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"}
|
PO_1002111131051494381826117
|
10021111310514943818261172349282309504469606495766706657896510847694081939603923327094204393990630380009494833734881118683085693089462851431075225331742633
| 2025-04-16T21:14:40
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.728313
|
[
[
-0.27282470054948516,
-3.516656368622658,
3.018621340110211
],
[
1.5711571558699162,
-1.4536013573916349,
7.780677977648096
],
[
-3.43478450726146,
1.8315958213712387,
-2.230958985456456
],
[
0.4229257355708065,
1.713126304053871,
-2.2911752629592543
],
[
2.7014011859842277,
0.5338171303694599,
-1.679964465417326
],
[
-2.2531650426207497,
0.5008686933414583,
-5.1216773772881155
],
[
-0.1031486187978773,
1.2637636573076543,
1.3989199977054143
],
[
1.3684387918046217,
-0.8729139318514643,
-0.8744432243425688
]
] |
[] | null | null | null | null | null | null | 8.069724
| 4.083246
| null |
CO_5158598664847496870043908
|
5158598664847496870043908551428623074739105740457757818537204003959210770866003916057361954358271300581583724228703070081990275729377261993755418670743076
|
2018483270308156250075047919995129780866174344416261981295608787390490487984195532411407338086381232389026806503304599609303602396265041122388102825630047
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.15056,
-0.748371,
-0.02802
],
[
-0.04182,
0.077281,
-0.266059
],
[
0.212971,
1.088088,
0.386142
],
[
-1.243358,
-0.765064,
-0.048148
],
[
1.800405,
-0.544261,
-0.695792
],
[
1.627956,
-0.682567,
1.127893
],
[
-1.340828,
-1.506842,
-0.79602
],
[
-2.11569,
-0.207812,
0.167214
]
] |
[
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/5683/MD_1076071080139795235895683.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.0003149658134864, -1.2653174872277153, -1.3933470198002187], "electronic-spatial-extent": 254.1521, "isotropic-polarizability": [38.4377988, 3.19466079, 30.4959008, 38.4377988, 3.19466079, 30.4959008], "mulliken-charges": [[-0.752783], [0.436993], [-0.312417], [-0.707181], [0.339477], [0.3123], [0.34419], [0.339421]], "quadrupole-moment": [[-16.8051, 0.8503, 1.5138], [0.8503, -28.5758, 0.3201], [1.5138, 0.3201, -21.3101]], "rotational-constants": [12.3553317, 8.5509795, 5.4464124], "hash": "10760710801397952358956833133973577195844281033293650625965470867196190015514593833210276159749541153890346758066398435124322135117588007287793258767210804", "id": "MD_1076071080139795235895683"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002191454071497477369358
|
1002191454071497477369358082491519673634306480692244254647708097449575390128789231398714094931402211579991301893704558186043910824884059046703260297695824
| 2025-04-16T20:10:51
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.096793
|
[
[
-8.14751904512373,
-6.896757510736998,
2.1968685670013377
],
[
-0.5875878565410546,
-3.0536348876440216,
-0.19528211504970555
],
[
-0.07419958502435273,
-0.29240576366247045,
0.1461461118611552
],
[
2.0024182554262833,
2.665269568287872,
0.26709895541500284
],
[
7.645654254780079,
5.114125788559765,
-0.35559248871204546
],
[
-1.5567755329604631,
3.409944457182848,
-1.8732724870328181
],
[
-1.173459861305271,
1.063936190840121,
0.27318362662843304
],
[
1.8914693707485084,
-2.010477842827116,
-0.4591501701113597
]
] |
[] | null | null | null | null | null | null | 10.898328
| 4.436888
| null |
CO_9952906163791043124142086
|
995290616379104312414208625844830773005812526282937183612762296946226527437762054728038915393978383057924258969569384085208040603424052680859209174176639
|
13390422873916212460806882479334307232797533619084241732994240744300898464956059160266768407021702801180900851231747670830205056335023010440985293385747281
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.190805,
-0.633211,
-0.075566
],
[
-0.005624,
0.188003,
0.027794
],
[
0.018494,
1.387904,
-0.002532
],
[
-1.222474,
-0.6468,
0.052833
],
[
