WS22 -- ColabFit
Collection
Datasets from WS22 (https://doi.org/10.5281/zenodo.7032333) in ColabFit format
•
10 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001620796383463729327228
|
10016207963834637293272285271179166737232614380540650566569595744027788862869839494961443556046514939753642285839470283466667107456466987104078738322524787
| 2025-04-16T20:52:01
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.936996
|
[
[
3.18395714167649,
-3.89927069460582,
-1.2398745042278823
],
[
6.233027034670283,
2.3627656919311977,
6.641101920903213
],
[
-3.9410299955408763,
2.18417590212384,
-2.338369774308728
],
[
-5.547627605005839,
0.4848730857844501,
-1.7407044767473565
],
[
-2.2435954460066925,
-0.49996495038479516,
0.4875578322861503
],
[
-0.5100819349802851,
0.5890347194469796,
-2.18430281180333
],
[
-0.18686175037524808,
0.6891302554246032,
0.9635481146815328
],
[
3.012212606984241,
-1.9107440611425293,
-0.5889563007835992
]
] |
[] | null | null | null | null | null | null | 9.409438
| 4.373558
| null |
CO_6109645960433923906129244
|
6109645960433923906129244936312157011554210115582003018285056556386674720539352811317789091627897680738411728083288209406065582426383793102708165387635149
|
9335887105204699641984543886726702614589846608854640689821201155269909473990012646938043416608484824851673714089272825726517976549539461244267887854624851
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.101834,
-0.342926,
-0.10786
],
[
-0.071716,
0.451577,
-0.216515
],
[
0.267274,
1.507518,
0.354675
],
[
-1.147731,
-0.284714,
-0.022652
],
[
2.008013,
0.152277,
-0.366925
],
[
1.217108,
-0.636913,
0.91286
],
[
-1.221326,
-1.061543,
-0.708469
],
[
-2.097685,
0.298195,
0.127706
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8985/MD_9742041009851829782688985.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-1.912903721119386, -1.937872333070686, -0.7654785222275882], "electronic-spatial-extent": 247.6554, "isotropic-polarizability": [35.9448104, 3.48136765, 29.7183924, 35.9448104, 3.48136765, 29.7183924], "mulliken-charges": [[-0.780838], [0.47063], [-0.36277], [-0.69695], [0.327302], [0.341421], [0.360804], [0.340401]], "quadrupole-moment": [[-16.449, 0.5878, 1.9963], [0.5878, -29.6108, -1.6277], [1.9963, -1.6277, -22.7464]], "rotational-constants": [12.9355136, 9.6151815, 5.8302003], "hash": "9742041009851829782688985303624322566647681025114024140370376856918467314842349143765823261404445290449949289062207436960064410957734223495024289748261044", "id": "MD_9742041009851829782688985"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001617731843932484043880
|
10016177318439324840438803811606644929180451701630735322412002379939264656051659273069596718579169410537677946090262449446376751113024849086942227006262514
| 2025-04-16T22:03:29
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.518517
|
[
[
1.2690564285761283,
-0.6495731048234925,
-7.332082291140777
],
[
3.9507564809037685,
0.19319119066257404,
8.208970120897842
],
[
-3.137076459246762,
0.8713854106914751,
-2.8995297185373836
],
[
-2.8550717357184783,
3.5206506810917744,
-1.0793475922104636
],
[
-1.54601027027367,
-0.7617266030149391,
0.471377722326382
],
[
-0.37207269789770775,
-0.42443687606966624,
3.55814122994692
],
[
-0.3559857133145833,
-0.4770601186521891,
0.3596212025489007
],
[
3.0464040183933783,
-2.2724305284634623,
-1.2871506224093459
]
] |
[] | null | null | null | null | null | null | 9.112244
| 4.46231
| null |
CO_8085427981273474340893008
|
8085427981273474340893008367935454012416896831826623508231612642548066838650839253760235750400369552039493244934999736564341218688636440296841753148160933
|
3005936664966280857579998134436321509784238991915098295082621162390538050716711607002198503777360238226576862366224273510077657844778506094671387625652814
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.210663,
-0.296786,
0.025434
],
[
-0.086317,
0.403007,
-0.292063
],
[
0.04747,
1.495723,
0.270908
],
[
-1.147549,
-0.498019,
-0.035162
],
[
2.024232,
0.297553,
-0.281242
],
[
1.302712,
-0.443856,
0.954417
],
[
-1.322945,
-1.023124,
-0.888671
],
[
-2.071032,
0.139911,
0.25279
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8286/MD_9535545665497908251768286.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-1.59752771522253, -0.9393307475281499, -0.859906056985995], "electronic-spatial-extent": 254.5494, "isotropic-polarizability": [36.5525469, 3.55129667, 30.5914189, 36.5525469, 3.55129667, 30.5914189], "mulliken-charges": [[-0.796628], [0.428134], [-0.312139], [-0.68008], [0.317338], [0.369365], [0.352547], [0.321462]], "quadrupole-moment": [[-17.6898, 2.0031, 2.28], [2.0031, -29.8063, -0.4856], [2.28, -0.4856, -21.5452]], "rotational-constants": [12.2462655, 8.9947383, 5.5446997], "hash": "953554566549790825176828666230631166792183795008613267163322600436227176963630855584077532011312188905576388439063235619812900543961888239782050939373674", "id": "MD_9535545665497908251768286"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001699320926087742137453
|
10016993209260877421374537883833375771820776925455744221089206142306819968087646195528462803092776602621862778775986876895165515517813205863082503342858886
| 2025-04-16T16:28:13
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,118.071464
|
[
[
0.22434597431524889,
44.8040548705061,
-5.251223980751122
],
[
-1.7197988324212454,
-0.27269537403250044,
0.7808117516429139
],
[
0.6400746763603328,
2.1316576119950605,
0.01948829769086177
],
[
5.837967589675532,
-9.370975355187612,
-3.7846482683587106
],
[
-0.7803654080375747,
-0.22110936611164758,
-0.598490364744282
],
[
1.3171548371484882,
-45.05057383759183,
5.4336717631085
],
[
0.868536884882977,
4.1478233533099385,
2.7404237527004183
],
[
-6.387915670501685,
3.8318180971124978,
0.6599669972893455
]
] |
[] | null | null | null | null | null | null | 45.396188
| 14.980727
| null |
CO_1799201571608245786730098
|
1799201571608245786730098536719266220811135598199297276861863922474921627462561250659514371912834917122304094904456693602462250626928127118505052737848262
|
11240756472852013376837087288988797464779440102201491839873798482451737322114466821367600745386542648941615669703269446041809359072381146202471528675752708
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.14463,
-0.614273,
-0.029679
],
[
0.024451,
0.133302,
-0.044325
],
[
-0.00274,
1.324195,
-0.015094
],
[
-1.155772,
-0.556309,
0.08973
],
[
1.985273,
-0.108398,
0.261501
],
[
1.174797,
-1.299251,
0.051714
],
[
-1.286034,
-1.607263,
-0.545414
],
[
-1.989584,
-0.245769,
0.193084
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6163/MD_1026544001580297571986163.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.09283761406095113, -3.7077551788119867, -0.08346881147853494], "electronic-spatial-extent": 238.7671, "isotropic-polarizability": [30.3947308, 3.00311557, 32.3078114, 30.3947308, 3.00311557, 32.3078114], "mulliken-charges": [[-0.856608], [0.607415], [-0.388203], [-0.806186], [0.35657], [0.420727], [0.275178], [0.391106]], "quadrupole-moment": [[-16.0248, 0.3852, 2.0036], [0.3852, -24.8941, 1.3951], [2.0036, 1.3951, -24.5707]], "rotational-constants": [11.8540874, 10.3902242, 5.6031059], "hash": "10265440015802975719861632765172430182894866103542437999680815301147228780362000385708126788176656003767625945768661498848533794286613297626490852617231218", "id": "MD_1026544001580297571986163"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001660190403643256343417
|
10016601904036432563434178051741348095445660980976639038265894723677123942255099843367017079094593986548421450645374052861563426668195341007397823181607556
| 2025-04-16T16:08:30
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.902706
|
[
[
1.9335788045877993,
-5.4761551896945235,
2.464925309973143
],
[
-1.8108483513458218,
1.4255809034366833,
-2.3078652742082557
],
[
0.2635484668695824,
1.3457154285723891,
0.9112942368590504
],
[
-1.7152392885108978,
-2.075354657194281,
-0.42197411866292556
],
[
0.0999175127562313,
0.19024491149074063,
0.08761935803312948
],
[
-0.04901510989175858,
3.498163653713244,
-2.018194187881677
],
[
0.3253008759993733,
1.3798107835466449,
0.9167444110971027
],
[
0.9527570895354915,
-0.28800583387089823,
0.36745021336835804
]
] |
[] | null | null | null | null | null | null | 6.308951
| 2.620305
| null |
CO_9164032701837446652032058
|
9164032701837446652032058890616144940577472205817897404388513780142858481935837259414808032040213018485344830495571124977609937344828327902498770606466972
|
11873253090021652634896234241792889179951670438965112577078549826622721516722427622287588740318323609222167054826300149928111578289919440921959708981547092
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.147118,
-0.562025,
-0.102233
],
[
0.019797,
0.118499,
0.091865
],
[
-0.020678,
1.319432,
-0.022971
],
[
-1.142671,
-0.597415,
0.05793
],
[
1.985981,
-0.026112,
0.027148
],
[
1.201006,
-1.567282,
0.452392
],
[
-1.17106,
-1.514195,
-0.450759
],
[
-1.970778,
-0.033629,
-0.175038
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0577/MD_4603842685374480296910577.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.35826346491116595, -3.656553084411458, 0.037741624431283836], "electronic-spatial-extent": 239.2153, "isotropic-polarizability": [32.5329511, -0.821373407, 35.000798, 32.5329511, -0.821373407, 35.000798], "mulliken-charges": [[-0.759282], [0.586883], [-0.401205], [-0.792914], [0.362083], [0.308804], [0.336122], [0.359509]], "quadrupole-moment": [[-17.0954, -0.1925, 3.363], [-0.1925, -24.8643, 0.0449], [3.363, 0.0449, -24.9289]], "rotational-constants": [11.8128588, 10.4866524, 5.6447139], "hash": "4603842685374480296910577487788494621311659403874479944295831131060391037152845852614753772041028841992220109225985596066267410124527733589712207647947631", "id": "MD_4603842685374480296910577"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001628250910217955224048
|
10016282509102179552240488143885726107014658395306093564056121885826227900791643781156650689758143435580019673220014349079198838286029831330333037483941730
| 2025-04-16T18:49:16
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.977637
|
[
[
4.742031236280459,
-0.1700318710840205,
1.7126705502089261
],
[
-3.460869588604182,
0.8714903117231447,
0.08059011473600389
],
[
0.687682929720009,
-1.0043367725411996,
0.04822249003776111
],
[
1.0583110787051375,
13.487581087070025,
6.226311568870828
],
[
-3.358781704355952,
-2.311739259023398,
-0.9799480540091383
],
[
0.2846853562640357,
1.953908830213661,
-0.863249975730979
],
[
-0.9365195925407511,
-12.854128236911757,
-6.231196665933871
],
[
0.9834603359533182,
0.027255961975622217,
0.0065999718204698766
]
] |
[] | null | null | null | null | null | null | 14.893013
| 5.7967
| null |
CO_1087542458229583963901852
|
1087542458229583963901852448544872980558627137480922585774626999687064444465864146798529689782259807964728807731079745844502018441683217853373111873930751
|
11378764075702560745876619338693064236650999658817730844283418056599380779167595136292680921337934507559109165322782728040661688005180312371209810239251314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.143482,
-0.610014,
-0.077855
],
[
0.04416,
0.148732,
-0.008183
],
[
-0.031857,
1.368591,
0.002331
],
[
-1.137598,
-0.639179,
0.05747
],
[
2.085431,
-0.011488,
0.184921
],
[
1.083547,
-1.561841,
0.389918
],
[
-1.233589,
-1.385176,
-0.305602
],
[
-2.019677,
-0.120072,
0.075309
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4758/MD_7151027220688402551504758.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.31019396843148717, -3.6753515746130185, 0.4303459141397453], "electronic-spatial-extent": 244.7144, "isotropic-polarizability": [33.9926738, -0.139096817, 32.5615215, 33.9926738, -0.139096817, 32.5615215], "mulliken-charges": [[-0.757876], [0.600395], [-0.400612], [-0.863533], [0.340796], [0.343343], [0.379704], [0.357782]], "quadrupole-moment": [[-16.4435, 0.3499, 2.653], [0.3499, -24.9876, -0.1556], [2.653, -0.1556, -25.1695]], "rotational-constants": [11.0351055, 10.5063771, 5.4275243], "hash": "7151027220688402551504758807404340358508752495356842871602988777754866437341955583365583871662694610635794642145893362455889263024514155308925533437214248", "id": "MD_7151027220688402551504758"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001848267264869668020222
|
1001848267264869668020222102330667012946035690376285693509391007993848157329818082785775760043825436189092764062258698847132216074354822625686747760639403
| 2025-04-16T17:42:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.892273
|
[
[
-3.605757402306046,
-5.274977225288393,
-4.567573878633915
],
[
4.8625089398673325,
2.494118650021895,
8.454043459207437
],
[
-4.569086921749526,
0.741228684316332,
-3.2777890576219533
],
[
0.3158957271790805,
1.1009497485336162,
-4.606627915659606
],
[
4.076958129852523,
2.4243702111751646,
-2.012857450739636
],
[
-0.25375333303743564,
-1.301893896767687,
3.5895342006479742
],
[
-0.13927565992961574,
-0.40906856639762706,
2.1917526362465463
],
[
-0.6874894798763124,
0.22527244582877373,
0.22951800655315377
]
] |
[] | null | null | null | null | null | null | 10.066552
| 5.038999
| null |
CO_7446232950644249358836960
|
7446232950644249358836960574074202685017141611994152094839890280952787271589228850551456573732696163901857080857792774021679189092985199392984990375764833
|
9785660438242064891707114536518273467874623647680795853745872473300349673453740947173957891091227379075083371216239797736745880149507911398555598537018522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.148339,
-0.697382,
-0.037974
],
[
-0.063901,
0.016015,
-0.263635
],
[
0.210894,
1.091147,
0.363397
],
[
-1.206794,
-0.792078,
-0.010382
],
[
1.991332,
-0.435196,
-0.30405
],
[
1.176449,
-0.958329,
0.86399
],
[
-1.438461,
-1.08937,
-1.021779
],
[
-1.915455,
-0.126059,
0.247122
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1142/MD_7186220732112702081051142.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.3178500165213634, -1.0231604859822585, -1.1677658389039982], "electronic-spatial-extent": 243.4877, "isotropic-polarizability": [32.2119805, 3.64647444, 29.0279662, 32.2119805, 3.64647444, 29.0279662], "mulliken-charges": [[-0.805922], [0.399213], [-0.323428], [-0.688013], [0.359823], [0.368768], [0.337646], [0.351914]], "quadrupole-moment": [[-17.2379, 0.035, 2.2174], [0.035, -29.8405, -0.7768], [2.2174, -0.7768, -21.2671]], "rotational-constants": [13.0418704, 8.9437003, 5.6911072], "hash": "7186220732112702081051142703868840551423441651236065751148322443401855300315380119053007327626565172529442025069316363576207866631664131604038010120190703", "id": "MD_7186220732112702081051142"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001830308507013556277017
|
10018303085070135562770176074566491182099494960236110996703184634024398819279901136457043288465303169892774641997793560619820795351860853563382042267829610
| 2025-04-16T16:08:23
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.394118
|
[
[
-4.550140715566439,
-6.3360524976000985,
1.1303460515098183
],
[
1.9108018081320222,
2.342038533625148,
1.9063020166720668
],
[
-0.7271652612029436,
-4.3680804499613455,
-0.7612774826175851
],
[
1.2629451721502603,
28.3030684928594,
10.638888053986095
],
[
4.468915486790165,
3.8945962223593042,
1.0135838499049472
],
[
-1.7207995059880543,
3.3145820660385703,
-2.7249890571303963
],
[
0.1170329902483867,
-27.55958592760233,
-11.34121377933117
],
[
-0.7615899745633969,
0.40943356028134803,
0.13836029558415
]
] |
[] | null | null | null | null | null | null | 30.262925
| 10.94081
| null |
CO_8034670551903525685977814
|
80346705519035256859778144357197376458092456219342896537888068574576280870110878939673842343269434607967572670692043531532159785171230166819361994783782
|
3215336975285327917264029494564773092717316396089112540283879806199982753663718947458238450157855299856091472857425076123670759238882376817445605333807531
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.174207,
-0.624321,
-0.095257
],
[
-0.03421,
0.140356,
-0.043673
],
[
0.022192,
1.406187,
0.027801
],
[
-1.178378,
-0.644547,
0.075683
],
[
1.957934,
-0.227632,
0.168238
],
[
1.320875,
-1.604564,
0.578836
],
[
-1.187037,
-1.334758,
-0.213042
],
[
-1.975005,
-0.105698,
-0.16619
