362657671774271
|
3069024450362657671774271198460893214800578832816191253076134673774827818325379230155880368859291684395332009425404659869597999601907597562686118666281048
|
7991318514783391014268372283557070032991987654409276606608634166824564867638181313551038366019611314121933178899668256129384549970628447290327081714279744
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.294212,
-0.030697,
-0.229222
],
[
3.202441,
-0.898194,
-0.897376
],
[
4.182287,
3.596438,
0.855241
],
[
6.134564,
2.995168,
0.009713
],
[
4.714258,
4.594253,
-1.658946
],
[
4.864117,
2.527089,
-2.439232
],
[
3.090806,
1.167416,
-0.003117
],
[
2.790893,
-0.815294,
1.433467
],
[
2.614854,
-0.125438,
0.091489
],
[
2.215487,
-0.01,
2.605374
],
[
4.492528,
1.346117,
0.178937
],
[
4.783478,
2.813306,
-0.096128
],
[
2.390424,
-0.74336,
3.939678
],
[
4.299361,
3.311721,
-1.469762
],
[
2.300521,
-1.791432,
1.349724
],
[
3.859602,
-1.012646,
1.580555
],
[
2.703705,
0.971724,
2.650618
],
[
1.152113,
0.18289,
2.419479
],
[
4.800922,
1.136281,
1.209811
],
[
5.06486,
0.729817,
-0.520423
],
[
3.211966,
3.263189,
-1.556826
],
[
3.450543,
-0.925955,
4.157881
],
[
1.975585,
-0.156891,
4.766987
],
[
1.880176,
-1.714617,
3.928538
]
] |
[
false,
false,
false
] |
C7H10F6O
|
C7F6H10O
|
A10B7C6D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.25,
0.4166666666666667,
0.041666666666666664
] |
[
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)(F)C(F)F)CCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4237290041324355802858619
|
42372900413243558028586196618130317778143038905215777812247729578998024373020653043363550209427931930723044963148767208833986510153766330009769950957185
| 2025-04-16T18:07:55
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -611.514652
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2947143498437073104319493
|
2947143498437073104319493611652529863234878619579867197270534296508634230776422680813518491833448304545008363770883906367784180633089426136067916745507135
|
1405711464070879504160839919364338341944382677885269327106253537235681616992128377486177925187938318954656014307619628317190209373345884004745550548220000
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.051625,
-0.018293,
-0.889707
],
[
2.040204,
0.098949,
-1.853029
],
[
1.591999,
0.783005,
-0.500088
],
[
0.700669,
1.944779,
0.370326
],
[
-0.076828,
2.234457,
-0.160553
],
[
0.301008,
1.384865,
1.082402
],
[
-0.583948,
0.098809,
2.030768
],
[
-0.198043,
-0.692981,
1.582591
],
[
-1.477204,
0.176979,
1.636679
],
[
-0.363596,
-2.115841,
-0.156136
],
[
0.429215,
-1.936851,
0.387433
],
[
1.019402,
-1.375624,
-0.166147
],
[
-1.831823,
2.444618,
-1.889344
],
[
-1.752426,
2.448716,
-0.922939
],
[
-2.249733,
1.661813,
-0.602189
],
[
-2.264322,
-2.375339,
-1.819318
],
[
-2.608483,
-3.058953,
-0.475906
],
[
-2.188151,
-2.268997,
-0.856102
],
[
-2.791188,
-0.678678,
-0.148811
],
[
-2.904512,
0.1942,
0.293549
],
[
-3.82858,
0.238466,
0.5875
],
[
3.811935,
-0.144479,
-0.341368
],
[
4.765255,
-0.227278,
-0.113706
],
[
4.783431,
-0.461947,
0.826747
]
] |
[
false,
false,
false
] |
H16O8
|
H2O
|
A2B
|
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
8,
1,
1,
8,
1,
1,
8,
1,
1,
1,
8,
1,
1,
8,
1,
1,
1,
8,
1,
8,
1,
1,
8,
1
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"esp_O.O.O.O.O.O.O.O"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4259265776481464101660002
|
4259265776481464101660002569281731732902310830741648810753948749331517292587509626622582880903753686547518628831618776479426842824452750378284304467839990
| 2025-04-16T18:41:35
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -907.770309
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1319349983883475326955207
|
13193499838834753269552078816340349195222477818810150472006222426822827399785408693398864836749971978052359512077315433891715442363107281512587649720140638
|
3118324564078450392680911215348502551235198756847093692845574995375668093403645066831934419013858891320051972097508194959980902879316866364008922005217177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.072322,
-0.291269,
-0.58053
],
[
3.027254,
-0.51288,
-1.524426
],
[
1.986765,
-1.050558,
1.812517
],
[
2.611975,
-2.470453,
0.244106
],
[
4.489349,
-2.066972,
2.169863
],
[
5.134805,
-1.245561,
0.221896
],
[
2.781193,
1.036773,
0.105529
],
[
2.419117,
-0.177088,
-0.340438
],
[
2.271205,
2.281936,
-0.508668
],
[
2.812328,
-1.225547,
0.738794
],
[
4.260179,
-1.083918,
1.25438
],
[
2.270758,
2.243317,
-2.032649
],
[
0.920641,
2.639321,
0.103085
],
[
3.025828,
2.995321,
-0.16557
],
[
4.423406,
-0.1101,
1.720544
],
[
1.526114,
1.541646,
-2.419462
],
[
2.020064,
3.244295,
-2.402084
],
[
3.252745,
1.964242,
-2.423891
],
[
0.969365,
2.590452,
1.19546
],
[
0.653597,
3.66259,
-0.186169
],
[
0.134018,
1.963812,
-0.243446
]
] |
[
false,
false,
false
] |
C6H8F6O
|
C6F6H8O
|
A8B6C6D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.2857142857142857,