1.951686,
-0.193266,
-0.103461
],
[
1.396323,
-1.599362,
0.498238
],
[
-1.037477,
-1.553657,
-0.405085
],
[
-2.105617,
-0.038599,
0.028032
]
] |
[
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/0625/MD_8761576975535313053550625.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.2184500345677757, -3.1898872734666903, 0.12628743537605167], "electronic-spatial-extent": 258.6548, "isotropic-polarizability": [33.8415614, -2.11281272, 35.6953651, 33.8415614, -2.11281272, 35.6953651], "mulliken-charges": [[-0.832782], [0.57398], [-0.355963], [-0.808483], [0.384585], [0.325003], [0.35566], [0.358001]], "quadrupole-moment": [[-16.9849, -1.3724, 2.0903], [-1.3724, -24.5568, -0.219], [2.0903, -0.219, -25.2981]], "rotational-constants": [10.5029536, 9.589413, 5.065209], "hash": "8761576975535313053550625939946920725234162342356591504015736078384366981792730736589175336049519285423667848656993101303010915865305905813098858298317062", "id": "MD_8761576975535313053550625"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002136758415596945543086
|
10021367584155969455430869199111404025950833011886708427229871152634975325005517267386414211215099746499654618888526698405774353886788665369905726473872817
| 2025-04-16T16:41:55
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.976074
|
[
[
3.0500634703143423,
-3.355466060424077,
-4.259462373647536
],
[
1.1891787152581392,
1.709918235101533,
8.091472789318093
],
[
-2.856303037288737,
0.0689756164913565,
-3.200062895316752
],
[
-0.49287595463727746,
1.167089334780541,
-2.6053619774973846
],
[
0.40738264226805915,
-0.3021282895256381,
0.7579682150229305
],
[
-0.7080953335089756,
0.5018265323203355,
-0.07287551803197041
],
[
0.7375973088479625,
-0.1039517801771161,
0.7822421594850475
],
[
-1.3269477598314379,
0.313736360010992,
0.5060795492454959
]
] |
[] | null | null | null | null | null | null | 8.355232
| 3.260138
| null |
CO_8495140963861525773043771
|
8495140963861525773043771220477632168521160747631507490779395534157352118534816811925964109793722505832477044336354351323026268854681068854205451268375667
|
10734541644202330952603438472787892243370062859349146432537654880472967637097707708120788577323246182499506701828389486491754434195581226855058766721631407
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.126699,
-0.737255,
-0.02354
],
[
-0.00807,
0.000973,
-0.228575
],
[
0.152996,
1.102776,
0.368238
],
[
-1.180734,
-0.755495,
-0.043294
],
[
1.837909,
-0.33307,
-0.627801
],
[
1.479371,
-0.941555,
0.901193
],
[
-1.559834,
-1.218596,
-0.891019
],
[
-1.811959,
-0.009042,
0.154034
]
] |
[
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/4680/MD_1295825332476557986544680.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.8212549500546477, -1.2561403324606664, -1.4364343669776072], "electronic-spatial-extent": 241.5669, "isotropic-polarizability": [32.6295407, 3.51391434, 29.4134468, 32.6295407, 3.51391434, 29.4134468], "mulliken-charges": [[-0.774636], [0.437058], [-0.340562], [-0.709135], [0.327421], [0.371074], [0.34443], [0.34435]], "quadrupole-moment": [[-17.2041, 0.3465, 2.3462], [0.3465, -29.2149, -0.6909], [2.3462, -0.6909, -21.2068]], "rotational-constants": [12.5301675, 9.4538733, 5.7519713], "hash": "12958253324765579865446807649513815671751002445733918044828146785599397686086937357311014564755890306840453067331857680465840168649539093221383728513193485", "id": "MD_1295825332476557986544680"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002182574843153133619539
|
10021825748431531336195397708587358221039578605165788860266682869103796381153926771441681831350451057551526570804842585305018767469907086177538274621753336
| 2025-04-16T18:08:08
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.044905
|
[
[
-7.222165344651013,
-9.86714314533634,
3.805883682447615
],
[
1.1770756558851132,
0.7347779907776939,
5.625732079512017
],
[
-2.3970928576166135,
0.8461536272504808,