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/5548/MD_3312750412400146354815548.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.3066924993010193, -3.654751925374272, 0.2987916605241085], "electronic-spatial-extent": 252.9423, "isotropic-polarizability": [32.0600553, -2.51903188, 34.8567225, 32.0600553, -2.51903188, 34.8567225], "mulliken-charges": [[-0.781116], [0.550272], [-0.404837], [-0.801676], [0.380825], [0.296039], [0.40149], [0.359003]], "quadrupole-moment": [[-16.8782, -0.3489, 3.9703], [-0.3489, -25.5335, -0.9966], [3.9703, -0.9966, -24.8831]], "rotational-constants": [10.5091251, 10.0215937, 5.1992001], "hash": "3312750412400146354815548412412989314422360363152518755568730037401637062511668697178005022447504954654523556706249909280275763933848195888386144547166760", "id": "MD_3312750412400146354815548"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001867109103262917095157
|
10018671091032629170951576733636096289229380611462201422146300365738775026910389258324673824320338370544782647093236352002608267248802470744753769143975548
| 2025-04-16T16:46:28
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.9303
|
[
[
3.5277892991410384,
5.115199070095553,
-0.9187798510660131
],
[
0.30307836377128866,
1.7463022837608617,
-1.9757011967898261
],
[
0.2131634214951232,
0.14152717545493554,
0.5914787592186578
],
[
2.9085312040740456,
-1.0182052031486613,
3.334299500492726
],
[
-4.548967160985673,
-3.2447744918063397,
0.2861725340762493
],
[
0.927851219201714,
-2.8465685300822465,
1.3604015215840555
],
[
1.0842944986068737,
-3.947386432417235,
-1.4463502278436982
],
[
-4.415740896726485,
4.053906128143133,
-1.2315210396721514
]
] |
[] | null | null | null | null | null | null | 6.281299
| 4.183115
| null |
CO_1174576106854534888080377
|
11745761068545348880803774005279458934128267748203600368527281892188843294247691968033135020670216041548702461446456753796782839184856343328692592017730534
|
11453457046148200073073632565173520216229042496068543711770648609264564219219564036497582694386468531718200228261795698334433374974466902605333553074882740
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.159861,
-0.600874,
-0.082401
],
[
0.009838,
0.128576,
0.065232
],
[
-0.0275,
1.339262,
-0.016883
],
[
-1.145226,
-0.603383,
0.071736
],
[
2.188258,
0.080722,
-0.055584
],
[
1.076511,
-1.457413,
0.329355
],
[
-1.203833,
-1.410216,
-0.412497
],
[
-1.888829,
-0.190475,
-0.270122
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1578/MD_1009374518401508557521578.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.4779628752255801, -3.576055689703378, -0.4893759779376255], "electronic-spatial-extent": 241.4692, "isotropic-polarizability": [34.2659327, 1.52192288, 31.5940319, 34.2659327, 1.52192288, 31.5940319], "mulliken-charges": [[-0.77634], [0.578051], [-0.401371], [-0.816998], [0.340931], [0.351168], [0.350542], [0.374019]], "quadrupole-moment": [[-16.5931, 0.9241, 3.225], [0.9241, -25.2883, 0.2538], [3.225, 0.2538, -24.9026]], "rotational-constants": [11.5865228, 10.3461478, 5.5312857], "hash": "10093745184015085575215786232997451673667713106546187106751817596983741588314851818081997955111693669702983828030696657431243744505592637960334667159582025", "id": "MD_1009374518401508557521578"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001825013314359736376643
|
10018250133143597363766432008293290218291197384138684749547802483078012862261383076707601369407443086333675563664366494450440829422237962609704844872710564
| 2025-04-16T20:39:54
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.871066
|
[
[
2.116167020630222,
5.805466730382656,
0.7283577905291441
],
[
2.925655834695435,
-1.8389484066718635,
0.1961397324056787
],
[
-0.4574251652052873,
1.962132505453738,
0.03423681710078648
],
[
-4.7889480684284536,
2.144538944463341,
-1.16150186360398
],
[
-1.9862879734565577,
-1.758677365907188,
-1.6648510035457547
],
[
-0.09124204317093422,
-3.479379118531907,
0.9575199049057365
],
[
0.04796980196441586,
-1.2263963157426463,
-0.4400238324018324
],
[
2.2341105929711604,
-1.6087370248682036,
1.3501224546102213
]
] |
[] | null | null | null | null | null | null | 6.221906
| 3.523052
| null |
CO_3239988633385466015016785
|
3239988633385466015016785507504524961758641475098498738535568198124364998544667667153240003434558899985838491249697151252947162008074187338893799576963247
|
8785320301307510480619408763124587671795080442113425416686742745751669973033161124266380957770876022664417496805382713729487370291829068387301143578404112
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.139965,
-0.611603,
-0.084564
],
[
-0.038893,
0.164738,
-0.013438
],
[
0.012235,
1.349239,
-0.004015
],
[
-1.120154,
-0.616014,
0.108199
],
[
1.93554,
-0.067596,
0.433383
],
[
1.110015,
-1.539819,
0.084979
],
[
-1.053603,
-1.505336,
-0.306691
],
[
-1.996,
-0.07823,
-0.290339
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1950/MD_1754240183321939578551950.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.4344141778715401, -3.707475866100704, -0.16335733980631878], "electronic-spatial-extent": 240.1078, "isotropic-polarizability": [33.806989, -0.0839146009, 31.9857414, 33.806989, -0.0839146009, 31.9857414], "mulliken-charges": [[-0.810688], [0.583803], [-0.372036], [-0.770874], [0.342154], [0.347401], [0.345497], [0.334743]], "quadrupole-moment": [[-18.6478, -0.0769, 4.4101], [-0.0769, -24.1568, 0.7513], [4.4101, 0.7513, -25.0111]], "rotational-constants": [11.1994389, 10.849147, 5.5852376], "hash": "1754240183321939578551950577350623645937235188407657961695077025468614549539582282280375947618920233756790427096350684038044686514355185751825043270423685", "id": "MD_1754240183321939578551950"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001853518066237534087595
|
10018535180662375340875950227380047780238269519450850215717899711541981281578116693079160898560278704336889755690375781930675877977983315192759379368092726
| 2025-04-16T21:44:51
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.152622
|
[
[
0.8034862639045159,
-3.871908186092149,
0.3554407421706449
],
[
-2.987788458642954,
-0.30857687475922796,
0.0376076883405099
],
[
0.1694006651214009,
1.631193507534571,
0.040507739067504586
],
[
-7.6845037347940135,
25.912487161095385,
2.5954884764239314
],
[
1.8557865649170613,
1.4174265965749016,
0.39171947842170945
],
[
-0.453810810443527,
1.4177743126416416,
-0.6546851789227079
],
[
4.635813799507577,
-22.079675589506483,
-4.383766908007375
],
[
3.6616157104299396,
-4.118720927488634,
1.6176879625057818
]
] |
[] | null | null | null | null | null | null | 27.152259
| 8.56095
| null |
CO_1325472755384068806895804
|
13254727553840688068958047996749148379062683846975098756228413561771534865483353642903687582000992574450250977506002422069667937334493434882548339881149086
|
12363942319649764132158915319698837138675831527605991516439742284715129797672339151179353089689166406827491578795876378692309652290476725832156426155585120
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.145868,
-0.55701,
-0.099313
],
[
0.017086,
0.144884,
0.022544
],
[
-0.030178,
1.338403,
0.007411
],
[
-1.138754,
-0.660103,
0.067876
],
[
1.935574,
-0.082068,
0.188131
],
[
1.208812,
-1.540504,
0.262412
],
[
-0.899101,
-1.394647,
-0.050634
],
[
-2.045224,
0.063734,
-0.348736
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1276/MD_1321471967520597681641276.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.5301292301044659, -3.5524971151157763, 0.12754761228172737], "electronic-spatial-extent": 238.6462, "isotropic-polarizability": [33.7544049, -2.17157854, 31.3978487, 33.7544049, -2.17157854, 31.3978487], "mulliken-charges": [[-0.796229], [0.579165], [-0.391702], [-0.804941], [0.36711], [0.332248], [0.366268], [0.348081]], "quadrupole-moment": [[-17.5231, -1.5827, 3.7268], [-1.5827, -24.5509, -0.7194], [3.7268, -0.7194, -25.2217]], "rotational-constants": [11.4972611, 10.6884116, 5.5889788], "hash": "13214719675205976816412766441339642156135947724448043914643825093205274514038052089413592347283927993976740004500402744387614049808652518548806056421042852", "id": "MD_1321471967520597681641276"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001899071835659787081242
|
10018990718356597870812422679340703957559739959469179430895003179174749020331019626120479847176600318432458501345130388230546727008979077491864515494650387
| 2025-04-16T22:04:30
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.071226
|
[
[
3.0009379058068846,
2.2373025153921535,
-1.6985081910244926
],
[
2.679407759097363,
5.421300897572271,
2.443189044880092
],
[
-0.6299246787931116,
-1.7672202179627416,
-1.0236136226623431
],
[
-4.291667350324616,
9.028368431488552,
4.467799524932668
],
[
-2.6996280500165657,
-0.6847362905936553,
-0.1356099859376562
],
[
0.20177368913745017,
-3.2530034120980003,
1.0826820051994746
],
[
-1.1057365265905073,
-8.088408805018078,
-4.235418697234349
],
[
2.8448372516831038,
-2.893603170202572,
-0.9005200781533953
]
] |
[] | null | null | null | null | null | null | 10.949478
| 5.411956
| null |
CO_1248517391344208274699416
|
12485173913442082746994165374451206098790316226705632385187707603296118374657111217757063612773146550416032362967327385400564117841261729727005167503994129
|
565241883063532156510540220755397339034578377616458387302499499583238081987368878074497864367730647400176053553075055255849053373521048920327099513699210
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.133313,
-0.581214,
-0.025278
],
[
-0.026624,
0.103243,
-0.089796
],
[
-0.000036,
1.350069,
0.023946
],
[
-1.115553,
-0.621263,
0.068258
],
[
2.098098,
-0.121247,
0.008721
],
[
1.083159,
-1.471805,
0.290031
],
[
-1.102629,
-1.392391,
-0.35449
],
[
-2.007379,
0.059188,
0.207191
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9465/MD_1219876776476775581539465.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.14257132704674275, -4.098088681595201, -0.1481381968838167], "electronic-spatial-extent": 237.3534, "isotropic-polarizability": [33.3380138, -0.79327082, 31.0557712, 33.3380138, -0.79327082, 31.0557712], "mulliken-charges": [[-0.811889], [0.619261], [-0.448373], [-0.806241], [0.369117], [0.354344], [0.361876], [0.361904]], "quadrupole-moment": [[-15.6332, -0.4588, 1.0793], [-0.4588, -25.4302, 0.3322], [1.0793, 0.3322, -25.0332]], "rotational-constants": [11.5318304, 10.8078848, 5.6296353], "hash": "12198767764767755815394658853454212632670234202260125020831650052571986843212541799356078710355186529953386339542117759744031443564639936638531606995641212", "id": "MD_1219876776476775581539465"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001894364280238213761337
|
10018943642802382137613379792475953417702631048091890540035934651346578134805539463890261456228794825518411928439815815619032406867759795973025375219981174
| 2025-04-16T20:15:40
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.784445
|
[
[
6.262351501008621,
-3.7964879952890023,
-3.0869753665668513
],
[
-0.12796002678107796,
1.098237388377991,
7.864242499430601
],
[
-2.8320772753102843,
2.1931514709350304,
-2.823962871978196
],
[
0.9832920829260522,
6.564017763196244,
2.2415043159312638
],
[
-3.135816207048645,
-1.15825923901768,
1.5774090516691253
],
[
-0.7857584009289523,
0.8158223166964124,
-1.521437717825815
],
[
-0.9396466717259913,
-4.505131179578079,
-4.089504961727171
],
[
0.5756149978602774,
-1.2113505253209171,
-0.1612749489329565
]
] |
[] | null | null | null | null | null | null | 7.947313
| 5.06953
| null |
CO_1091496078224840875213766
|
1091496078224840875213766656857035276907886386604352894425159371257135479382142228114876299489732427402543061440086875389377078073741503648014697790973445
|
9875683954986865824508688738866403445776665143028043694306783326983478645318548436284250091484244733468160124749088428816764686189309471741327382560567435
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.105281,
-0.265851,
-0.024542
],
[
-0.041322,
0.426175,
-0.201484
],
[
0.089529,
1.501451,
0.398377
],
[
-1.218639,
-0.364949,
-0.01273
],
[
2.031868,
0.204016,
-0.42094
],
[
1.291261,
-0.758125,
0.880225
],
[
-1.258084,
-1.023834,
-0.645374
],
[
-2.013549,
0.304431,
0.039563
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1129/MD_1567237008616022384591129.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.4434404951325522, -2.1123832829219937, -1.1614054139236967], "electronic-spatial-extent": 249.4994, "isotropic-polarizability": [35.0993678, 2.20305519, 29.9872955, 35.0993678, 2.20305519, 29.9872955], "mulliken-charges": [[-0.771481], [0.463469], [-0.34456], [-0.74798], [0.327517], [0.364132], [0.360928], [0.347975]], "quadrupole-moment": [[-16.7312, 0.066, 2.0043], [0.066, -28.735, -1.9378], [2.0043, -1.9378, -22.811]], "rotational-constants": [12.821377, 9.3958941, 5.7371064], "hash": "1567237008616022384591129431479870189908355307081630762967980238655009795049330417497883977175418178140273516477873239091467246167684679779003863263908679", "id": "MD_1567237008616022384591129"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001813809360971225297455
|
10018138093609712252974552035499869104484971796627528328400227618991458058144106419637080052128446360083767648992776360716239808414937744161460770897714573
| 2025-04-16T15:14:06
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.213323
|
[
[
3.3728457445342324,
4.42447334197016,
-1.2648144673969526
],
[
0.6007095872069114,
0.37818097184326366,
-1.5176978932026457
],
[
0.2930680799800705,
-2.5861022509269986,
0.5888012632294405
],
[
0.9276339609375944,
-3.7732761223504645,
-1.6180367584360835
],
[
-3.830549565960411,
-2.3723440817199686,
0.7292782970820447
],
[
0.02466696337635757,
-0.7890674628353097,
0.5228357921262574
],
[
2.654040478490462,
1.643078794422734,
0.6330221902856019
],
[
-4.042415299987292,
3.0750568095965853,
1.9266116277344119
]
] |
[] | null | null | null | null | null | null | 5.705419
| 3.548354
| null |
CO_1198949934949176184798126
|
11989499349491761847981264032338273311853303266362160835373670248020083411887939772593055553583531533308972599548929224485443788404055165992143249177660482
|
2175305749461808899091839753837695534912066463109337139317185041034426086185885737967473487090408588275347188661724257610141568172235726104283623059622521
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.147042,
-0.638493,
-0.040569
],
[
0.00776,
0.165017,
0.032241
],
[
-0.034388,
1.403308,
-0.015368
],
[
-1.108007,
-0.648182,
0.02203
],
[
2.139339,
-0.049955,
-0.167695
],
[
1.182759,
-1.503418,
0.429604
],
[
-1.491858,
-1.516013,
-0.486064
],
[
-1.896668,
-0.289262,
0.339267
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6495/MD_1695719614120445195826495.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.08245462445670132, -3.8832965203466943, 0.324066441298325], "electronic-spatial-extent": 250.5449, "isotropic-polarizability": [34.8801927, 1.99983077, 34.642991, 34.8801927, 1.99983077, 34.642991], "mulliken-charges": [[-0.783946], [0.59618], [-0.39637], [-0.844629], [0.33525], [0.361265], [0.356106], [0.376144]], "quadrupole-moment": [[-15.4443, 1.5113, 0.6577], [1.5113, -25.229, 0.002], [0.6577, 0.002, -24.6667]], "rotational-constants": [10.49835, 10.4095316, 5.2928168], "hash": "1695719614120445195826495888240291320832784172852063727809556206177171150034110153851807552792494730469623377665422670558783167033652822043762851787139909", "id": "MD_1695719614120445195826495"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001896200793016383998329
|
10018962007930163839983296459450734857992072361885045437848976922149259341617535746460023903601306880616904396903128658354332463886493028095100550350086918
| 2025-04-16T20:19:02
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.173806
|
[
[
1.7637160092842346,
-0.7136811077570833,
-3.099452984329427
],
[
5.281311704939004,
2.3759740173702566,
7.437995772032189
],
[
-2.90233813512789,
-0.8906270881137647,
-3.1484125583808895
],
[
11.88332071372832,
-9.419586801795742,
-3.2974293589645876
],
[
-2.969983411133794,
-1.882162129557774,
2.3322469479161314
],
[
-0.11142371611230216,
1.0223696198397205,
-1.7729713141798775
],
[
-0.5423630163274004,
0.6803911767333378,
1.427017636193962
],
[
-12.40224014925017,
8.827322313281048,
0.1210059625566489
]
] |
[] | null | null | null | null | null | null | 15.518214
| 7.014892
| null |
CO_8942690031816004899450250
|
894269003181600489945025023831950312696372192678675661456546036127365425820063666273394663189064235712483408897369364278720233958380005537281482359725036
|
12775380765395564915509362443680350068330508991475133709819758065554330488670647141880681318074314275297390158456811666139920397004374461752333791816920764
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.148934,
-0.264578,
0.002553
],
[
-0.119608,
0.433017,