0.38095238095238093,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OC(C)C)C(F)(F)C(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4274193565850386526940189
|
4274193565850386526940189023493256049940912761755350540371959983311019821836669848680157412410301115025399601543579739000244301886887085254482932028214122
| 2025-04-16T15:09:29
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-wB97X
| -40.517142
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8772135094001388762522624
|
8772135094001388762522624308645963976367122520641039258203966661611323722819074892350251539423603512826357900594048092938556864523075227313677720322129801
|
13127172508012688820278354839123387800661922160396887825465560719343646198297051744023682929329269173325969247617028753869363946584025624341422421017574215
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.054159,
-0.054413,
0.064075
],
[
0.691189,
-1.00269,
-0.329255
],
[
0.691187,
0.079077,
1.08198
],
[
0.691201,
0.76037,
-0.560484
],
[
2.143054,
-0.054413,
0.064075
]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
6,
1,
1,
1,
1
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"bde_bond_1"
] | null |
data/MD/8568/MD_1102277722709979157008568.json
| null | null | null |
{"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"}
|
PO_4311192710353551601046844
|
4311192710353551601046844590640549380850896618568211996135637535035152220531002814512197103759131572217506658410512179622678369863012146799419869132052700
| 2025-04-16T16:49:28
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -1,205.515223
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8874675184742207004063685
|
8874675184742207004063685451678901086204226055913432136092308176517184235869339171845687110787561633879465436650927858687512411039830630919754191264206498
|
12848272363272536744197515429747638991726569402038534349120111977936254584733932554146096834606193678179702465958910243385710680038777363022923129010166674
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.539203,
0.90984,
-0.88677
],
[
0.39291,
0.092118,
0.800513
],
[
3.605727,
-2.803448,
0.76618
],
[
2.183299,
-4.499054,
0.822591
],
[
2.550277,
2.635842,
1.062473
],
[
1.722064,
1.537428,
2.755037
],
[
3.883573,
1.690921,
2.508845
],
[
3.930556,
-4.654871,
-1.247995
],
[
1.865771,
-4.254121,
-1.943141
],
[
1.639019,
-1.231907,
-0.529545
],
[
1.57582,
-0.009436,
0.107958
],
[
1.330888,
-2.405048,
0.22893
],
[
2.763841,
0.252015,
1.033019
],
[
2.512388,
-3.362765,
0.143589
],
[
2.712841,
1.542495,
1.836003
],
[
2.9436,
-3.720686,
-1.289907
],
[
1.140072,
-2.186227,
1.283048
],
[
0.446061,
-2.878697,
-0.202293
],
[
2.861748,
-0.57089,
1.743611
],
[
3.663467,
0.270842,
0.41398
],
[
3.295203,
-2.843204,
-1.837734
]
] |
[
false,
false,
false
] |
C6H5F9O
|
C6F9H5O
|
A9B6C5D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.23809523809523808,
0.047619047619047616
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCC(F)(F)C(F)F)CC(F)(F)F"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4353806434145088192779190
|
4353806434145088192779190900897025891472359958740577108284091187684674234714706375030146357095397801890818133633460299073925101315434437413930158987276755
| 2025-04-16T16:06:20
|
DS_rsao7xrpu9ig_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -649.369509
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8166740369447446264113672
|
8166740369447446264113672638787343786442719923494318870423622665870215780715800192694363850223734589388857671448422965322430806463851005350993891801257711
|
3421584179581101228666949519836671435348293697617269277321310729236436120735209374691225004092224129664618798809468732680884420278541598794937735843667210
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.344412,
-0.290636,
0.666905
],
[
3.442896,
-0.738849,
1.10531
],
[
1.417014,
-3.459306,
-3.368373
],
[
2.851738,
-0.231861,
-1.013035
],
[
2.898265,
1.518488,
0.595542
],
[
2.638118,
0.057627,
0.295854
],
[
2.002607,
2.476184,
-0.199849
],
[
2.616134,
-1.597439,
-1.429307
],
[
2.93668,
-1.660278,
-2.915558
],
[
2.283694,
3.941201,
0.152924
],
[
2.763742,
-3.057506,
-3.484033
],
[
2.749486,
1.650617,
1.673119
],
[
3.95638,
1.707396,
0.381146
],
[
2.162854,
2.310591,
-1.271761
],
[
0.951314,
2.238122,
0.003624
],
[
3.266335,
-2.266329,
-0.853486
],
[
1.572636,
-1.861248,
-1.237021
],
[
2.292569,
-0.960505,
-3.460912
],
[
3.976317,
-1.345353,
-3.078013
],
[
3.325829,
4.209107,
-0.063947
],
[
1.638781,
4.615631,
-0.422136
],
[
2.104698,
4.134983,
1.21829
],
[
3.019341,
-3.090976,
-4.548325
],
[
3.36316,
-3.800161,
-2.943408
]
] |
[
false,
false,
false
] |
C7H13F3O
|
C7F3H13O
|
A13B7C3D
|
[
"C",
"F",
"H",
"O"
] |
[
0.2916666666666667,
0.125,
0.5416666666666666,
0.041666666666666664
] |
[
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"esp_FC(F)(OCCCF)CCC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.