-2.33814840227866
],
[
0.9884177324528953,
0.07436557548034754,
-1.8307546076569825
],
[
8.367780975450124,
4.746937364971911,
-1.9773241288783179
],
[
-1.115422439936739,
2.3631643672736167,
-3.85579595327052
],
[
-0.38419668605499346,
2.1433741316352144,
0.8355090521721824
],
[
0.5856029644712283,
-1.0416299120529238,
-0.265101722047333
]
] |
[] | null | null | null | null | null | null | 12.806441
| 5.271531
| null |
CO_7317984356112455836970468
|
7317984356112455836970468843197267415343967497816357801947903952500892584801657810626353719726439479708405172263216864819149279488495891649238895669704806
|
11128233412829474379085231332344657752085515780084003289690330785116864284880549840834633254647320584454205174893488761844356465278229637340093831870261365
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.140428,
-0.225935,
-0.131243
],
[
-0.031783,
0.498575,
-0.189915
],
[
0.127064,
1.625599,
0.286329
],
[
-1.209276,
-0.265451,
-0.048824
],
[
1.937172,
0.090143,
-0.290218
],
[
1.276198,
-0.891524,
0.834293
],
[
-1.218677,
-1.20349,
-0.549969
],
[
-2.043289,
0.33938,
0.014871
]
] |
[
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/9275/MD_5765970871150264975629275.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.7083067457997612, -2.9454826779859187, -0.49937237628040565], "electronic-spatial-extent": 259.7748, "isotropic-polarizability": [32.6155218, 0.990539688, 32.8997877, 32.6155218, 0.990539688, 32.8997877], "mulliken-charges": [[-0.79287], [0.513104], [-0.363822], [-0.765635], [0.382454], [0.315012], [0.350671], [0.361086]], "quadrupole-moment": [[-16.6419, -0.1513, 2.0066], [-0.1513, -28.2369, -1.7902], [2.0066, -1.7902, -23.7376]], "rotational-constants": [12.0317393, 9.4896322, 5.5223917], "hash": "5765970871150264975629275486435806249568364592961246349670362311891005214183280921420772774148290288468238019781622822511096444477620600592321890454477393", "id": "MD_5765970871150264975629275"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002107844424720740934509
|
10021078444247207409345098882745004100134751593020909950691270602478658373602852579154975967884197467602685478941209597150620873213781858523247064584062723
| 2025-04-16T21:37:17
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.159964
|
[
[
-0.7322693134585606,
-5.747159291701723,
1.119977715814916
],
[
1.164543582145803,
1.6215860642737936,
10.210584237925474
],
[
-3.4042301277488707,
1.315607135554767,
-3.412969823505028
],
[
-1.9459978526076929,
1.815170376694757,
-3.640282388711477
],
[
2.6663760684836895,
0.8724986986011056,
-0.9542419533543596
],
[
-0.8283370097745928,
1.457890421190913,
-4.106349496309588
],
[
-0.45571687247337805,
0.09384220036033233,
2.4152278805768637
],
[
3.535631474011528,
-1.4294356049739454,
-1.6319461210147255
]
] |
[] | null | null | null | null | null | null | 10.403929
| 4.977188
| null |
CO_7914637998614366371107054
|
7914637998614366371107054684334332533770705189786383524218044876147216830072819667634691086792698724233640773408801076007186051525751270286331589787148037
|
7456436302878593363349486855287491266870300840501829628509810413897939846657916254943302056713020311288644766933664166934225908735553158199293807360050290
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.15499,
-0.712301,
-0.018293
],
[
-0.022023,
0.040214,
-0.31385
],
[
0.193924,
1.075515,
0.375832
],
[
-1.22026,
-0.766478,
-0.007717
],
[
1.904323,
-0.427599,
-0.532748
],
[
1.331893,
-0.977911,
1.072539
],
[
-1.396463,
-1.188089,
-0.991121
],
[
-2.16473,
-0.191446,
0.338355
]
] |
[