-0.196829
],
[
0.043903,
1.60762,
0.231993
],
[
-1.222232,
-0.347116,
0.07015
],
[
2.010353,
0.310045,
-0.450391
],
[
1.262406,
-0.72337,
0.943498
],
[
-1.245153,
-1.081096,
-0.681233
],
[
-1.866517,
0.179215,
0.067591
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4103/MD_7337087926302995439044103.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.9035390895457897, -2.287344539053961, -1.006981696871108], "electronic-spatial-extent": 257.5989, "isotropic-polarizability": [32.9982088, 3.17731001, 32.0087752, 32.9982088, 3.17731001, 32.0087752], "mulliken-charges": [[-0.77614], [0.4437], [-0.352618], [-0.72299], [0.325417], [0.356796], [0.347702], [0.378133]], "quadrupole-moment": [[-17.7525, 1.0194, 2.1541], [1.0194, -29.3519, -1.1932], [2.1541, -1.1932, -22.3188]], "rotational-constants": [11.9082702, 9.3567048, 5.5286178], "hash": "7337087926302995439044103947262249209101662711103177050067496010550714833682407172333472955213726366848390222787106505266929465268416595687443165835747876", "id": "MD_7337087926302995439044103"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001817895043681627054657
|
10018178950436816270546570415490464934387974199998315001451118355871452534755526209765152051472945077544276523417749511285372916621376772320279067845340574
| 2025-04-17T18:26:41
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.808197
|
[
[
-1.879643013557548,
-3.752871997515468,
-1.7451254381673371
],
[
3.3385718521178416,
3.931424403474775,
10.937442406500411
],
[
-4.200724275093941,
-2.4954224567169843,
-4.880426036076497
],
[
-0.13319283991086203,
3.5901529110465273,
-1.2587373038063772
],
[
1.476880079026824,
-0.053795871565950865,
1.322318127633754
],
[
0.38825995552581044,
1.3670983211705223,
-3.439359889170707
],
[
-0.6264269492959722,
-0.19424374910239978,
0.6858654165021848
],
[
1.6362751397657722,
-2.392341560791023,
-1.6219772834154322
]
] |
[] | null | null | null | null | null | null | 12.092552
| 4.665709
| null |
CO_1245806513052926526510035
|
12458065130529265265100358987063920321464846196487582402958313750099204678891442836446522297647155353472151443477264189306691251109260994035345000106818115
|
10528668783302240675382945342702309236867060414304227465379071317183027968150612010701300001683363798305087332116705151946305030761685867110301263403008605
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.229847,
-0.714534,
-0.003621
],
[
-0.061247,
-0.030398,
-0.337096
],
[
0.202002,
1.091969,
0.397153
],
[
-1.269759,
-0.753263,
-0.02494
],
[
1.84245,
-0.297826,
-0.678607
],
[
1.307558,
-0.898776,
1.073201
],
[
-1.580047,
-1.177097,
-0.905332
],
[
-1.955038,
0.03083,
0.381995
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4794/MD_4784538130761663893504794.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.6082545459166815, -1.1957816689118776, -1.2150899677197977], "electronic-spatial-extent": 256.4847, "isotropic-polarizability": [37.0932452, 3.6464442, 31.0232791, 37.0932452, 3.6464442, 31.0232791], "mulliken-charges": [[-0.751849], [0.380653], [-0.353681], [-0.673389], [0.34807], [0.366068], [0.345921], [0.338206]], "quadrupole-moment": [[-18.3192, 0.7293, 1.4111], [0.7293, -29.7014, -0.6824], [1.4111, -0.6824, -20.5594]], "rotational-constants": [12.3746064, 8.1666194, 5.3852929], "hash": "4784538130761663893504794026728957044272997049746532184680244013438385162333157176014582694755493562408242417067188806178102085758846330654966637635368610", "id": "MD_4784538130761663893504794"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001757162057690136920077
|
10017571620576901369200778791230091455665415770466855294373976095527413550621256806853267594895739726741282413287225774568858941223914321863432078696857985
| 2025-04-16T21:38:17
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.51587
|
[
[
3.573078262681404,
3.3607244817468875,
-3.2455333787795655
],
[
-1.0584027128416251,
-1.1363589889295334,
5.9302905248492594
],
[
-1.1108128623480509,
-0.5536610631265112,
-2.8242510412828414
],
[
5.371335610590712,
-3.9684929313657484,
-2.4756505148640198
],
[
-3.328576326461961,
-2.7737213456132417,
0.6034089375777265
],
[
-0.3020292506104441,
-0.8458624754655234,
0.7349152877162026
],
[
1.0351497536656844,
2.5811256225716157,
2.00492981238158
],
[
-4.17974247467572,
3.336246700182056,
-0.7281096275983414
]
] |
[] | null | null | null | null | null | null | 7.122431
| 4.572513
| null |
CO_2489157883395971950813447
|
2489157883395971950813447805648585521314898013543729776460693918999384585085914152538174848339358710677820697690905033025407778203634329145399666351252196
|
9781344728121397975137796424136515250912037073470721408059235745013817952274420616183990910096163929220557277527974338569814457337367218344349112637130991
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.140843,
-0.277598,
-0.044291
],
[
0.003884,
0.523424,
-0.110389
],
[
0.076948,
1.65369,
0.378323
],
[
-1.248922,
-0.294342,
0.057049
],
[
2.054104,
0.429455,
-0.100544
],
[
1.231962,
-0.974869,
0.644045
],
[
-1.352354,
-1.186002,
-0.619917
],
[
-1.997718,
0.197406,
-0.176991
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1412/MD_3362276675162939521661412.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.019240544747477314, -2.5488334138220266, -1.0921934499148513], "electronic-spatial-extent": 269.4219, "isotropic-polarizability": [36.0440883, 3.67477114, 34.4722839, 36.0440883, 3.67477114, 34.4722839], "mulliken-charges": [[-0.763368], [0.507344], [-0.348749], [-0.775435], [0.3239], [0.374528], [0.313377], [0.368404]], "quadrupole-moment": [[-17.3912, 0.656, 3.649], [0.656, -27.5934, -1.8496], [3.649, -1.8496, -24.5152]], "rotational-constants": [11.3933223, 9.1787431, 5.2568417], "hash": "3362276675162939521661412837183730236634865843274817026985193588821808456005100744055156714596335107695025971915527369328001820738581377139974832970338535", "id": "MD_3362276675162939521661412"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001766338517509162687474
|
10017663385175091626874747985479786502278601278983577611737764582628089017139310505546860878376574520209184162448849956503339424371101265971045985698637607
| 2025-04-16T18:03:12
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.062366
|
[
[
-1.290723993777851,
-2.3597220707726243,
-2.06250489787965
],
[
5.251957825174139,
2.9242862077451806,
9.900631308456697
],
[
-3.219908165047736,
-1.4007621935189252,
-4.559830074191652
],
[
-3.3075636213770583,
2.52940226629018,
-2.7018256237858953
],
[
-0.35405717983824225,
-0.6185512472330068,
1.821602866819076
],
[
0.47641610859305694,
1.6330303554523498,
-3.018969621819769
],
[
-0.40276272884242686,
-0.282332899206771,
0.4464104026137587
],
[
2.846641806538192,
-2.425350470178457,
0.1744855883653606
]
] |
[] | null | null | null | null | null | null | 11.582617
| 4.440027
| null |
CO_8493314686277964132008408
|
8493314686277964132008408078803414026196075898775445686168800545137930245440483431238246261368237917873107013863238938369817957143856084253519899858599439
|
1891277027994272182203443157473072302656106826604386943780236897062057136298853703667851623408501166966541157885852095448988600144229096491881713310266079
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.189217,
-0.765681,
-0.031319
],
[
-0.069937,
0.01567,
-0.283228
],
[
0.17026,
1.117496,
0.3818
],
[
-1.192825,
-0.730484,
-0.01022
],
[
1.95307,
-0.321693,
-0.569747
],
[
1.205965,
-1.165205,
0.98396
],
[
-1.286294,
-1.413599,
-0.763309
],
[
-2.094116,
-0.027893,
-0.01992
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2168/MD_1340259022624517284832168.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.5777040820476322, -1.9590870040413797, -1.4391166865770277], "electronic-spatial-extent": 251.1892, "isotropic-polarizability": [36.9988699, 2.16208115, 31.8338653, 36.9988699, 2.16208115, 31.8338653], "mulliken-charges": [[-0.784271], [0.421345], [-0.351069], [-0.668936], [0.343283], [0.361014], [0.347384], [0.331251]], "quadrupole-moment": [[-17.6243, 0.6516, 1.9245], [0.6516, -27.9747, -1.3658], [1.9245, -1.3658, -22.0713]], "rotational-constants": [11.7474841, 9.0550504, 5.5034286], "hash": "13402590226245172848321681097689554418940863905016907332280124395034244330981711786506502564491701520824709153549104427282484084518002762944722380858772690", "id": "MD_1340259022624517284832168"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001735350883428532961380
|
10017353508834285329613804648662246196905857361358822702458434755109037465279842904983633974890790287363862016868354642614138053947525340959243281871578100
| 2025-04-16T21:57:13
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.012119
|
[
[
-1.7192562781148018,
-3.812043224201295,
0.646400311414157
],
[
2.2622492662750373,
1.0497261119706924,
8.37219823448075
],
[
-2.3820323604816203,
1.111567789821551,
-2.8682458140560216
],
[
4.8049441387841325,
-2.015330955359916,
-4.644806851824047
],
[
0.08034719685678472,
0.006069758811869381,
0.9868338297188333
],
[
0.8119858185734693,
1.6404648561174109,
-4.538980377082432
],
[
-1.7429353205987885,
1.1064938194794276,
2.3658828466560893
],
[
-2.115302409872138,
0.9130517405161106,
-0.3192821793073314
]
] |
[] | null | null | null | null | null | null | 8.735754
| 4.398529
| null |
CO_5271763960131016620309396
|
5271763960131016620309396226670922282157729384157789032863647767320887078476834597334269749843368672980499491355891515502925304495375171968861724875087968
|
5125512575462111617574008003454264388321948494609037041480603095421891565029256831036548768141396062290062851463011050945286029067788991806711644863614321
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.215827,
-0.732438,
-0.034412
],
[
-0.024098,
0.013686,
-0.261103
],
[
0.13698,
1.075951,
0.366922
],
[
-1.24137,
-0.706843,
-0.024189
],
[
2.015382,
-0.520433,
-0.613312
],
[
1.186062,
-1.128664,
1.054023
],
[
-1.256799,
-1.329229,
-0.910602
],
[
-1.8906,
-0.069072,
0.321039
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9770/MD_5635427394566030340819770.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.8458529598657957, -1.8948846808835118, -1.1660539181048726], "electronic-spatial-extent": 248.874, "isotropic-polarizability": [33.7452468, 2.33701799, 29.9772429, 33.7452468, 2.33701799, 29.9772429], "mulliken-charges": [[-0.788299], [0.41599], [-0.326999], [-0.70812], [0.352521], [0.353781], [0.337679], [0.363446]], "quadrupole-moment": [[-18.4983, -0.4032, 0.3973], [-0.4032, -28.0595, -0.749], [0.3973, -0.749, -20.8398]], "rotational-constants": [12.3479301, 8.8373898, 5.5691014], "hash": "5635427394566030340819770240029552041943487198888358326074512810854890984708447216774790579149330069956277683308910918606325032953401733125470124727308664", "id": "MD_5635427394566030340819770"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001735412095099228972997
|
10017354120950992289729970084195237256915708294917208710358021049844236795255788865810550193813976011866966149644211700046901381923829656853740280319485901
| 2025-04-16T15:44:32
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.717706
|
[
[
2.2008628280483804,
-1.7832169053833113,
-1.8996426523557248
],
[
1.993019740053581,
0.4347190283679613,
9.495938863430219
],
[
-2.223034535267009,
-0.3511215964578732,
-3.8607840487484824
],
[
2.5452550747467244,
2.2453386029050093,
-0.770981239423616
],
[
-1.0940120365288297,
-0.619543076203028,
1.232457229957728
],
[
-0.6018925006052089,
1.0990777279169834,
-2.8736025543849832
],
[
-1.1684908434168912,
-1.4339069086047125,
-1.2814130501977634
],
[
-1.6517077270307463,
0.4086530760368966,
-0.04197254827737692
]
] |
[] | null | null | null | null | null | null | 9.712567
| 3.740047
| null |
CO_1014779846535776193281191
|
10147798465357761932811911024103886966791174951866785019110132460232795688267128015399921124160808569202872124787297396891734501838367147543157525513196873
|
12886637748954057813209258813612255759343477827179783210079210085008013688532240176216054308899398590066133410819743413362911998707701890926824075980826902
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.14102,
-0.784904,
-0.029514
],
[
-0.017204,
0.047096,
-0.290589
],
[
0.139202,
1.119732,
0.37195
],
[
-1.174612,
-0.746384,
-0.029118
],
[
1.992542,
-0.340526,
-0.452852
],
[
1.266488,
-1.039208,
1.021454
],
[
-1.389705,
-1.294622,
-0.801052
],
[
-1.832941,
-0.11186,
0.339178
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9416/MD_8536625992230163279339416.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.1033879241542333, -1.3886001804641233, -0.8324751442442112], "electronic-spatial-extent": 245.4794, "isotropic-polarizability": [33.5336724, 3.23765691, 30.2206689, 33.5336724, 3.23765691, 30.2206689], "mulliken-charges": [[-0.762939], [0.43108], [-0.340947], [-0.713419], [0.319675], [0.353493], [0.357696], [0.355362]], "quadrupole-moment": [[-17.8541, 1.0786, 1.4848], [1.0786, -28.8807, -1.0906], [1.4848, -1.0906, -21.3595]], "rotational-constants": [11.6819347, 9.4944959, 5.6646305], "hash": "8536625992230163279339416167897669251726021730745737667906761182009633020497757158525076285111926231835841102260903872351451779822466478251447348212246550", "id": "MD_8536625992230163279339416"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001739449146989838665904
|
1001739449146989838665904121422093507765729715743322013724119121467460185840953482209034579840772781232871747513343766004979269204637108452234756467034968
| 2025-04-16T17:54:49
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.449598
|
[
[
0.7380144961371464,
-3.7206346763536233,
0.3021450531218754
],
[
5.289465754690415,
-0.7614172992377369,
10.068107656711852
],
[
-4.469025581451344,
-0.28317087333034335,
-4.610295800800763
],
[
-3.726707160535433,
1.910389711628199,
-6.316759860902129
],
[
-2.2616913367683633,
-0.7196851491579362,
0.7111027021051344
],
[
0.45531110088469934,
2.7847018096811804,
-4.618723827364299
],
[
2.066975327335153,
2.053920136833503,
3.038580098359281
],
[
1.9076573997077264,
-1.2641036600632425,
1.425843978769047
]
] |
[] | null | null | null | null | null | null | 11.398465
| 5.500745
| null |
CO_1199190711997072415801157
|
11991907119970724158011579832770631593674091676536016801623792814553685451495338468691433260975927444717861720999073321600079818669732930727429534561034488
|
6783071426740513353020800674019207151593343015765720193376790855984973926354334587107431340610478058941774410905213966911848709455412937637984637020240622
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.142636,
-0.750416,
-0.050225
],
[
-0.072339,
0.093515,
-0.322986
],
[
0.241917,
1.141383,
0.369616
],
[
-1.202552,
-0.817647,
0.039426
],
[
2.071975,
-0.239208,
-0.156263
],
[
1.02587,
-1.347376,
1.021353
],
[
-1.518157,
-1.531421,
-0.85626
],
[
-2.086817,
-0.170975,
-0.136282
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8335/MD_6416883862253876103938335.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.7207789111150649, -1.4942704064255394, -1.1486083369341433], "electronic-spatial-extent": 260.4748, "isotropic-polarizability": [40.4806429, 4.44728385, 36.5351148, 40.4806429, 4.44728385, 36.5351148], "mulliken-charges": [[-0.752368], [0.444503], [-0.307938], [-0.661393], [0.325977], [0.317066], [0.314431], [0.319724]], "quadrupole-moment": [[-17.8153, 1.6473, 3.7895], [1.6473, -27.6891, -1.5236], [3.7895, -1.5236, -23.0058]], "rotational-constants": [11.7887383, 8.4283906, 5.3380577], "hash": "6416883862253876103938335520597841472489109422125691794785753718365853062023514944765128978162883136591980348141124992635569490462093964786419226876695226", "id": "MD_6416883862253876103938335"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001727222776283148639166
|
10017272227762831486391662638018663559662868174103102983592729379189932363622135195728642561481133682250889716086430727765266232360272332889635142200291430
| 2025-04-16T16:07:30
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.156689
|
[
[
2.06580902326687,
-7.296332276658156,
0.02642446703341777
],
[
4.430001883449518,
2.514558975997232,
8.545122134448167
],
[
-5.624434134933403,
1.8646682884425674,
-2.8300533024639534
],
[
-3.32437498872152,
1.8637228421836078,
-1.4123653789072161
],
[
0.1604217024533029,
0.7847441519345157,
-0.22044144478794359
],
[
-2.0270097311974977,
1.4008386581434806,
-3.855855962831283
],
[
0.820512832630124,
0.3599318947221103,
2.0882838121917056
],
[
3.499073413052606,
-1.492132483343283,
-2.3411143246828945
]
] |
[] | null | null | null | null | null | null | 9.948218
| 5.038515