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/7282/MD_3593062929652210665047282.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.1220085275652594, -1.1118983809063874, -1.097251185725542], "electronic-spatial-extent": 249.6127, "isotropic-polarizability": [37.4485878, 3.38586645, 29.7953363, 37.4485878, 3.38586645, 29.7953363], "mulliken-charges": [[-0.774557], [0.406609], [-0.305807], [-0.666601], [0.346165], [0.349022], [0.322771], [0.322398]], "quadrupole-moment": [[-17.0388, 0.1206, 1.3577], [0.1206, -29.5881, -0.8862], [1.3577, -0.8862, -20.7497]], "rotational-constants": [12.6075583, 8.6637489, 5.6331359], "hash": "3593062929652210665047282660370221178570457841585630840598679102546668666135964187068690339232177059704663438231327448942124561300258474024933400554832922", "id": "MD_3593062929652210665047282"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002165843828345430324727
|
10021658438283454303247274574791765138200333958680845096305933465723720202318425078695967762908260234620455236497510379739476775647569038956017165418907787
| 2025-04-16T20:21:55
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.888284
|
[
[
4.428839281770588,
-1.906199378211668,
-7.859903453375057
],
[
3.304015652513281,
4.356018373981575,
10.453979365416652
],
[
-3.7265888897644333,
0.9062877322784713,
-4.7306055084707435
],
[
-2.5862445872287934,
-2.117502554745184,
-3.7243859166772975
],
[
-3.465746972356074,
-2.083944457603715,
1.3660034423635083
],
[
0.2879526634460226,
-0.5975149908380524,
3.1278077846117878
],
[
0.28467394056353046,
3.315260374621292,
2.1256168552331234
],
[
1.4730989110558792,
-1.8724051509047934,
-0.7585125176799024
]
] |
[] | null | null | null | null | null | null | 11.797334
| 5.753397
| null |
CO_1108400457302455974094843
|
11084004573024559740948435912350276574174501940773589604009644877446256555227223932325089534310784854517494305691933579673167133055430603391404783198206340
|
1812151153786620862659273444283963158770571802131702784310361542423829506817081559239651454437985229806882146164075631536627704991296468429107890459159891
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.167329,
-0.699595,
-0.038255
],
[
-0.04877,
-0.022921,
-0.36529
],
[
0.173966,
1.034695,
0.413371
],
[
-1.185581,
-0.685929,
-0.006283
],
[
2.074313,
-0.065899,
-0.28213
],
[
1.045689,
-0.952136,
0.867564
],
[
-1.418105,
-1.614351,
-0.632727
],
[
-1.965881,
0.016372,
0.232135
]
] |
[
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/4174/MD_1250514546773590830984174.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.8764124952342223, -1.8508950715502122, -0.8646521134636403], "electronic-spatial-extent": 240.2089, "isotropic-polarizability": [36.6911955, 6.29906471, 32.6521676, 36.6911955, 6.29906471, 32.6521676], "mulliken-charges": [[-0.753229], [0.442447], [-0.38898], [-0.675299], [0.320436], [0.368521], [0.32928], [0.356824]], "quadrupole-moment": [[-17.4375, 2.7405, 1.4313], [2.7405, -27.2543, -1.2386], [1.4313, -1.2386, -22.9845]], "rotational-constants": [13.3119019, 9.1274924, 5.8647806], "hash": "12505145467735908309841742300904640242819071583054159178055803246247138654369078966768467664372125993413112262497401451386902794232915944690404445203910176", "id": "MD_1250514546773590830984174"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002188201754636013549304
|
10021882017546360135493043864515645420708628516902892925057347004590309505426792923186491324092854647911094400081843600468117226481703661856517941211514
| 2025-04-16T20:53:47
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.838401
|
[
[
-5.889704521384597,
-8.76667378182128,
-0.5558451128902867
],
[
0.12415422763652056,
0.7730951494779809,
0.15537837966749063
],
[
-0.14682863705397398,
0.39711365402079707,
0.3108119866428308
],
[
7.409416257284927,
-5.118233640969041,
-0.08762331753285425
],
[
7.142224073649133,
5.125340531598432,
2.5157335590194854
],
[
-1.8074155165065091,
3.123968663963053,
-2.1915353265603525
],
[
-0.37645555556059646,
0.09625379280309697,
0.6119601200093249
],
[
-6.455390328064902,
4.369135630926963,
-0.7588802369335637
]
] |
[] | null | null | null | null | null | null | 10.576018
| 5.353525
| null |
CO_9394956275365760332573438
|