| null |
CO_7187578962098093003182879
|
7187578962098093003182879984845418973813369545128302297499990339099502742905622602515642608971306132757253323814143177710312325201438240993663019042308533
|
11374937456311849665444502858735029702236197738959477157443350351213241929106453303784142456328928677667104907632585329341771167030468579041016214923205914
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.174191,
-0.666834,
-0.025312
],
[
-0.079623,
-0.009345,
-0.24877
],
[
0.248264,
1.062914,
0.355298
],
[
-1.252557,
-0.772831,
-0.052084
],
[
1.968099,
-0.205878,
-0.39825
],
[
1.476149,
-1.033249,
1.02687
],
[
-1.647285,
-1.135873,
-0.985629
],
[
-2.124481,
-0.214623,
0.502628
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9578/MD_1053569369971868458499578.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.7907741910886306, -1.1826004803904124, -0.6977355387235341], "electronic-spatial-extent": 253.214, "isotropic-polarizability": [38.4349868, 3.19252759, 29.9129673, 38.4349868, 3.19252759, 29.9129673], "mulliken-charges": [[-0.773734], [0.461383], [-0.328555], [-0.706201], [0.343698], [0.328978], [0.343242], [0.331188]], "quadrupole-moment": [[-15.6728, 1.1723, 2.0321], [1.1723, -29.7734, -1.1736], [2.0321, -1.1736, -21.0436]], "rotational-constants": [13.6987221, 8.1390867, 5.4990764], "hash": "10535693699718684584995780425506246112635967528416021693020566583960685253876997110151297031129717341897063891504508764383291508055188188036564314880646852", "id": "MD_1053569369971868458499578"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001789600646845804280401
|
10017896006468458042804017467667185691858606766446969604779569043567499771255075935573346668646192516518925136380109755198118475845089384907379864912917760
| 2025-04-16T16:08:23
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.939232
|
[
[
-5.861231656019534,
-6.935654299059333,
2.250274350711286
],
[
1.4488807595444293,
4.664440056920421,
8.458365895932968
],
[
-2.047255064666908,
-3.1702709509005174,
-4.367546174608871
],
[
-0.7730821911152452,
8.313235421462256,
2.779078754429171
],
[
4.745485514124775,
3.6528525662078795,
-1.4873625203047038
],
[
-0.59261595839286,
1.2632966420284277,
-3.09224643771995
],
[
-1.082541057293687,
-6.325775384665089,
-4.808892017120113
],
[
4.1623596538190295,
-1.4621240519940444,
0.26832809725813905
]
] |
[] | null | null | null | null | null | null | 9.767303
| 6.96207
| null |
CO_8438532532388003997314836
|
8438532532388003997314836844527958412370277800979154369923153847876156613557125676409994718892528229786289515741279063443218701115639454190083677077097831
|
10467793390593471157348082226674709061281005193235863206543840073394001131413648780340535739508490669014239314997157993617056004127766780389586448784717791
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.271649,
-0.259228,
-0.079669
],
[
0.012501,
0.390681,
-0.285929
],
[
0.099866,
1.58594,
0.273286
],
[
-1.177631,
-0.365059,
-0.01425
],
[
2.056206,
0.154558,
-0.280666
],
[
1.346008,
-0.731022,
0.916496
],
[
-1.41322,
-1.038127,
-0.555064
],
[
-2.169012,
0.250614,
0.005238
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8543/MD_7838346641608749318768543.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-1.0658530640774724, -2.5626511450575706, -0.7862569300765067], "electronic-spatial-extent": 266.1361, "isotropic-polarizability": [37.0738072, 0.863077134, 31.6432748, 37.0738072, 0.863077134, 31.6432748], "mulliken-charges": [[-0.779074], [0.481672], [-0.384532], [-0.744399], [0.373438], [0.343532], [0.37406], [0.335302]], "quadrupole-moment": [[-15.3569, 0.9013, 2.7393], [0.9013, -29.6336, -1.5315], [2.7393, -1.5315, -23.0991]], "rotational-constants": [11.8361924, 8.6746966, 5.2741055], "hash": "7838346641608749318768543068302980191057832463540019388549028886522362393867995415061520591816837015350206583349653150441443053839378739487029995039494081", "id": "MD_7838346641608749318768543"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001798816782029248581486
|
10017988167820292485814860131663821444041727296538755161489340200454830600343588064617093991667875668562498074021419178226494263881851376982829471379406132
| 2025-04-16T20:26:29
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.941335
|
[
[
1.2999291107289308,
-6.318124294222875,
0.39017383371096237
],
[
5.890866094622041,
3.817920458766806,
6.628815490413064
],
[
-5.4832561153632895,
-0.1577016804086,
-2.9616262441887096
],
[
5.391450126302982,
-0.858409101651874,
-0.736965537242525
],
[
-1.8919595773832663,
0.5636392081212619,
0.3891880211236401
],
[
0.09372362105688625,
0.8573397281937363,
-3.1846750966785353
],
[
-0.7237309865455492,
-1.7586007470164093,
-1.936200764736721
],
[
-4.5770222219966605,
3.853936479640028,
1.4112902461767518
]
] |
[] | null | null | null | null | null | null | 9.655051
| 5.254154
| null |
CO_8832630540416184472327730
|
883263054041618447232773042233326984486988404262738468584396182800847602936362931542716391541885974165464791666435055474335168636907137739345300527389480
|
7255430507062006567315333280169015866763557724312214030539062666133485125675227151708460625461190926062938481052566491906058006725083574422368466545754652
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.183958,
-0.670461,
-0.056294
],
[
-0.078257,
-0.028522,
-0.21025
],
[
0.223691,
1.087517,
0.363299
],
[
-1.258213,
-0.765291,
-0.039994
],
[
2.117479,
-0.462687,
-0.458493
],
[
1.233597,
-1.018373,
0.983263
],
[
-1.493153,
-1.226038,
-0.853401
],
[
-1.85788,
-0.097096,
0.149697
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2296/MD_2551336898706306412082296.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.2610944564471442, -1.7955511908090382, -1.3001932186157639], "electronic-spatial-extent": 248.926, "isotropic-polarizability": [33.294565, 3.40680196, 28.8892622, 33.294565, 3.40680196, 28.8892622], "mulliken-charges": [[-0.791841], [0.440354], [-0.343277], [-0.731867], [0.356384], [0.339326], [0.3636], [0.36732]], "quadrupole-moment": [[-16.5209, 0.0962, 1.9902], [0.0962, -28.801, -0.6768], [1.9902, -0.6768, -21.5863]], "rotational-constants": [13.3212102, 8.5013757, 5.4996806], "hash": "2551336898706306412082296616146565564374804721456668250424733068272971484154276498338515805399285845119339300074269468291710361063324339711552994709763161", "id": "MD_2551336898706306412082296"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001711059251571154919399
|
10017110592515711549193997933638045430189129764698588363288023792397240190298738568073884795946147479776910026275924348579583304880358570366109874696063504
| 2025-04-16T17:08:25
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.907049
|
[
[
-3.5284500213743333,
0.3421783721314469,
-1.6980298628889092
],
[
-2.252640794572773,
-3.091413194427218,
2.285181557395345
],
[
0.5272101137248044,
1.5821741296106413,
-0.7646607979993008
],
[
5.640418841010651,
-2.2826667094272897,
-0.5395053373896683
],
[
3.58864038215166,
2.351832998970328,
0.1387531602321674
],
[
-0.5805910605728426,
-1.9452396341214344,
0.8355837684462097
],
[
0.0578411433107461,
0.3889833098456614,
0.3711828389011185
],
[
-3.4524286550999856,
2.6541506759957896,
-0.6285053781190371
]
] |
[] | null | null | null | null | null | null | 6.108679
| 3.469812
| null |
CO_6893005522829692815385054
|
6893005522829692815385054345902037945031641546792319762193291833337744354543538088300339449426679491242928069335148596030168553169555551937427071814855986
|
10860871193747660455603509051316233724485012270492944417629020497480947655114238222626113345592314895131426634711413803821103920287865534769620096964945012
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.17563,
-0.619377,
-0.044586
],
[
0.03979,
0.174311,
-0.080265
],
[
-0.010285,
1.355145,
0.021939
],
[
-1.197766,
-0.621183,
0.098596
],
[
1.990106,
-0.16421,
0.002647
],
[
1.210017,
-1.487084,
0.377058
],
[
-1.218422,
-1.472223,
-0.470066
],
[
-1.974033,
-0.121067,
-0.044911
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0223/MD_3513995638843509364660223.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.5761995907785376, -3.2156097653966396, -0.5334601225122639], "electronic-spatial-extent": 248.6133, "isotropic-polarizability": [31.1450571, -0.0496358963, 32.1089113, 31.1450571, -0.0496358963, 32.1089113], "mulliken-charges": [[-0.819515], [0.561891], [-0.35379], [-0.82548], [0.372855], [0.370555], [0.32754], [0.365943]], "quadrupole-moment": [[-17.1145, -0.6412, 2.8044], [-0.6412, -24.8066, 0.2121], [2.8044, 0.2121, -24.9153]], "rotational-constants": [11.134454, 9.9149493, 5.308942], "hash": "3513995638843509364660223516350465090157826203624405751181119275423966216756555066695174393555495179615621978671413326687433230576024051290852050743561481", "id": "MD_3513995638843509364660223"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001721583034372455465012
|
1001721583034372455465012647935929719190969702832505174779284623882266677442947944174602665969513471258356673811196292656538141628697265930142754696686848
| 2025-04-16T17:06:23
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.022969
|
[
[
3.835506191128873,
2.897022686724629,
-0.6629085456303389
],
[
-0.6496854620559425,
-0.048219816089895014,
-0.5041853142927448
],
[
0.31371594544747594,
1.8064517125670074,
0.131139247949707
],
[
2.660175800447125,
-0.8758107429877751,
0.4583120931436388
],
[
-4.300651146667702,
-3.9480532738773775,
0.7577721940755165
],
[
1.4853430726009156,
0.03560531276540533,
0.14029973054025283
],
[
-0.7679751563793159,
-0.9231579264759874,
-0.3539151520688935
],
[
-2.576429244521428,
1.0561620473739928,
0.033485694860787694
]
] |
[] | null | null | null | null | null | null | 5.887015
| 2.720999
| null |
CO_1049628442877054667259105
|
10496284428770546672591055835273034915612723169510522386722985891384414511241489769747988774919025364689878084650882517205122831693575574253868648574128634
|
9311821372970705589113285797714403295744879103170919034294618110084252817316005786799827741866630231779919756808053170227924060904229062183562671578197990
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.122585,
-0.63584,
-0.059002
],
[
0.015228,
0.138823,
0.012959
],
[
0.005095,
1.334995,
-0.003449
],
[
-1.146758,
-0.578308,
0.037142
],
[
2.153298,
0.137932,
-0.113438
],
[
0.965479,
-1.508661,
0.429175
],
[
-1.109331,
-1.503534,
-0.29283
],
[
-1.928411,
-0.043978,
0.153231
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2185/MD_2751503259973759321022185.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.10103454972930381, -3.5411863101441168, 0.38679116996670315], "electronic-spatial-extent": 238.8867, "isotropic-polarizability": [34.7955584, 1.86039925, 32.6785387, 34.7955584, 1.86039925, 32.6785387], "mulliken-charges": [[-0.785298], [0.620805], [-0.402766], [-0.84427], [0.334368], [0.340028], [0.357278], [0.379856]], "quadrupole-moment": [[-16.8826, 1.0812, 0.8006], [1.0812, -24.6834, -0.4798], [0.8006, -0.4798, -25.2225]], "rotational-constants": [11.5228357, 10.7426385, 5.6015854], "hash": "2751503259973759321022185597292272725177569588365952426689583163609041491349675872489170564190132137418262495922611979628672677472419604050822611397074700", "id": "MD_2751503259973759321022185"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001914052173942089249400
|
10019140521739420892494005702719232124389967686999056468221163177097719765326382912439042664280069223474452769470863621508370290005919774439361469768683227
| 2025-04-16T18:09:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.903196
|
[
[
-2.4048261719557096,
-8.492115951677977,
2.2525743058306418
],
[
0.2587263618476145,
4.270311248627219,
1.6310917432494365
],
[
-0.22897540082463544,
-0.346519732180337,
-0.5560750209846959
],
[
-4.408781124651803,
13.53951187999938,
5.954099665181348
],
[
3.571678810928028,
2.307584406838168,
0.6893594436099714
],
[
0.20341389904292298,
4.325531203120158,
-3.4502290758697574
],
[
0.2366218118580837,
-13.11854126311735,
-6.50217958204644
],
[
2.7721417623334252,
-2.485761791609257,
-0.018641478970501675
]
] |
[] | null | null | null | null | null | null | 15.433957
| 7.253371
| null |
CO_2612286884845292638383519
|
2612286884845292638383519831483693099047628687508752074197361321799699115276660593250081935358006866160720761747973417144420614744290611405804435535707929
|
8607560120546370904053172603838573563809318143545988119254527465935652877215283108533625441229703650534734547136942638963944629182987989488432695227742919
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.118851,
-0.594291,
-0.097091
],
[
-0.014274,
0.105448,
-0.032072
],
[
0.046382,
1.334561,
0.029771
],
[
-1.156544,
-0.574997,
0.058709
],
[
1.922961,
-0.12416,
-0.022466
],
[
1.111869,
-1.732991,
0.798912
],
[
-1.042538,
-1.311698,
-0.315964
],
[
-2.049702,
0.072636,
-0.027287
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6662/MD_9176375622107328731486662.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.4124113082378059, -3.409205169915868, 0.27202064662074577], "electronic-spatial-extent": 239.5333, "isotropic-polarizability": [32.815282, -4.20480108, 39.5591281, 32.815282, -4.20480108, 39.5591281], "mulliken-charges": [[-0.706066], [0.56216], [-0.41427], [-0.781355], [0.372809], [0.238675], [0.369365], [0.358682]], "quadrupole-moment": [[-16.9848, -0.571, 2.5032], [-0.571, -25.7687, -1.1848], [2.5032, -1.1848, -24.5902]], "rotational-constants": [11.5551229, 10.6281729, 5.6500372], "hash": "9176375622107328731486662928412440637706674338280441980761333306352825817935412192321268187227598493714054420217000910890189665925900824810445432622706397", "id": "MD_9176375622107328731486662"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001964012541492890374391
|
10019640125414928903743914967147080743329297478876392645843556304778083969505081785819697998420489765087753362125005138783915186595858398478461370911251432
| 2025-04-16T17:35:49
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.738713
|
[
[
-0.5304923847304266,
1.556997830587869,
-15.584652828923625
],
[
0.9035441075016426,
-1.6665848016265405,
9.380839857398056
],
[
-2.998802861279962,
0.8430127669493153,
-3.4041566456046275
],
[
-0.2469653621131501,
3.0531608275406095,
-3.2871613477367374
],
[
-0.6005511557958456,
-1.5921436356969016,
1.6989037296203762
],
[
1.7456936006668062,
-1.4578879015092698,
9.90328946974596
],
[
0.4339793732505421,
0.73194016076066,
1.5294809015849313
],
[
1.2935947339224676,
-1.4684951955836663,
-0.2365431360843315
]
] |
[] | null | null | null | null | null | null | 15.671218
| 6.329535
| null |
CO_1271228344216934075341572
|
12712283442169340753415720648634486355406671454448300145160668785671391234050251950215864049929914343378880109340329263379426514118681867215326200374223698
|
2512572940030361435984894186116330721850545665223533819419820580249595398593273633786776478786417204071387441236778495610912416806254483151664999563202786
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.157017,
-0.766251,
-0.009886
],
[
-0.012598,
0.06806,
-0.285594
],
[
0.198328,
1.104782,
0.371572
],
[
-1.240613,
-0.783878,
-0.010506
],
[
1.888508,
-0.196854,
-0.534702
],
[
1.360653,
-0.949374,
0.814113
],
[
-1.478348,
-1.36366,
-0.869644
],
[
-2.037056,
-0.075017,
0.121111
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8463/MD_9113977196156121870108463.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.2569428742088808, -0.7175532597920851, -1.3537743740945023], "electronic-spatial-extent": 252.8959, "isotropic-polarizability": [36.2984773, 4.89887394, 30.826938, 36.2984773, 4.89887394, 30.826938], "mulliken-charges": [[-0.78137], [0.406392], [-0.296015], [-0.696423], [0.309634], [0.387187], [0.340098], [0.330496]], "quadrupole-moment": [[-17.8899, 1.2383, 2.2214], [1.2383, -28.7393, -0.7278], [2.2214, -0.7278, -21.9662]], "rotational-constants": [12.2367819, 8.6646317, 5.4391899], "hash": "9113977196156121870108463493354466367296799140103628832988426095856247096528942253399549442988028444039009659738099296021893028836509828293240887491815828", "id": "MD_9113977196156121870108463"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001926700394784794686518
|
10019267003947847946865185290295928905285751159945570911926860667987942920996971895588260623959297111299384125191283321311562677191739348963746050696788863
| 2025-04-16T18:28:24
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.229347
|
[
[
1.7642523415196822,
-2.15343856287072,
-4.185906181617423
],
[
5.225722077153579,
1.6322862266144622,
7.325048059902439
],
[
-3.949614499476652,
-1.996735344879732,
-3.5451758738091557
],
[
-2.6610364517054843,
2.4806236979404215,
-2.042822430436051
],
[
-1.9935912964099571,
0.3701069862616132,
0.7236360099742288
],
[
-1.047088313822872,
0.29689393373362355,
0.3132042443856406
],
[
2.1565558718618347,
0.5867074077840712,
2.3876791727319793
],
[
0.5048002708798706,
-1.2164443445837387,
-0.9756630011316589
]
] |
[] | null | null | null | null | null | null | 9.144882
| 4.026214
| null |
CO_1158752451954629535837597
|
11587524519546295358375975153006284847973155900313350025209700043650894247566965280298029913030263771782367314473597974119878725568363095381996238738613150
|
9346545418272833203069260562873527891125047665266436711789992574193036748726937622591945617387453547729630318483329545695986169659909341995585305309528035
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.178314,
-0.74502,
-0.005973
],
[
-0.061281,
0.025163,
-0.235118
],
[
0.183297,
1.144016,
0.354409
],
[
-1.215665,
-0.795702,
-0.064531
],
[
2.057486,
-0.602257,
-0.570243
],
[
1.470085,
-1.054199,
0.904693
],
[
-1.81004,
-1.068738,
-0.967994
],
[
-1.839377,
-0.121441,
0.474957
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0830/MD_9995646249756294778790830.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.3835641638919247, -1.312244345881097, -1.1126019698548661], "electronic-spatial-extent": 258.4856, "isotropic-polarizability": [36.8371708, 3.36850382, 30.4786232, 36.8371708, 3.36850382, 30.4786232], "mulliken-charges": [[-0.821361], [0.45516], [-0.315311], [-0.691865], [0.330883], [0.364974], [0.341402], [0.336118]], "quadrupole-moment": [[-15.8534, -0.4064, 1.6649], [-0.4064, -29.837, -0.6219], [1.6649, -0.6219, -20.9766]], "rotational-constants": [11.7466936, 8.6038795, 5.3059101], "hash": "999564624975629477879083084725353627584368455553271152154354089180862213359268856749814696817698193941081759506354529477105330999671157813222045903795375", "id": "MD_9995646249756294778790830"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001979159576498878256742
|
10019791595764988782567425237875467659937000371055307028208116688328922334277393282993260371622336270067779279787255552463740276583189393500136264920604541
| 2025-04-16T16:56:48
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.431972
|
[
[
-1.4936729858465954,
6.099686870516415,
-3.635575469136049
],
[
-4.201219623936133,
0.7350255880656786,
0.3629977302168024
],
[
0.6524378800074846,
1.7223379001863186,
-0.20918057614858626
],
[
0.34541580308823777,
2.2069363920937515,
0.1628836885289284
],
[
3.458141596137955,
2.1544201588479464,
-0.29937823698951604
],
[
0.16321762347974322,
-10.11579052350141,
3.9196674146621104
],
[
-0.5011940922279314,
-1.5558992493915016,
-0.9239894728402662
],
[
1.5768738507193132,
-1.2467170853951253,
0.6225749731286504
]
] |
[] | null | null | null | null | null | null | 10.849869
| 4.31843
| null |
CO_1246414710862090679210293
|
12464147108620906792102932523008179955489283503308767666995615628011461210900124385817844446182936397636073810659503642571344349273289561859830504100496052
|
2332837873410244572879442064565206334068431187711955989048179656560230098052916945422524142419474547855947567280128594526101518580683864984595853752040415
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.136308,
-0.608106,
-0.052796
],
[
0.052072,
0.127218,
0.002659
],
[
0.014102,
1.321972,
0.001425
],
[
-1.19837,
-0.578606,
0.085036
],
[
1.958963,
-0.172122,
-0.146436
],
[
1.165929,
-1.406126,
0.272984
],
[
-1.132454,
-1.403717,
-0.434362
],
[
-1.982215,
0.059038,
-0.233557
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2799/MD_9094820143979208714652799.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.9648299926289301, -3.5062806090028724, -0.902578082505147], "electronic-spatial-extent": 238.7858, "isotropic-polarizability": [30.8321875, -0.69235801, 30.0876343, 30.8321875, -0.69235801, 30.0876343], "mulliken-charges": [[-0.821651], [0.577021], [-0.389067], [-0.805373], [0.378747], [0.382476], [0.328406], [0.349441]], "quadrupole-moment": [[-17.2314, -1.5259, 2.5481], [-1.5259, -25.0517, 0.3721], [2.5481, 0.3721, -24.7182]], "rotational-constants": [11.9441958, 10.2719957, 5.5772768], "hash": "909482014397920871465279969722331199500027358241076754414941298194877405168423945833669289678882553163911016357313518008658745185784970855826953007662396", "id": "MD_9094820143979208714652799"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001949242893453052481589
|
10019492428934530524815899040664334825376318674860737134410818857362277767088918920670537835700102554208177382842479880378260406230412740001315206123865701
| 2025-04-16T21:51:00
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.802358
|
[
[
3.9734978932840974,
-0.7448788288418385,
-4.283664584315937
],
[
7.992653600647858,
4.894931431918905,
9.727692341821497
],
[
-3.8330700703566447,
-1.419544260440694,
-4.431589899949528
],
[
-3.60000949425752,
1.0094561999970466,
-0.13069413847415218
],
[
-4.0023261880270535,
-1.5941922911389197,
-0.0340797740857282
],
[
-1.5850079487058761,
-0.02766703003795878,
0.42616913148822166
],
[
-0.1899070684622754,
-0.9160118522259435,
-0.5229536000985883
],
[
1.2441692758774132,
-1.2020933692305973,
-0.7508794763857845
]
] |
[] | null | null | null | null | null | null | 13.508178
| 4.759466
| null |
CO_2539624968514170990516054
|
253962496851417099051605457518529759332686469066714285863337935753572598012281302998713191163964897196528655446098589543221799957400718001760040226206201
|
4147595177991588388170061559225555352619282962933142432040839048840249780167445965274393132283935287164691046563449876136659023799097615013140687440726992
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.189,
-0.752242,
-0.041138
],
[
-0.096508,
-0.024767,
-0.29643
],
[
0.172147,
1.087833,
0.388944
],
[
-1.192345,
-0.699035,
-0.046128
],
[
2.14104,
-0.127872,
-0.23367
],
[
1.423225,
-1.011246,
0.904973
],
[
-1.513747,
-1.38566,
-0.682731
],
[
-1.953475,
-0.049107,
0.305445
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1036/MD_6113512245062927350181036.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-2.1493143278346847, -1.8979390183768396, -0.5644866837811047], "electronic-spatial-extent": 249.1876, "isotropic-polarizability": [37.5396665, 4.54549154, 30.6514493, 37.5396665, 4.54549154, 30.6514493], "mulliken-charges": [[-0.790298], [0.504109], [-0.398518], [-0.698386], [0.301014], [0.359136], [0.364811], [0.358132]], "quadrupole-moment": [[-15.8366, 2.4712, 2.5342], [2.4712, -28.2765, -1.2558], [2.5342, -1.2558, -22.703]], "rotational-constants": [12.5546198, 8.8997157, 5.5430822], "hash": "6113512245062927350181036328030478722588448357938871189033252466997261769314363093237635938216692916518474809890274177732397443726843273599964747117855674", "id": "MD_6113512245062927350181036"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1001959397129533617623422
|
10019593971295336176234229891321477645795844987181432576231298839356094052034063465438854400096011405072611789776519196299024283343563559152928556221850282
| 2025-04-16T15:44:34
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.783488
|
[
[
2.7790309833221016,
-3.8352645588015126,
-4.671479070411672
],
[
2.8333260089637466,
2.8910031672793974,
8.070787334314339
],
[
-3.9228220046571267,
1.4033477468392088,
-3.0351347165338276
],
[
2.0898438036611955,
-3.2149162129141975,
-4.433797912399949
],
[
-0.35481910071385403,
-0.4692596985060692,
0.7395352011418349
],
[
0.03772071405992644,
-0.06550514069362132,
0.6376302766341343
],
[
-0.08266345277370848,
1.2562415848499793,
2.0096127692703623
],
[
-3.379616849018132,
2.034353163368889,
0.6828461179847777
]
] |
[] | null | null | null | null | null | null | 9.029022
| 4.332472
| null |
CO_9284568695246974143983643
|
9284568695246974143983643306294987985880408785009470652205227292928049227779636361178996750556060237473829708967179527792839361452271853494012685474604487
|
8025265621303105690218194587357659140220480543567515118422086215771281442675868713149226893529681023741564207501084695507673945201632372411747761717029647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.110531,
-0.719996,
-0.044822
],
[
-0.053614,
0.003642,
-0.244858
],
[
0.201643,
1.08091,
0.372189
],
[
-1.172454,
-0.735795,
-0.03667
],
[
1.88217,
-0.160608,
-0.42352
],
[
1.225382,
-0.883341,
0.926054
],
[
-1.311223,
-1.448976,
-0.825661
],
[
-1.921423,
-0.220056,
0.209001
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4499/MD_4767182350266305319874499.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.6437420837251862, -1.7076335612434232, -0.9725296596599141], "electronic-spatial-extent": 236.1318, "isotropic-polarizability": [31.4994021, 4.98437636, 29.476031, 31.4994021, 4.98437636, 29.476031], "mulliken-charges": [[-0.762002], [0.433287], [-0.368393], [-0.708292], [0.327515], [0.36299], [0.348576], [0.366319]], "quadrupole-moment": [[-17.5836, 2.1631, 1.7607], [2.1631, -28.4454, -0.8315], [1.7607, -0.8315, -21.6818]], "rotational-constants": [13.3214088, 9.4903253, 5.9096719], "hash": "4767182350266305319874499667583473538625387331500315528366196092904916107956494001235144705003284160025700472622359205832463213292755596924364153532021275", "id": "MD_4767182350266305319874499"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002033066570427659141204
|
10020330665704276591412045944375315032222942979686364200554535980546264121173216557080447866077178436945310696615440218193376919027364374309829053218438461
| 2025-04-16T21:23:51
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.887463
|
[
[
-0.19104190222105769,
-4.745565989671129,
1.1669599054194075
],
[
2.185655366624901,
-4.729538397583877,
0.12707870384883044
],
[
-0.16278171855549664,
6.148492281188983,
0.14095762455945898
],
[
-5.03201234629328,
-2.947678572164678,
-1.6701941684470891
],
[
2.881740560449197,
2.761772552463259,
-0.4592013350753359
],
[
-2.031273598180346,
1.7703678659777216,
-1.2110271833174178
],
[
-0.7380365047849674,
3.8148497381750515,
3.1330138582629115
],
[
3.0877501429610503,
-2.072699478385331,
-1.2275874052507652
]
] |
[] | null | null | null | null | null | null | 6.152262
| 4.775055
| null |
CO_8888578236421548684530509
|
8888578236421548684530509593859396423710316494659711109682245048743931916696935673570117680449145516186190267947227054211489574555845410206080162732308381
|
7591520503343650782558331742789916675501906633537839849415505184976069953372496583209655979930866747498110712310134582253169448151263759991633438815441382
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.083802,
-0.633265,
-0.057527
],
[
-0.040023,
0.179185,
0.013079
],
[
0.061283,
1.325345,
-0.012311
],
[
-1.129034,
-0.576995,
0.057768
],
[
1.937555,
-0.232153,
-0.031651
],
[
1.315434,
-1.522966,
0.514032
],
[
-1.073071,
-1.507222,
-0.678462
],
[
-2.089809,
-0.022186,
0.245638
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4194/MD_2631400122931920596684194.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.3431579594845334, -3.174765193299952, 0.18627218412424065], "electronic-spatial-extent": 238.4846, "isotropic-polarizability": [32.9147455, -1.19337794, 34.4369187, 32.9147455, -1.19337794, 34.4369187], "mulliken-charges": [[-0.839499], [0.589229], [-0.349125], [-0.767829], [0.364945], [0.32735], [0.337184], [0.337745]], "quadrupole-moment": [[-16.5227, -1.0003, 1.8558], [-1.0003, -25.1952, 0.5097], [1.8558, 0.5097, -24.2368]], "rotational-constants": [11.4475068, 10.9014932, 5.6931751], "hash": "2631400122931920596684194287467162571619985859528483040866899204274213581432047734189507426886714745754714773588798829815726631835646449453447503135943673", "id": "MD_2631400122931920596684194"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002075274983064048823356
|
10020752749830640488233560920799823628308270863264542701716647899737777313489056446486303728423893982099865298361584965493956077473195477020276360685487532
| 2025-04-17T18:06:06
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.858982
|
[
[
4.845322191380131,
-4.113294715937228,
-2.045241633345819
],
[
1.7709485754633314,
1.8331812667675311,
10.666052947468048
],
[
-3.232614045398342,
0.04425537984597457,
-4.182087629798427
],
[
2.417803920813393,
-0.4690583810849974,
-4.512132500688834
],
[
-2.2515290493253732,
0.6071744732380695,
-0.979782166397292
],
[
-2.6095138986243773,
0.5253812362285494,
-0.8400399539871183
],
[
-0.5928013863929583,
1.3404743364886351,
2.3119162538033033
],
[
-0.3476163593378789,
0.23188645587554058,
-0.41868536847593557
]
] |
[] | null | null | null | null | null | null | 10.96638
| 4.589912
| null |
CO_5620192548228180048658213
|
5620192548228180048658213022427158195090470007824971446423341586659367048781365706807794228816268498556387857442215408442850935422854452295282756964554542
|
986744461433847062850577281017773678232663665124299813382260353731379370730334300602897086703304576931660128765366169439821425251380486971134448877818196
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.125893,
-0.740619,
-0.039084
],
[
-0.023943,
0.044048,
-0.306946
],
[
0.189248,
1.110051,
0.3812
],
[
-1.219868,
-0.755761,
-0.006523
],
[
2.105971,
-0.43957,
-0.292196
],
[
1.447162,
-1.055606,
0.913021
],
[
-1.294684,
-1.43891,
-0.850618
],
[
-2.030353,
-0.193854,
0.190057
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1851/MD_1451136199126511703171851.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.8711887425971583, -1.6984601148870193, -0.9464350100399055], "electronic-spatial-extent": 251.1477, "isotropic-polarizability": [36.7392264, 3.89462628, 31.5357601, 36.7392264, 3.89462628, 31.5357601], "mulliken-charges": [[-0.800549], [0.456232], [-0.339343], [-0.695315], [0.325955], [0.359382], [0.336231], [0.357408]], "quadrupole-moment": [[-15.8843, 0.2418, 2.3529], [0.2418, -28.3768, -0.7993], [2.3529, -0.7993, -22.4094]], "rotational-constants": [12.1488271, 8.8992855, 5.5219655], "hash": "1451136199126511703171851705795298343605701083750448729993518506410840304325305644156487961187178692844483923311804631104783813169042442244041776534387435", "id": "MD_1451136199126511703171851"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002092888068106620651853
|
1002092888068106620651853584860668629934877660152013235897404812551441693367738865652452726931630141823632849030204055411849901804002636691587652853827056
| 2025-04-16T18:43:44
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.767599
|
[
[
3.7033383474259858,
1.0866958580568433,
-1.6701561675341459
],
[
4.2340699476462795,
4.646110092876318,
5.2562221549556565
],
[
-1.2637901910980183,
-2.569400669711269,
-2.706582371351367
],
[
3.847200907809503,
-6.411012255149534,
-0.6354247324432815
],
[
-3.5444529308658987,
-1.9380948968453233,
0.3473648025501692
],
[
-0.7218106291790293,
0.07199681762551466,
-0.3427286397490431
],
[
0.9874772741351476,
-0.36245152494307964,
0.2904444743247698
],
[
-7.2420327772960436,
5.476156526668456,
-0.539139520752758
]
] |
[] | null | null | null | null | null | null | 9.095383
| 4.860844
| null |
CO_2243805093651798703294764
|
2243805093651798703294764398298913581246856822301176336856444241207426166566976796315930918509766143110301388259455008042068800691651216417812881587330696
|
6591834826907449712854208243618167607785963902667326489348918525548873695602500803551777227545225579703091566132971191028255680998428447199448708920739743
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.118124,
-0.322592,
-0.047485
],
[
-0.061132,
0.425373,
-0.126941
],
[
0.047623,
1.647938,
0.228542
],
[
-1.182494,
-0.250451,
0.013205
],
[
2.044292,
0.328918,
-0.127588
],
[
1.273625,
-0.96148,
0.728526
],
[
-1.343886,
-1.080085,
-0.550771
],
[
-1.921272,
0.212179,
-0.127268
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6862/MD_1014538153173895145726862.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.7337851256894492, -3.2912077116640823, -0.6248963093815927], "electronic-spatial-extent": 256.5653, "isotropic-polarizability": [33.1849713, 2.28813066, 32.7747569, 33.1849713, 2.28813066, 32.7747569], "mulliken-charges": [[-0.782427], [0.53073], [-0.412867], [-0.754138], [0.333508], [0.356985], [0.346937], [0.381272]], "quadrupole-moment": [[-16.147, 0.955, 3.3861], [0.955, -28.9185, -1.578], [3.3861, -1.578, -23.8407]], "rotational-constants": [11.5052541, 10.1022457, 5.5341312], "hash": "101453815317389514572686259884815048232460770305019119038850268307069124759789804018649206834787214210637193256566445372495118761299526345556296008863361", "id": "MD_1014538153173895145726862"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002072340797317053215261