9394956275365760332573438095020428787102255498167753968828247576875364096550459330148934199007545581219380699769028294832041941813289795611152776368243865
|
2608027835643881348917669494303037619486087311065683510152048950931850289166637744685067274132888869365029692306940652806319896882937633356294146841645711
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.173321,
-0.567562,
-0.093311
],
[
-0.011416,
0.135472,
0.01875
],
[
0.000716,
1.342205,
-0.009353
],
[
-1.177832,
-0.613715,
0.082392
],
[
1.928761,
-0.247054,
0.23208
],
[
1.317927,
-1.600362,
0.443622
],
[
-1.113662,
-1.384532,
-0.585632
],
[
-1.932247,
-0.142899,
0.006454
]
] |
[
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/3853/MD_4803404328317723014433853.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.08182836514754847, -3.4299614925145514, 0.19595815774089417], "electronic-spatial-extent": 244.4735, "isotropic-polarizability": [30.122161, -1.91623366, 34.581698, 30.122161, -1.91623366, 34.581698], "mulliken-charges": [[-0.779312], [0.548569], [-0.374828], [-0.794632], [0.386782], [0.294991], [0.342197], [0.376232]], "quadrupole-moment": [[-17.3033, -1.0585, 3.8704], [-1.0585, -25.519, 0.4056], [3.8704, 0.4056, -24.432]], "rotational-constants": [11.4752704, 10.099713, 5.4636349], "hash": "4803404328317723014433853179347062040217830414387850981995595774074300556581170829526971657634584209775388561974139749286319136963021010041884200483963403", "id": "MD_4803404328317723014433853"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002174986748303661564760
|
10021749867483036615647604036798836156834471831505495731697652243624845266261563488207731952685225719585856164972585503936850792994497391481114244469568068
| 2025-04-16T18:12:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.784912
|
[
[
3.631686520497271,
-1.4159249177377216,
0.8176735627950084
],
[
-2.1411176795907574,
-0.18748724848761514,
0.4472472454516953
],
[
0.38743504260912254,
-1.1272681318276543,
-0.1546199040708601
],
[
3.9558093167733355,
17.30006484418226,
10.478579222985987
],
[
-2.7259469989534217,
-2.980037403688208,
1.6417894373305366
],
[
-0.1487565534654229,
4.877800373538222,
-2.730687959942069
],
[
2.5407676245846122,
-19.242308011187294,
-10.15790278555479
],
[
-5.499877221032666,
2.77516044378594,
-0.3420787675734352
]
] |
[] | null | null | null | null | null | null | 21.906732
| 8.25222
| null |
CO_1018453531666237171210382
|
10184535316662371712103829371508931666382687464101817024404665854481393258960280664840673701507720744411293503107392505454319752880531775444769626729432222
|
11949689355032916138421007146411440171712649517329149168674276790794363157159730023877974450286942270513043990007482107599782263635489811500203513328556037
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1485,
-0.605035,
-0.05753
],
[
0.0203,
0.155043,
0.0139
],
[
-0.028267,
1.377431,
0.012229
],
[
-1.156068,
-0.661392,
0.033013
],
[
2.030168,
0.072913,
-0.350236
],
[
1.246063,
-1.675949,
0.567726
],
[
-1.009334,
-1.345249,
-0.324344
],
[
-1.878973,
-0.112114,
0.050584
]
] |
[
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/9598/MD_2380290076493964159629598.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.7255552957324047, -3.4977578730650944, -0.11231630734819409], "electronic-spatial-extent": 246.1858, "isotropic-polarizability": [33.1204432, -1.33538721, 35.664957, 33.1204432, -1.33538721, 35.664957], "mulliken-charges": [[-0.777664], [0.569031], [-0.393495], [-0.838464], [0.348001], [0.335742], [0.382284], [0.374564]], "quadrupole-moment": [[-17.5655, -0.7208, 0.8879], [-0.7208, -24.7511, -0.8925], [0.8879, -0.8925, -24.6797]], "rotational-constants": [10.7542253, 10.5002063, 5.3796885], "hash": "2380290076493964159629598081135868353536001455715115778372767987647172220197757916658024139941299222418844486956134997693846538824147937002103780000790079", "id": "MD_2380290076493964159629598"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002141412825479822578278
|
10021414128254798225782787322241286943388647447857602375729501669633619963444555775522512754366073253437187758848262454725083175563769423851616610442258513
| 2025-04-16T17:11:55
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.312537
|
[
[
2.3439846020288417,
-6.408223841745949,
-1.5108328920109872
],
[
2.124989711614377,
3.757718785133123,
11.322975500845633
],
[
-3.8984345202548503,
2.200158345629815,
-4.120807789531893
],
[
-1.1903823003303247,
0.27795790912125756,
-4.177070069471863
],
[
0.7976633824715906,
0.17400643747658748,
0.4988814872782864
],
[
-0.35863235605919186,
1.2907114467917102,
-3.073693096184881
],
[
-1.71594361666324,
0.36498169668929037,
1.6348005089396997
],
[
1.8967550971927964,
-1.6573107276737602,
-0.5742535984419184
]
] |
[] | null | null | null | null | null | null | 12.117995
| 4.854307
| null |
CO_6572677629260645979641320
|
6572677629260645979641320457436728705060749132522017880363840939584163987913897941717169374987237811962597747148551132676687754376740397432688478651229915
|
2688563605050129820523247660167904958526956397983331281039873680463519386543356924277779907542791721119937382328745808224539673086623352292232501653635595
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.115305,
-0.693511,
-0.038909
],
[
-0.049126,
0.008572,
-0.334408
],
[
0.199552,
1.050299,
0.394265
],
[
-1.176504,
-0.73169,
0.008492
],
[
1.874774,
-0.143867,
-0.366871
],
[
1.187765,
-1.020023,
1.002493
],
[
-1.101669,
-1.430248,
-0.793222
],
[
-2.063211,
-0.114528,
0.083955
]
] |
[
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/5481/MD_9028700365959765934325481.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.4496675952520144, -1.563047545942099, -1.0648616907709123], "electronic-spatial-extent": 236.1499, "isotropic-polarizability": [34.242535, 3.73023818, 30.9971311, 34.242535, 3.73023818, 30.9971311], "mulliken-charges": [[-0.764861], [0.414924], [-0.355919], [-0.664061], [0.335458], [0.353113], [0.336691], [0.344655]], "quadrupole-moment": [[-18.1158, 1.0813, 2.041], [1.0813, -28.1919, -1.3082], [2.041, -1.3082, -22.0996]], "rotational-constants": [13.3116768, 9.3828841, 6.011188], "hash": "9028700365959765934325481611825655688087356990923518693356447182428295144142813539567660916114293722178389787510255003957381369727701797923767920619069616", "id": "MD_9028700365959765934325481"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002346775150692872052875
|
10023467751506928720528759938944664364971862279901574751736023739506743635892513502436081104114632198418332308022023939946204948894586090476045573643100124
| 2025-04-16T17:49:49
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.809635
|
[
[
8.3814020144579,
-0.4639195160850468,
1.5255344630670327
],
[
-2.099679149555482,
6.239177423294731,
0.145886481807773
],
[
0.567029825437535,
-2.893085709868411,
-0.12485279651653584
],
[
-0.2635403421818355,
-7.287076508963844,
-2.267791228915801
],
[
-4.753152596832111,
-3.0863103248793107,
-0.8147333514279482
],
[
-0.7122546079926001,
1.7670078447956854,
-0.9491088990488102
],
[
0.5874443889536243,
3.570142987833481,
3.054905064302487
],
[
-1.707249532287029,
2.154063803872716,
-0.5698397332681979
]
] |
[] | null | null | null | null | null | null | 8.531728
| 5.13748
| null |
CO_8936684446675845794016058
|
8936684446675845794016058956645214368478975805753960108685424093611706092661037329940673868370355546627580571735485557355964582411844995546097954506251116
|
1197289183701050146399654265291087554027023723262741803708985568317109293833284365471120719540699274650714419253843990659663942322600607747236349445270469
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.123163,
-0.595265,
-0.0828
],
[
0.027101,
0.090535,
0.002639
],
[
-0.027609,
1.357099,
-0.004413
],
[
-1.143659,
-0.576986,
0.117773
],
[
2.186794,
0.149974,
0.104539
],
[