|
1002072340797317053215261077732323452159599741055216086870613756422996047101883446296240121938070364725986858118486693286258705118335196619431881554911754
| 2025-04-16T21:44:51
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.414411
|
[
[
-15.598845424287774,
-10.196190685094772,
-4.351387867608627
],
[
-0.35729959873624473,
2.194439953851964,
0.13588601963275537
],
[
-0.21821065235858597,
-3.314278213001249,
0.07889868844448066
],
[
4.141812781305644,
-3.847901122195897,
-1.4932106499761342
],
[
15.483746726788056,
7.159274759327609,
7.392001297631769
],
[
-1.1287664682300016,
3.287207061960833,
-3.047290329266837
],
[
-0.6827579291272711,
3.6576188782791803,
1.9777155537082536
],
[
-1.6396794353538218,
1.0598293668723315,
-0.6926127639877356
]
] |
[] | null | null | null | null | null | null | 19.136898
| 7.50415
| null |
CO_1081091980217030455680572
|
10810919802170304556805721815386382395218535053617531611655822962586814856724982117050001156576492621374677714194582620153208807530016115875449852853846302
|
5980920883284892995241124082850980990528885848421579217513904811027586090224380602125536895810470125623107924457564824774570210544011159233530019971054835
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.168307,
-0.627838,
-0.116249
],
[
0.001827,
0.150255,
0.008343
],
[
0.039074,
1.399558,
0.001415
],
[
-1.213638,
-0.600656,
0.095549
],
[
1.856131,
-0.415088,
0.252801
],
[
1.160818,
-1.657171,
0.573115
],
[
-1.098935,
-1.6035,
-0.461686
],
[
-1.979026,
-0.082273,
-0.197399
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8363/MD_7388703971363406416418363.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.09048889688127494, -3.6544495081717203, 0.25788619322369927], "electronic-spatial-extent": 255.1143, "isotropic-polarizability": [31.1949299, -1.43371748, 39.3182893, 31.1949299, -1.43371748, 39.3182893], "mulliken-charges": [[-0.761507], [0.545772], [-0.383654], [-0.760263], [0.401048], [0.27003], [0.321147], [0.367427]], "quadrupole-moment": [[-18.4874, -0.924, 4.6102], [-0.924, -25.1328, -0.3837], [4.6102, -0.3837, -24.8489]], "rotational-constants": [10.427895, 9.9629314, 5.191659], "hash": "7388703971363406416418363485811822884798835358569070724940157952757236150168643677810273499012669981514458005814058214356679632601347813580913562350720417", "id": "MD_7388703971363406416418363"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002043685365191719090255
|
1002043685365191719090255788226405084212137822289869472998429925643382412607916772752236644937815920596855177404679545989703440052144531751389388754805009
| 2025-04-16T21:57:13
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.100287
|
[
[
3.0574398126133153,
7.566188689387987,
-2.0441944742238
],
[
-1.4873336725209945,
4.439844736966659,
-2.2904708319627636
],
[
0.3091003000540145,
-4.107025593743113,
1.2757732827715909
],
[
1.041511075639106,
7.55432417701786,
4.175324701424349
],
[
-3.2012872034848994,
-0.9563084008341016,
-0.7265355979025543
],
[
0.5699569755977111,
-6.951284552778101,
3.153222682059534
],
[
0.10148511469272495,
-7.596453768310296,
-3.3262259777097443
],
[
-0.3908724025909776,
0.050714712293103134,
-0.21689373303453802
]
] |
[] | null | null | null | null | null | null | 8.694015
| 5.805961
| null |
CO_4062626395916804907802956
|
4062626395916804907802956296399883601193973928791528188632731911786411991174957991731045554467335991251232276740089920057672878394274706194080718798168778
|
426742134056183795602908420621155797080101166870017569635112991029811902600924671305769344185537086129924454933662151550205705986385481331626237830159420
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.162901,
-0.582164,
-0.082665
],
[
0.007713,
0.106574,
0.090821
],
[
-0.043892,
1.381499,
-0.028952
],
[
-1.145954,
-0.656772,
0.034978
],
[
2.097141,
-0.000542,
0.048267
],
[
1.374984,
-1.36838,
0.293231
],
[
-1.083896,
-1.463951,
-0.325235
],
[
-1.984943,
-0.123291,
0.017994
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1577/MD_7339934274546706822031577.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.5435334392395089, -4.103833871336706, 0.42142685102813715], "electronic-spatial-extent": 246.1364, "isotropic-polarizability": [33.5151835, 0.223353848, 31.4563286, 33.5151835, 0.223353848, 31.4563286], "mulliken-charges": [[-0.803773], [0.592567], [-0.442907], [-0.812668], [0.349509], [0.36946], [0.37293], [0.374881]], "quadrupole-moment": [[-15.5076, -0.3425, 2.2878], [-0.3425, -25.4767, 0.1644], [2.2878, 0.1644, -25.2089]], "rotational-constants": [11.0454184, 10.2569964, 5.3632503], "hash": "733993427454670682203157750177517186802010382113168461449387281949358816947480689158510564815211212551168897259390039604124801870810553369793607584239476", "id": "MD_7339934274546706822031577"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002026469256303624402150
|
10020264692563036244021506134967196769885295925081885791187820531110312912144243462961693244491409539970028737864334040733192428599865017563455774567875363
| 2025-04-16T21:22:14
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.957509
|
[
[
4.10481213055281,
-5.792250794476593,
-1.3625807376728423
],
[
4.59449821965207,
2.687604849125002,
7.274934420236388
],
[
-4.438287213756738,
0.7021208598008728,
-3.2669781835552136
],
[
-3.97837126611419,
2.17814044183556,
-2.7738769488102184
],
[
-2.336857553946307,
0.9097587737190242,
-0.2881756295603948
],
[
-0.864001303659275,
0.5155532951129688,
-1.1407562961953137
],
[
1.4240175695323607,
1.1055884824384596,
1.767169824329881
],
[
1.4941893663171963,
-2.306515907555294,
-0.2097363459281376
]
] |
[] | null | null | null | null | null | null | 9.014283
| 4.555157
| null |
CO_2715801256741799598775289
|
27158012567417995987752899376203620361544203484695824575115561398390645874375843027569709063034130198914911521201361115504247132417967282951280319955497
|
5256035673738172500584631484750212687298554641278293103422265138235302736072905241270517551898164605705909196382644463175677721457240863360712972089070280
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.148282,
-0.676845,
-0.042738
],
[
-0.05316,
0.005024,
-0.263299
],
[
0.180577,
1.081447,
0.379784
],
[
-1.18265,
-0.761296,
-0.027995
],
[
2.127912,
-0.65128,
-0.4211
],
[
1.26191,
-1.052737,
0.915604
],
[
-1.592761,
-1.350725,
-0.841454
],
[
-1.927462,
0.031333,
0.161255
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0037/MD_6463254827021907003230037.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.2262614950562998, -2.089283450677376, -1.4130096230587397], "electronic-spatial-extent": 245.3354, "isotropic-polarizability": [36.235222, 2.79225879, 30.8610682, 36.235222, 2.79225879, 30.8610682], "mulliken-charges": [[-0.832646], [0.485608], [-0.331949], [-0.691374], [0.348479], [0.355164], [0.337561], [0.329157]], "quadrupole-moment": [[-15.9507, -0.5086, 2.0826], [-0.5086, -27.7785, -0.498], [2.0826, -0.498, -22.1432]], "rotational-constants": [12.8419185, 9.0898434, 5.678658], "hash": "6463254827021907003230037343670661339642633713909871067338880760593925454124369432202986058179665652896266967405056159647693524103431903226500942821935074", "id": "MD_6463254827021907003230037"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002215451621360889318655
|
10022154516213608893186554858501372712016827045456120522179362622493165762782515070860490351132127933250910571881269479374626199595422215919268737425994645
| 2025-04-16T16:23:10
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.522454
|
[
[
3.436034320778484,
1.391589678162982,
-1.5958499331275957
],
[
2.918622426210287,
1.746356739737596,
10.32165663842583
],
[
-2.876101667198288,
-1.4306096737754552,
-5.213996610072488
],
[
-2.2811258983915317,
0.7574748202195629,
-1.3325622790191058
],
[
-4.3001622255848035,
-3.4266281435167043,
0.4700993181360205
],
[
0.1701183630130736,
0.75525035270535,
-2.072187263102752
],
[
1.8733444779369053,
-1.8481236988198213,
-1.4947918273402556
],
[
1.0592702032358734,
2.05468992528649,
0.9176320075224207
]
] |
[] | null | null | null | null | null | null | 10.867599
| 4.627524
| null |
CO_4561528662976445888795947
|
4561528662976445888795947551527084128608198442612800402604740645218467919739024783591854398941803413158055001760863526948284401019905082143087689213289288
|
3326137473572674274913196521941236274987078877254241679574172866342318410635876717053847590251216720489292918980942798550160125517109383417178380760235770
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.176326,
-0.810134,
-0.051612
],
[
-0.050358,
0.052701,
-0.361182
],
[
0.176552,
1.107421,
0.398011
],
[
-1.180772,
-0.717535,
-0.003294
],
[
2.180907,
0.043306,
-0.129134
],
[
1.069134,
-1.00713,
0.99599
],
[
-1.624013,
-1.464997,
-0.487155
],
[
-2.113097,
-0.306043,
0.104517
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1240/MD_6253252302575875307731240.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-2.463079040744224, -1.5453989146735125, -0.5548586610070406], "electronic-spatial-extent": 255.2507, "isotropic-polarizability": [42.085187, 7.74934135, 32.4830892, 42.085187, 7.74934135, 32.4830892], "mulliken-charges": [[-0.694718], [0.45288], [-0.350591], [-0.723724], [0.258799], [0.344551], [0.362296], [0.350508]], "quadrupole-moment": [[-16.4415, 4.2681, 2.675], [4.2681, -28.1553, -1.8474], [2.675, -1.8474, -23.4045]], "rotational-constants": [11.7987781, 8.7757012, 5.4461354], "hash": "6253252302575875307731240084987502010692431148278492151563016434912764267472422629350033454681295842083859869570774026039382922552766658282897033659603038", "id": "MD_6253252302575875307731240"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002227608320582743955716
|
10022276083205827439557168248298887978218071669714475691064798014057361461400591588363411689138868004260645229705960683577420721345784500049542687257086060
| 2025-04-16T20:52:57
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.229869
|
[
[
1.5120922700338402,
-2.121198156384414,
-5.571263195837003
],
[
4.3232247688194345,
4.291583120966835,
5.906528744247646
],
[
-3.0437599981745613,
-0.12247879361011949,
-2.7406983465774357
],
[
-5.937257290326053,
1.7970140135736528,
-2.3062195621408277
],
[
-2.742984623425015,
-0.8752095160945003,
2.3727336039331535
],
[
1.2560448439935246,
-0.4509708206993705,
1.2093314889937237
],
[
1.5588001228716857,
0.4110719704142186,
2.6991418543036074
],
[
3.073839906207144,
-2.929811869588376,
-1.5695545869228658
]
] |
[] | null | null | null | null | null | null | 8.484989
| 4.819247
| null |
CO_4283951916644832073499274
|
4283951916644832073499274342883570764568206495844191322018282175885103563702827609090091296523420152549246301874165145208143771901150561521614672856114397
|
830625675176409263484582232541605296774724980297047377604268049351352803881144677040655037816935303783411510688440320468901229902158001378800438204773031
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.19388,
-0.724891,
-0.037836
],
[
-0.038762,
-0.035406,
-0.20909
],
[
0.148746,
1.082983,
0.354292
],
[
-1.188194,
-0.732852,
-0.04198
],
[
2.080458,
-0.309173,
-0.535957
],
[
1.130089,
-0.976702,
0.907498
],
[
-1.652555,
-1.07605,
-0.994459
],
[
-1.983236,
0.064814,
0.370232
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1109/MD_1238719671691326057711109.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.3633865770276796, -1.2107463182777114, -1.2535738682866076], "electronic-spatial-extent": 246.2917, "isotropic-polarizability": [37.5444558, 2.49943283, 29.5205552, 37.5444558, 2.49943283, 29.5205552], "mulliken-charges": [[-0.749973], [0.430435], [-0.352088], [-0.684707], [0.339402], [0.365835], [0.333456], [0.31764]], "quadrupole-moment": [[-16.5096, 0.5275, 1.4048], [0.5275, -30.0028, -0.8478], [1.4048, -0.8478, -21.1535]], "rotational-constants": [12.7999633, 9.0234232, 5.6435579], "hash": "12387196716913260577111092363082653495795550331237068619737035370634144392485440178041686204559530872945485555773663770206069022755018160263410003456464506", "id": "MD_1238719671691326057711109"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002250386009172139913271
|
10022503860091721399132714322485951346614807333564252141480711361546688326080675474491324017462010059683443001226975807950479185838619175453792776724625490
| 2025-04-16T18:43:29
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.774826
|
[
[
-1.3851491147729906,
-3.5800633858387387,
-4.582600797154359
],
[
1.3179764590524177,
1.785402137854797,
9.5801972232619
],
[
-3.685574591842528,
-0.34071268874631067,
-3.6614777964265386
],
[
-0.1956471603555008,
3.9492604584947673,
1.4657880804796246
],
[
1.6349964270429649,
0.49577929637703033,
-0.3653042673616743
],
[
0.16433718488244425,
0.2542481162368105,
1.2999805328032787
],
[
-1.0289871265875428,
-1.1425260897281428,
-1.1531575007554085
],
[
3.1780479225807343,
-1.4213878446502126,
-2.5834254748468224
]
] |
[] | null | null | null | null | null | null | 9.833865
| 4.321787
| null |
CO_8188870621831223923486883
|
8188870621831223923486883244312221484045290895933573412628063102688714968048794625596845883027326286593938054246121999645198978040840305723006971252667243
|
10141934797223192444047412162927241018584636522174436116254848413551190033047235023893058697112722194699890889449705604936585082486300487198907141380944991
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.174792,
-0.724712,
-0.007114
],
[
-0.024231,
0.031193,
-0.296097
],
[
0.206321,
1.097314,
0.37394
],
[
-1.249307,
-0.774138,
-0.041636
],
[
1.914389,
-0.441219,
-0.571407
],
[
1.331573,
-0.879499,
0.943189
],
[
-1.523182,
-1.181161,
-0.889188
],
[
-2.106161,
-0.2307,
0.516567
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4504/MD_1141522102514463191424504.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.335102038482068, -1.1793597641257656, -0.9862737717001754], "electronic-spatial-extent": 253.3406, "isotropic-polarizability": [36.3489634, 4.1237546, 29.2112813, 36.3489634, 4.1237546, 29.2112813], "mulliken-charges": [[-0.783979], [0.414432], [-0.319288], [-0.708847], [0.34253], [0.370556], [0.352903], [0.331693]], "quadrupole-moment": [[-16.7084, 0.7899, 0.6216], [0.7899, -29.6689, -0.5738], [0.6216, -0.5738, -20.679]], "rotational-constants": [12.5219468, 8.4184432, 5.4499648], "hash": "11415221025144631914245049451967056293062493015010016311202379826519587423127576868681098501899688207407909313655981831305609189419166478093070408937764218", "id": "MD_1141522102514463191424504"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002239004364956306700783
|
10022390043649563067007839267532959925311999408072195284075300023684981165408092121186706638655288588535920435184088702769618980913929963318980400370830977
| 2025-04-16T16:33:27
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.200933
|
[
[
-0.7637423997514485,
-5.425720419174169,
1.5393188185829354
],
[
2.5836186675801476,
-1.0258229206646232,
6.853948479576204
],
[
-3.401159612845413,
2.898925612007945,
-1.7955253959433575
],
[
-1.5314411624811448,
2.061774395891465,
-3.029295431459185
],
[
2.4494865006371738,
1.138395251651633,
-1.9802880458216525
],
[
-1.4711367475429147,
1.094993838194353,
-2.9540827801481058
],
[
1.2219377647863177,
0.19068086783706156,
1.8225468732599532
],
[
0.9124369896172821,
-0.9332265743215903,
-0.45662251804679205
]
] |
[] | null | null | null | null | null | null | 7.396216
| 4.03585
| null |
CO_1340718302816995931189534
|
13407183028169959311895349249598608964880330131713178725186149056701385577179409404912048827521739689239322159339980541589012436818930192982137318296195412
|
10897770789397185794640788814739973273721612050673465977631429494788980938380357214661329254952558411077326941514749233357410331238335142040061186053757808
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.182207,
-0.701655,
-0.027874
],
[
-0.028702,
0.036935,
-0.26525
],
[
0.169166,
1.058783,
0.366107
],
[
-1.224317,
-0.765885,
-0.034334
],
[
2.003575,
-0.533398,
-0.467881
],
[
1.424097,
-0.953226,
1.014464
],
[
-1.686088,
-1.099869,
-0.949563
],
[
-1.921563,
-0.067492,
0.343499