1.27899,
-1.532082,
0.391615
],
[
-1.143928,
-1.647066,
-0.563257
],
[
-1.852731,
-0.201927,
-0.421672
]
] |
[
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/5473/MD_1001115337833182456275473.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [1.129776196527972, -3.9561122436011487, -0.5934409424802379], "electronic-spatial-extent": 245.4581, "isotropic-polarizability": [38.3509714, 3.04888676, 40.0364864, 38.3509714, 3.04888676, 40.0364864], "mulliken-charges": [[-0.727031], [0.587761], [-0.432263], [-0.71559], [0.318221], [0.350699], [0.248032], [0.370172]], "quadrupole-moment": [[-17.1208, -0.0486, 4.5862], [-0.0486, -25.4967, 0.3526], [4.5862, 0.3526, -24.905]], "rotational-constants": [11.2025548, 10.4842008, 5.5262199], "hash": "10011153378331824562754735539065017916104373666731650260429360924063250276279813673935677892960063700539350896796572186330162123114902948279749177796123342", "id": "MD_1001115337833182456275473"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002352533580201237546916
|
10023525335802012375469162759581605464663087572895927513218346260310968591586447143318033350834902309629054430704166382777410037546320331380643255615479676
| 2025-04-16T18:01:59
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.835611
|
[
[
5.150064676321464,
-1.805366758220343,
-0.3982893169066115
],
[
-0.7110568850368905,
8.612971453245084,
0.0885509203320148
],
[
-0.057009082725723845,
-0.32864274518916453,
-0.14826907220060548
],
[
-5.12279164221716,
-0.5349583404654613,
0.5239484629709957
],
[
-3.0435032477573425,
-2.0244500431806114,
0.680342274340633
],
[
1.6284349189341072,
-0.5015344035159655,
0.011904107367374388
],
[
-1.856910394351933,
-0.22513098370224288,
0.0009453948368848895
],
[
4.012771605411403,
-3.192888178971296,
-0.7591327707406859
]
] |
[] | null | null | null | null | null | null | 8.642726
| 4.016664
| null |
CO_5870593892610301625943617
|
5870593892610301625943617303468905760204143821792097172586878050234859117549345413672093579990730039841457762052971469710545083774767166167165226378194141
|
5286631491824375400570607398597435549543989189466588249908035203352983817586672821317927789701589356124776940132458335993820085637056364755940723453232229
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.126668,
-0.553641,
-0.060964
],
[
0.001271,
0.072261,
-0.00915
],
[
-0.023022,
1.315944,
0.005979
],
[
-1.104953,
-0.598484,
0.054441
],
[
2.048248,
0.053626,
-0.124787
],
[
1.008712,
-1.34993,
0.544956
],
[
-0.930399,
-1.476816,
-0.421569
],
[
-2.078536,
0.074795,
0.123369
]
] |
[
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/7855/MD_4336544098233881069577855.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.031705483567597795, -3.758517322014081, 0.162395471875556], "electronic-spatial-extent": 231.5962, "isotropic-polarizability": [34.2908569, -0.287768226, 32.5638226, 34.2908569, -0.287768226, 32.5638226], "mulliken-charges": [[-0.778098], [0.60897], [-0.459958], [-0.779333], [0.368003], [0.335248], [0.337861], [0.367306]], "quadrupole-moment": [[-15.8777, 0.011, 1.2068], [0.011, -26.2909, -0.2465], [1.2068, -0.2465, -24.6714]], "rotational-constants": [12.172411, 10.9948453, 5.8521], "hash": "4336544098233881069577855461057388583762045146820947054980950031861256418720437118457543877579878439249636997081904513403280139674720649004407970545110473", "id": "MD_4336544098233881069577855"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002314690182144881500289
|
10023146901821448815002894804352387788794246073776958548150785405132857305999833882882217241018369535095071682729330469043807976915002752691546132947267824
| 2025-04-16T16:51:35
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.475016
|
[
[
1.0269122973096823,
-6.149762817801969,
-1.6433561136696917
],
[
2.987710142823722,
8.414045004364274,
8.72624790669614
],
[
-4.5153899348325455,
-2.0451122039846856,
-3.903049137206824