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6974/MD_1084464859269599918636974.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.0284174186005135, -0.7999479449965686, -1.143565716900084], "electronic-spatial-extent": 249.0009, "isotropic-polarizability": [34.9668679, 2.92383023, 28.3525366, 34.9668679, 2.92383023, 28.3525366], "mulliken-charges": [[-0.817456], [0.451992], [-0.284747], [-0.710562], [0.354464], [0.34231], [0.331596], [0.332403]], "quadrupole-moment": [[-16.4171, -0.2636, 2.0655], [-0.2636, -29.4836, -0.6643], [2.0655, -0.6643, -20.9981]], "rotational-constants": [12.9676761, 8.6548041, 5.5976451], "hash": "10844648592695999186369740561406504956403784520316742441587134763737096746186563148400189546692512660406241603854215109436475813900512868773945907774874526", "id": "MD_1084464859269599918636974"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002257224583939276973545
|
10022572245839392769735455874769397473349126557745044486694339976382721935009177862442813329304573753702210633365413964446219956355047711805926626480681873
| 2025-04-16T16:45:20
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.944808
|
[
[
1.4572123182964882,
4.1857019331381125,
-7.015253304734357
],
[
0.6718061071547442,
1.5179588088078868,
6.395618800083139
],
[
-1.1362530594563767,
-1.0842932130550154,
-3.069899021273274
],
[
-0.09349263309891578,
2.038881648346331,
-1.094080787842233
],
[
-2.129623097623488,
-2.0703754577351803,
2.249512841212269
],
[
0.5153275522065818,
-2.8237672109853023,
2.878673387980572
],
[
-0.510581757542946,
-0.505116105260515,
-0.42628025459088725
],
[
1.2256046214859873,
-1.258990351834243,
0.08170844200892054
]
] |
[] | null | null | null | null | null | null | 8.298033
| 3.88186
| null |
CO_5400466897514299027556680
|
5400466897514299027556680585429202082589642428708356068929922568595300503943871644769658747262972716910333768081312443058621602714664109338526715635781819
|
4256608687316927422480420150374042182927728494106028424695977984704206756943859773273430703992636799736454442061638788151481671973762183033882338866164447
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.158822,
-0.365014,
0.039854
],
[
0.022194,
0.446349,
-0.126836
],
[
0.140357,
1.614412,
0.312985
],
[
-1.181147,
-0.259327,
0.015095
],
[
2.023318,
0.170924,
-0.378778
],
[
1.122395,
-0.999902,
0.725191
],
[
-1.196925,
-1.088059,
-0.537748
],
[
-2.0114,
0.382044,
-0.05587
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1197/MD_5323394132305351730451197.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.5831382024756628, -2.9700327122995196, -1.2250530386599903], "electronic-spatial-extent": 257.9233, "isotropic-polarizability": [34.6511348, 1.3686764, 31.965105, 34.6511348, 1.3686764, 31.965105], "mulliken-charges": [[-0.800895], [0.499806], [-0.376322], [-0.755918], [0.3511], [0.381508], [0.34647], [0.354251]], "quadrupole-moment": [[-17.2023, -0.3562, 1.2996], [-0.3562, -28.2079, -1.9506], [1.2996, -1.9506, -23.7786]], "rotational-constants": [11.4405538, 9.8153839, 5.4750662], "hash": "5323394132305351730451197337545883513497878419704451691456475104007485932075194841541754726636312199859730601821823713095432248442347757499478391039807772", "id": "MD_5323394132305351730451197"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002238559463981817236445
|
10022385594639818172364455307866850668543937025781191539261762416678530372407307273144183847062862546631835362260369558709685299238696849384293618324031898
| 2025-04-16T19:00:56
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.577485
|
[
[
2.879668662229575,
7.011567936087922,
-1.653021920984854
],
[
-0.15227217784443547,
1.9580405424654346,
-0.32561856157469415
],
[
0.12174124679774853,
-1.8447305618219054,
0.3099071638226063
],
[
-0.8319228252850901,
-3.2607847546545377,
-1.2073337928273848
],
[
-3.1843144222490594,
-2.003950170443179,
-0.5043279591269857
],
[
0.07634403979088038,
-5.080448752160329,
2.055765315127326
],
[
0.29731909144433144,
4.004330311952685,
2.005344171456674
],
[
0.7934363851160502,
-0.7840245000040177,
-0.6807144673147626
]
] |
[] | null | null | null | null | null | null | 7.758032
| 3.78385
| null |
CO_2092407667288183800701748
|
2092407667288183800701748979118646316170234405941897918881688864490753035047445555412785628457422850769834527921076020046722957892566145547779728375776379
|
11997923187289655607316287574618181804240430100244992198486079730092206253831186951760775159358683874671713818861509756412569962771425779811705013284554243
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.151758,
-0.630631,
-0.049636
],
[
0.007929,
0.125306,
0.001177
],
[
0.009395,
1.364529,
-0.014552
],
[
-1.167713,
-0.588181,
0.053291
],
[
2.088022,
-0.040894,
0.096083
],
[
1.142935,
-1.488805,
0.276574
],
[
-1.278969,
-1.615285,
-0.457171
],
[
-2.002796,
-0.021601,
0.266347
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8503/MD_6177794602766345241848503.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.04373309000330427, -4.00200271967059, 0.3667690338815037], "electronic-spatial-extent": 247.538, "isotropic-polarizability": [34.4019316, 1.71590119, 34.6890226, 34.4019316, 1.71590119, 34.6890226], "mulliken-charges": [[-0.803893], [0.621553], [-0.421117], [-0.811572], [0.35216], [0.360158], [0.331799], [0.370911]], "quadrupole-moment": [[-16.1698, 0.3712, 1.476], [0.3712, -24.6131, 0.6229], [1.476, 0.6229, -25.2381]], "rotational-constants": [11.104012, 10.2056245, 5.3655086], "hash": "6177794602766345241848503880376013441931844505257263104118226566499368511473650489276491944851571446806460581744279416735265042608402966009826900444766409", "id": "MD_6177794602766345241848503"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002228248239049251808779
|
10022282482390492518087798886309486447404372464437659201629752871132197010388540535985151795026967461990557158182023390331811810910582340999897099793707369
| 2025-04-17T18:37:27
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.634598
|
[
[
0.21504912038353255,
-3.4340265973076467,
1.388341140038132
],
[
6.014815765246806,
7.143976640787055,
0.7789601455897973
],
[
-1.1769471006992434,
-2.4648529591145363,
-0.26598510186255436
],
[
-5.93581140443954,
-4.444616345511618,
-2.622809487323604
],
[
-1.8148375730295776,
0.07433287104106232,
-0.3376307067202734
],
[
0.1615934058393926,
1.8366236661126725,
-1.4020095387763805
],
[
-1.1166810466284767,
3.964214511935861,
3.018933780633949
],
[
3.652818884749182,
-2.6756517879428485,
-0.5578002315790657
]
] |
[] | null | null | null | null | null | null | 9.371296
| 4.690483
| null |
CO_7827070828286424727293718
|
7827070828286424727293718784659612575604150821847840570890559484649995454538591167347773571801677585764354312268625962402169159346289804439757216665502217
|
497948245313451377002670265730723063925207734759264172708245821488892809071526700704309398282053659246322028679853072873317653672505362519453601146338429
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.157195,
-0.597733,
-0.068965
],
[
-0.061478,
0.084254,
-0.031374
],
[
0.044938,
1.346224,
0.00142
],
[
-1.158244,
-0.567881,
0.090475
],
[
2.05749,
-0.112259,
0.122358
],
[
1.131409,
-1.509836,
0.501053
],
[
-1.082258,
-1.567378,
-0.633897
],
[
-2.112962,
0.094056,
0.106888
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6651/MD_5939418041860527655816651.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.7519968253564802, -3.7990762524464325, 0.12146610527921105], "electronic-spatial-extent": 245.4285, "isotropic-polarizability": [36.1124198, 0.371186094, 38.0556239, 36.1124198, 0.371186094, 38.0556239], "mulliken-charges": [[-0.786337], [0.602559], [-0.442857], [-0.723444], [0.369179], [0.312886], [0.310972], [0.357042]], "quadrupole-moment": [[-16.1686, -0.3666, 2.7822], [-0.3666, -25.9299, 0.3861], [2.7822, 0.3861, -24.8651]], "rotational-constants": [11.4674921, 10.1627387, 5.4865879], "hash": "5939418041860527655816651319649680738712447553088092988338534615122865354101518868541946078941217528428644584962738681922139998358091036520947823931506380", "id": "MD_5939418041860527655816651"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002104589184671263481989
|
1002104589184671263481989508931156406862109171259935767685625386308366202556394942617995690768375722535061134108082011981646948926041588032371313438128518
| 2025-04-16T17:24:18
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.254738
|
[
[
0.270641730649271,
11.061331244811223,
-4.675236070007673
],
[
2.450651262043226,
1.084694305234928,
-0.4167250047355732
],
[
-0.39313641368036395,
-2.0722518492281328,
0.43201947230884874
],
[
3.7959734145910033,
-3.1830628603815074,
-1.9436196845132545
],
[
-3.1157287393474826,
-0.8252078737063785,
-0.03735674861769249
],
[
0.7677053961772872,
-9.201421966505398,
4.485265135329058
],
[
-0.25080653964485883,
1.5535925065583323,
1.2117106341075747
],
[
-3.525300110788083,
1.58232644179486,
0.943942266128712
]
] |
[] | null | null | null | null | null | null | 12.011833
| 5.206374
| null |
CO_2331398230650640517006340
|
2331398230650640517006340586358885199089203808881114921660925442233537535758280131194112796421794317260445194922182512457015514601321628348023043959937492
|
666924081624296226221470628758992111307425961238840367284563192495400589306966937156297850630703592587471889241002837285888501356912205086079081056567834
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.166923,
-0.637061,
-0.037458
],
[
-0.035183,
0.142159,
0.018865
],
[
0.015436,
1.375773,
-0.018193
],
[
-1.177234,
-0.607495,
0.03432
],
[
2.119425,
-0.101523,
-0.088788
],
[
1.334685,
-1.405679,
0.331688
],
[
-1.193039,
-1.50838,
-0.501189
],
[
-1.942407,
-0.193797,
0.382566
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9069/MD_4580324827311376340789069.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.1469850697709885, -3.886796838065221, 0.4101880181989172], "electronic-spatial-extent": 249.6447, "isotropic-polarizability": [32.8614054, 1.06071928, 32.0662551, 32.8614054, 1.06071928, 32.0662551], "mulliken-charges": [[-0.850807], [0.604345], [-0.399164], [-0.819004], [0.344693], [0.375241], [0.361787], [0.382909]], "quadrupole-moment": [[-15.9545, 0.2805, 0.463], [0.2805, -25.1453, 0.4301], [0.463, 0.4301, -24.5634]], "rotational-constants": [10.9657428, 9.9842068, 5.2851678], "hash": "45803248273113763407890693399860005051486871495452556053459444780692025606943490934509103026829755549779938675389770147679624388342383913923514316637570", "id": "MD_4580324827311376340789069"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002151617016442398527285
|
10021516170164423985272858276813039499225517349339865029149386903078197637013998340678347267393099617379834846436112827529923108522161370398733237045580105
| 2025-04-17T18:16:17
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.826175
|
[
[
4.123878972922317,
-0.14737160273701275,
-4.181655118731087
],
[
2.7260164701758662,
2.609170861966403,
10.451885407127136
],
[
-2.5527627490235822,
-1.9412120515702147,
-5.006890194714797
],
[
1.9918614578288962,
1.2389551289606175,
-1.6601508202620656
],
[
-4.452171842317619,
-1.5869289745593622,
0.3624957479270188
],
[
-0.9934263453385228,
0.17671535235323124,
0.6482957290746181
],
[
0.4924029743974261,
-2.2355736024084303,
-1.2544914859716252
],
[
-1.3357989900668559,
1.8862449394168432,
0.6405107355508023
]
] |
[] | null | null | null | null | null | null | 11.112194
| 4.594418
| null |
CO_5123863300361344497200584
|
5123863300361344497200584338039776273587864194792957042455913398807052895463297755638068460520288472647278344780505125765205652661724666947466601603354399
|
3691601716273089626879584011523614783905347613940639721736051707255883436254184261651940923366805328979401507438100345706755083021279933555575289221221832
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.177454,
-0.79483,
-0.054861
],
[
-0.030317,
0.026701,
-0.319536
],
[
0.161924,
1.113568,
0.401705
],
[
-1.22427,
-0.716539,
0.001864
],
[
2.214835,
-0.251937,
-0.309632
],
[
1.342724,
-0.913135,
0.925656
],
[
-1.450799,
-1.434368,
-0.615784
],
[
-2.022935,
-0.163816,
-0.10638
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1565/MD_6668198239715435671091565.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.3238456192969525, -1.451149775055283, -1.1819454871260453], "electronic-spatial-extent": 255.6098, "isotropic-polarizability": [38.6112299, 5.1836026, 30.3766687, 38.6112299, 5.1836026, 30.3766687], "mulliken-charges": [[-0.765214], [0.4538], [-0.350985], [-0.715842], [0.292428], [0.367166], [0.359167], [0.35948]], "quadrupole-moment": [[-15.9844, 2.0897, 3.3634], [2.0897, -28.6265, -1.1869], [3.3634, -1.1869, -22.9722]], "rotational-constants": [11.8245446, 8.7370013, 5.3794031], "hash": "6668198239715435671091565721842792431261257587212225822655522022547713687673241006806496637507618564016553972842794429968467196876919809555361035463163233", "id": "MD_6668198239715435671091565"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002166760097832203797373
|
10021667600978322037973737238896853358279106733430275732252421441660450389143008399438563907987267838268129419183975649380406603022799932386000322761084610
| 2025-04-16T18:43:09
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.198277
|
[
[
-1.8257970568911825,
-6.929046151129042,
2.290753139150933
],
[
1.8895063844823543,
0.46590301975886567,
-1.6736130164821792
],
[
-0.54236738720372,
1.7088114777953445,
0.7585361718341023
],
[
-2.977149797103205,
9.546149073751897,
4.324262157747327
],
[
2.8822473764139693,
2.5076043461299853,
0.3990812682736425
],
[
-0.6578226453669666,
3.1218424126108446,
-2.3118943994217056
],
[
-0.5316347775341379,
-8.097051415897868,
-3.395435461795235
],
[
1.763017851780814,
-2.324212763020027,
-0.3916899107289595
]
] |
[] | null | null | null | null | null | null | 10.894569
| 5.306456
| null |
CO_9340970059826671362591266
|
9340970059826671362591266376734899415230774061369805093877492240517893710716032802356556066869736448458066040415605213956727959739622127942503675806526623
|
7980749293784106923578161474460776402680574099169617403915766553629067226462376399702347945401501078473020301027916347149691517205663808150300940226209168
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.133622,
-0.588642,
-0.099546
],
[
-0.027425,
0.125721,
0.071435
],
[
0.029644,
1.321994,
-0.013711
],
[
-1.14904,
-0.591063,
0.029791
],
[
1.950514,
-0.143701,
0.054085
],
[
1.226628,
-1.55069,
0.529239
],
[
-1.147712,
-1.403322,
-0.310898
],
[
-1.990602,
0.083507,
0.060822
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6756/MD_8987555975740599428896756.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.3832222606308619, -3.5030453702056277, 0.7171122995196095], "electronic-spatial-extent": 237.7073, "isotropic-polarizability": [31.7084541, -1.88521516, 32.9901573, 31.7084541, -1.88521516, 32.9901573], "mulliken-charges": [[-0.786969], [0.586162], [-0.396057], [-0.805261], [0.371652], [0.291664], [0.378687], [0.360121]], "quadrupole-moment": [[-16.7467, -0.4393, 2.3539], [-0.4393, -25.0749, -0.5112], [2.3539, -0.5112, -24.88]], "rotational-constants": [11.8244715, 10.5771903, 5.6550536], "hash": "8987555975740599428896756996997166861155444058667320091438296230785368545020766767588012850534026733235298115951278321871699529769996767547889921336971108", "id": "MD_8987555975740599428896756"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002195726908784441791095
|
10021957269087844417910950046221954629183714520524411068699978311493617158235667934885389368346440428846765315523506823691574406194734384867949652668471212
| 2025-04-16T16:06:22
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,117.526728
|
[
[
0.8017554483040423,
4.911814841589528,
0.27445004947547147
],
[
4.657024479578721,
-3.9181922696152935,
0.18368227209624727
],
[
-0.9081109019244735,
4.628810832890443,
-0.14604984973797608
],
[
5.931011668019913,
51.31881465735343,
6.682530937854732
],
[
-2.981632002213734,
-3.0823556588295165,
-1.5406842289230933
],
[
0.6879248191577413,
-2.266774305973498,
1.45651359515025
],
[
-6.718868500958852,
-52.030252220006716,
-6.971828545655324
],
[
-1.4691049585412832,
0.4381340711695495,
0.06138576973969086
]
] |
[] | null | null | null | null | null | null | 52.923499
| 16.209846
| null |
CO_5623104036672188226552667
|
5623104036672188226552667241853043026220042632041421034036958163857160405451640163565608911062024103011214606019650688975351948564366866424835583615225659
|
9772207586741131652760780799771043012207732582878574319615714669185915540230869525868649430092868063358733338258801165884459028508254083657650456289342716
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.198555,
-0.602127,
-0.098876
],
[
-0.058301,
0.145627,
-0.024778
],
[
0.008766,
1.305363,
0.013901
],
[
-1.149512,
-0.604145,
0.061774
],
[
2.000776,
0.108579,
0.357703
],
[
1.033928,
-1.432548,
0.365018
],
[
-1.245255,
-1.260352,
-0.024674
],
[
-1.917216,
-0.012932,
-0.077052
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2719/MD_5377558017618666232242719.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-1.2167237958467834, -2.972676791297054, 0.9262798108939329], "electronic-spatial-extent": 237.7276, "isotropic-polarizability": [32.2685536, 0.596074054, 28.7237873, 32.2685536, 0.596074054, 28.7237873], "mulliken-charges": [[-0.786763], [0.563087], [-0.361843], [-0.858947], [0.324906], [0.32414], [0.436106], [0.359314]], "quadrupole-moment": [[-18.1377, 1.5116, 3.2527], [1.5116, -24.6561, -0.9757], [3.2527, -0.9757, -24.8018]], "rotational-constants": [12.1341157, 10.2074472, 5.5969851], "hash": "5377558017618666232242719040625573778348761260781559795648532815625212821980374279067084989150588225033921682397406957365525213954496186765092578621990384", "id": "MD_5377558017618666232242719"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002165865415002351692648
|
10021658654150023516926487370336963496775138294828086654867045101125502319447163827399060704681319847359284119866370904457430327916391806413456520149392734
| 2025-04-17T18:16:17
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.240565
|
[
[
1.6129079207406307,
-4.155408777763211,
-2.5887563498723876
],
[
1.1938864061646832,
0.25203187625449325,
6.204794876035241
],
[
-2.811572106099194,
2.933399844825996,
-1.8982209862662303
],
[
-1.200738860370201,
-1.8684025594817069,
-4.833096850314306
],
[
-0.3054625996705002,
0.7019138345295485,
-0.12876030852415324
],
[
-0.5550187601555171,
-0.18483222394488785,
0.011286116877862145
],
[
1.207324331165705,
2.0823040934320187,
3.0254337365198123
],
[
0.8586737196464679,
0.23899391214774918,
0.2073197141220869
]
] |
[] | null | null | null | null | null | null | 6.323635
| 3.428075
| null |
CO_6309464482618389904390413
|
6309464482618389904390413739675613327504740039199055114554805653314705668869291485310268541689168674124636442258070159285078978987646416526049601342291439
|
7007388677442420605626613149977454507883316010578763307921764569239992599577721966429170314052053106081704823585428741370040609475485099343966715248545442
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.179428,
-0.264038,
-0.040577
],
[
-0.014008,
0.430394,
-0.187099
],
[
0.135419,
1.506052,
0.358794
],
[
-1.175704,
-0.35489,
0.0212
],
[
2.030376,
0.173399,
-0.339624
],
[
1.331617,
-0.6422,
0.878771
],
[
-1.406963,
-1.06744,
-0.850074
],
[
-2.049271,
0.180337,
0.105519
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/5756/MD_5836011937322212874135756.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.9526404087131128, -1.722785547619653, -1.076754042650535], "electronic-spatial-extent": 253.194, "isotropic-polarizability": [34.2964384, 3.80774828, 30.5850287, 34.2964384, 3.80774828, 30.5850287], "mulliken-charges": [[-0.791099], [0.464681], [-0.326234], [-0.722852], [0.345487], [0.361224], [0.318313], [0.350481]], "quadrupole-moment": [[-16.1759, 0.7824, 2.5347], [0.7824, -29.3724, -1.3121], [2.5347, -1.3121, -22.4107]], "rotational-constants": [12.9184057, 9.1300035, 5.6522859], "hash": "5836011937322212874135756639900546153769497804858542599287969885358592486652182599618536590459165436612626366963355797109601475906769367903625435369214835", "id": "MD_5836011937322212874135756"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002121447627642880840893
|
1002121447627642880840893749896225442903931357035912340160784813180520392090793232234107655839535502197952886233766115976282417339376381493995256883614821
| 2025-04-16T22:03:29
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.464293
|
[
[
1.3605471488986085,
-2.027428769681358,
-1.9552734178006292
],
[
2.8603632728571675,
1.4480340950902924,
9.100803519453732
],
[
-1.9518888682891298,
-0.17118696514009588,
-3.7605236536005
],
[
-2.7521025285380003,
2.3336351382352256,
-1.507749521588943
],
[
-2.5252459228647934,
-0.1969651595431101,
1.4907272208955051
],
[
0.29139583412227904,
0.9666775078601189,
-2.497417838889977
],
[
-0.3416808121400573,
-0.5687234114561808,
0.3831652620877246
],
[
3.0586118759539254,
-1.7840423839428172,
-1.253731570556913
]
] |
[] | null | null | null | null | null | null | 9.648995
| 3.885418
| null |
CO_1685014616212570224761376
|
1685014616212570224761376170050695292952682944143086031932407083538064484120305436239827896146308781263253442685665508400962917728096821443688655214576745
|
8442970759006167216691732364101731896702153802203379434093371130240843748279265215665401095243181012150541290202536273808472774156315167159057197980209473
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.170915,
-0.780988,
-0.03146
],
[
-0.022327,
0.047411,
-0.290613
],
[
0.125657,
1.115417,
0.370116
],
[
-1.165893,
-0.734248,
-0.015008
],
[
2.122872,
-0.520509,
-0.463277
],
[
1.148051,
-1.114831,
0.985634
],
[
-1.403225,
-1.24413,
-0.862157
],
[
-2.056712,
-0.104809,
0.305542
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0516/MD_1069712265085239117340516.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.190937742419236, -1.6062789289073025, -1.0825742266731058], "electronic-spatial-extent": 249.7865, "isotropic-polarizability": [37.5228156, 1.78211078, 30.4176869, 37.5228156, 1.78211078, 30.4176869], "mulliken-charges": [[-0.782185], [0.442226], [-0.330597], [-0.692383], [0.331407], [0.358805], [0.342234], [0.330492]], "quadrupole-moment": [[-16.5476, 0.2238, 1.1085], [0.2238, -28.9282, -1.037], [1.1085, -1.037, -21.6018]], "rotational-constants": [11.6008581, 9.2855098, 5.5743627], "hash": "10697122650852391173405166908442746175334023864876872106455509564167803603295693778752614556546245496088259597818814609945974314772912147514351939018856353", "id": "MD_1069712265085239117340516"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002108365377085763877016
|
10021083653770857638770164271261763221189324660633915057880064097086718595798374885471799089616853907125452180997107146741685435878935058507504988462244540
| 2025-04-16T20:33:11
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.377567
|
[
[
3.335266544022912,
9.075836148319034,
-0.9716772247268842
],
[
-1.1241009434244227,
2.765583031016582,
-1.8818017122386703
],
[
0.25213806283802154,
-0.8505465636399416,
0.9585889698314279
],
[
-0.49292861084140965,
-5.1369882485031075,
-2.984361691608414
],
[
-2.036620876847628,
-2.070782360609495,
-1.2193853787039888
],
[
-0.05138463907770668,
-7.570147160671285,
2.7688420592445993
],
[
-1.2578846743916157,
4.1853428527929415,
3.3506036919178963
],
[
1.3755150862997756,
-0.3982976987047302,
-0.020808765138039743
]
] |
[] | null | null | null | null | null | null | 9.717971
| 4.833034
| null |
CO_7823783840677035103390839
|
7823783840677035103390839751629270185366467446823159225801426789041250114626208496990844248339106091806432124900093037452070672908337075987828024979779677
|
9952429173639628680092977238258312077414503232040233148825602493310154315865970958974282749992657521662119901429235849113609128326204340862271334796016400
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.113058,
-0.650151,
-0.087293
],
[
0.011044,
0.122553,
0.060299
],
[
0.049283,
1.348234,
-0.03906
],
[
-1.180127,
-0.543272,
0.104897
],
[
1.955419,
-0.043788,
0.266835
],
[
1.089331,
-1.493822,
0.1965
],
[
-1.010535,
-1.594556,
-0.713866
],
[
-2.049108,
-0.021276,
-0.122497
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1618/MD_3610543862867367589171618.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.148289476145693, -3.5134608443687565, -0.11051158300078795], "electronic-spatial-extent": 243.1322, "isotropic-polarizability": [33.9597037, 1.5404154, 36.9056048, 33.9597037, 1.5404154, 36.9056048], "mulliken-charges": [[-0.780535], [0.567528], [-0.401771], [-0.715981], [0.350175], [0.365122], [0.256787], [0.358674]], "quadrupole-moment": [[-17.8186, -1.0246, 3.7406], [-1.0246, -25.3889, 1.2141], [3.7406, 1.2141, -24.9025]], "rotational-constants": [11.2616153, 10.4905323, 5.5414916], "hash": "3610543862867367589171618637462207690834287684621313884378742291569909173535618620589028918047416822543575951200984731325169677572533118608814281331498645", "id": "MD_3610543862867367589171618"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002151287818921775578658
|
10021512878189217755786580314593434001040398880923630247430573658548473742072388675914785475075950196548229111715661833315924135364214253777760675658306635
| 2025-04-16T21:21:36
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.141698
|
[
[
-0.04003866690530365,
-1.1313169002735055,
-10.100595660486144
],
[
5.2671610185654485,
1.8424071582366472,
9.859364116773149
],
[
-4.267592769244746,
0.4520319666256124,
-4.205213627872803
],
[
-0.9071717805806591,
-0.26937345660755607,
-3.600246344331966
],
[
-0.0017768383570149835,
0.37206210495039205,
0.15970184483450764
],
[
0.05630768563161941,
-2.171637143514864,
6.126457665220564
],
[
1.6807572909596211,
-1.9058177235758584,
-0.37699476743220783
],
[
-1.787645991491039,
2.811644045581206,
2.1375268247169736
]
] |
[] | null | null | null | null | null | null | 11.328924
| 5.582025
| null |
CO_5833513530004823627647545
|
5833513530004823627647545989976078633388698070548060637336771721530831901065351049098377730898374222009505133844917366951798747550407215501650569869258162
|
4713453664925562813397375073331568222895524519767911254982569365856217092168103742906329381497820789979001519126864152824843201148776371120100963723076735
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.153932,
-0.712743,
-0.016807
],
[
-0.068229,
0.029854,
-0.315348
],
[
0.197137,
1.08404,
0.385442
],
[
-1.178869,
-0.768368,
0.000361
],
[
1.995767,
-0.338884,
-0.404931
],
[
1.230438,
-1.042048,
0.821229
],
[
-1.620463,
-1.174986,
-0.833007
],
[
-1.970369,
-0.207389,
-0.001107
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0399/MD_8502795356901487026100399.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.7427877284396207, -1.2143436646925756, -1.557341285616247], "electronic-spatial-extent": 244.3462, "isotropic-polarizability": [33.7827064, 4.38248454, 29.4148087, 33.7827064, 4.38248454, 29.4148087], "mulliken-charges": [[-0.817725], [0.435029], [-0.312831], [-0.69881], [0.337795], [0.380417], [0.333632], [0.342493]], "quadrupole-moment": [[-16.1391, 1.0369, 2.8825], [1.0369, -28.9965, -1.1854], [2.8825, -1.1854, -22.0696]], "rotational-constants": [12.8750275, 8.9653201, 5.6959443], "hash": "8502795356901487026100399278098769550728960866082768291229252177816460271135437599520207114464339963660921549126184224598246824293784523804662780590811726", "id": "MD_8502795356901487026100399"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002148068611424948353853
|
10021480686114249483538534406609230717933029269473418133444945818224341920652672815557086354164084222543508884299995046145561263006915404743569031900747339
| 2025-04-16T21:14:40
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.330166
|
[
[
-4.818362471974827,
-5.241102213902717,
1.366958401706222
],
[
3.270981186354895,
0.013716889754358507,
7.506961772595642
],
[
-3.3151360874675944,
0.8977077020631636,
-3.2011858505763597
],
[
1.9256584167422257,
5.897651237332236,
1.9235338108963964
],
[
2.606887567599136,
1.9666901981694094,
-0.5878241923947574
],
[
1.2967023755636042,
0.5621801067616422,
-3.226603473394047
],
[
-1.3722955502248577,
-2.798428469629665,
-3.040930498533572
],
[
0.4055645119853428,
-1.2984154505484282,
-0.7409100217215985
]
] |
[] | null | null | null | null | null | null | 8.18865
| 4.921577
| null |
CO_9724379807027748431565697
|
9724379807027748431565697928980413170591035477711692755496976227015467545757780670092092600614694647561090830107051628791053030491192593478491725344697002
|
4670506963877873895122798786880442051049949200568636930301013010253430180344882279589347065846698518594247800027663695884625186856397120564173424250443390
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.181373,
-0.74262,
-0.059875
],
[
-0.037952,
0.054239,
-0.284159
],
[
0.174866,
1.095806,
0.371882
],
[
-1.208858,
-0.761287,
-0.022375
],
[
2.071575,
-0.463206,
-0.22767
],
[
0.978012,
-1.018247,
0.99213
],
[
-1.433312,
-1.366696,
-0.699989
],
[
-1.928362,
-0.075456,
0.301247
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0715/MD_6964276374440145422270715.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.4580596548305924, -1.4269636275830517, -0.6984132018402257], "electronic-spatial-extent": 247.4531, "isotropic-polarizability": [33.5808777, 2.78232447, 29.3448565, 33.5808777, 2.78232447, 29.3448565], "mulliken-charges": [[-0.7759], [0.418728], [-0.322016], [-0.73206], [0.354715], [0.338871], [0.368636], [0.349027]], "quadrupole-moment": [[-17.3019, 1.2605, 1.4863], [1.2605, -28.2888, -0.9945], [1.4863, -0.9945, -22.2226]], "rotational-constants": [12.2670555, 9.0119352, 5.5638046], "hash": "6964276374440145422270715170143595310088014758167811913240039144905385626881927590953501094063681529888952436985110965365715953271638756068011822370045502", "id": "MD_6964276374440145422270715"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002116035983142293675938
|
10021160359831422936759381481611142051285109925662281081010054554931054936038264427529222216508051963237633309817425565574793818600186751311472899025970438
| 2025-04-16T18:05:53
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.205991
|
[
[
0.07396072948900705,
-2.762392291303299,
-3.5856161985371897
],
[
4.527157876547047,
1.8525422434023073,
9.435101253003078
],
[
-4.100056874227494,
-0.8772507153357375,
-3.944466584191616
],
[
0.8860506777630306,
4.064378490694441,
-0.3181784559035294
],
[
-1.0636503355288216,
0.20706517485406514,
0.031169953164607436
],
[
-0.5444664877006727,
0.23579196242225842,
0.23691070107176984
],
[
-0.8856405867201065,
-1.4602458607284898,
-1.3854203662151754
],
[
1.1066449489559358,
-1.2598889525834711,
-0.46950030239194257
]
] |
[] | null | null | null | null | null | null | 10.627709
| 3.843335
| null |
CO_7296927708962733039881905
|
7296927708962733039881905220396975122171723518441491964359117919664648172013515258251670933714445713662949434828222709591349462247925191403804999834363367
|
12643222343056871007975613825102638130713968724976132789426761040577695102869199415968949295678569696392175259124238381490556634633589212852351808804637121
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.212582,
-0.741501,
-0.031819
],
[
-0.069495,
0.023642,
-0.297277
],
[
0.204515,
1.090453,
0.377258
],
[
-1.262243,
-0.768036,
-0.016772
],
[
2.076907,
-0.299935,
-0.36019
],
[
1.313228,
-0.913445,
0.951411
],
[
-1.520193,
-1.16532,
-0.872498
],
[
-2.000422,
-0.052002,
0.25698
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
7,
6,
8,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urea_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0451/MD_7350630671831054555050451.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.565219497750553, -0.7234760414813309, -1.0486265155173728], "electronic-spatial-extent": 256.0839, "isotropic-polarizability": [36.7245437, 3.78765635, 29.4033544, 36.7245437, 3.78765635, 29.4033544], "mulliken-charges": [[-0.790215], [0.413692], [-0.32274], [-0.697871], [0.334396], [0.359376], [0.359577], [0.343786]], "quadrupole-moment": [[-16.8649, 1.0427, 2.3821], [1.0427, -29.7542, -0.7739], [2.3821, -0.7739, -21.7402]], "rotational-constants": [12.4923714, 8.2912177, 5.3510021], "hash": "7350630671831054555050451065387904656375862851513170558734146290592629153680276249075846504144311691555137069702305344925515737544952051177718606038975256", "id": "MD_7350630671831054555050451"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urea. ColabFit, 2023. https://doi.org/10.60732/8f44aef0
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urea. ColabFit, 2023. https://doi.org/10.60732/8f44aef0This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0upwmrh3apql_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
WS22 urea
Description
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Dataset authors
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publication
https://doi.org/10.1038/s41597-023-01998-3
Original data link
https://doi.org/10.5281/zenodo.7032333
License
CC-BY-4.0
Number of unique molecular configurations
119992
Number of atoms
959936
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 30
Size of downloaded dataset files:
97.7 MB
Size of the auto-converted Parquet files:
97.7 MB
Number of rows:
119,993