],
[
2.8700470778983513,
0.022600104520020817,
0.9831959236470217
],
[
1.898939301222795,
0.6384162116184665,
-2.2391986529616554
],
[
-0.5746973195214659,
-0.016819234921837557,
0.9053974104832128
],
[
-1.3526775146404164,
-3.66273018104728,
-3.958257418888887
],
[
-2.3408441016821966,
2.7993630658309367,
1.1290200819006848
]
] |
[] | null | null | null | null | null | null | 12.484789
| 5.216559
| null |
CO_7285371467806645981731999
|
7285371467806645981731999261754658374899748038462593039745409578907264396829029066086723074382087620943807685745309483196737928312205465121447157950594553
|
695820979042265879049361566162536508321371574285174986392365151753943687646407204237426954549214760340961448880496436377521385509086562066690687059005049
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.169079,
-0.650257,
-0.037496
],
[
-0.04127,
-0.09861,
-0.244319
],
[
0.187005,
1.085192,
0.393292
],
[
-1.232367,
-0.720104,
-0.045489
],
[
1.92305,
-0.561172,
-0.608952
],
[
1.470023,
-0.941388,
0.85791
],
[
-1.492516,
-1.173633,
-0.810712
],
[
-1.922799,
-0.087846,
0.099904
]
] |
[
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/9021/MD_1222964127566362464469021.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.0354066949647969, -2.4596332994433574, -1.7332401291208095], "electronic-spatial-extent": 242.7499, "isotropic-polarizability": [31.5715536, 3.05862118, 29.0491649, 31.5715536, 3.05862118, 29.0491649], "mulliken-charges": [[-0.816171], [0.484012], [-0.392513], [-0.738654], [0.36226], [0.37365], [0.357216], [0.370201]], "quadrupole-moment": [[-15.7484, -0.7599, 1.8588], [-0.7599, -28.437, -0.3988], [1.8588, -0.3988, -21.404]], "rotational-constants": [13.4326935, 8.870109, 5.6557396], "hash": "12229641275663624644690218151471469956852916559396351146903342375333688263008303155416413434435416482307535635558958352755155587436882571653794933764592662", "id": "MD_1222964127566362464469021"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002301858899107708771897
|
1002301858899107708771897323933324654120437172287470686263181255263213470060803507591253504799308593997334484151472969101630135800636588363885288988580635
| 2025-04-16T18:42:12
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.350898
|
[
[
-0.8926536320638128,
-5.0052709135935824,
-0.023958264347695754
],
[
-0.5616918027436353,
2.1712550260803853,
3.689887206951857
],
[
-1.0047315912280421,
1.0550789956440787,
-1.4826159543099526
],
[
-1.5041373779763794,
2.1410481055241637,
-2.2411514576570886
],
[
1.939443697855467,
1.8694948671850036,
-0.08520036081165877
],
[
-0.5532329743575656,
0.6785967006048215,
-0.9255535780757042
],
[
-1.0788716809123746,
-0.07409334701875012,
-0.11477083035367687
],
[
3.6558753614263426,
-2.8361094344261204,
1.1833632386039197
]
] |
[] | null | null | null | null | null | null | 5.084303
| 3.09484
| null |
CO_5912304319220384116933946
|
5912304319220384116933946209551773463312466081319577226285535399089365813051202402904124325020804541717678252064661474499653912580398183115215223683294350
|
6248487181964949846243680779195044197394221832903260088016478708566728755720076478799506406222025939936103786531066521312100940784949655387621769604209350
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.136122,
-0.29571,
-0.085033
],
[
0.010286,
0.442235,
-0.064024
],
[
0.155316,
1.623144,
0.183153
],
[
-1.223479,
-0.21834,
0.128069
],
[
1.97684,
0.156809,
-0.151731
],
[
1.233075,
-1.125377,
0.527448
],
[
-1.127138,
-1.089511,
-0.383987
],
[
-2.126492,
0.468219,
-0.2018
]
] |
[
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/7879/MD_6820260974522615020917879.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.014784814960729989, -3.289720966881021, -0.8410618331088122], "electronic-spatial-extent": 257.8239, "isotropic-polarizability": [34.9941855, -1.03657969, 32.8197812, 34.9941855, -1.03657969, 32.8197812], "mulliken-charges": [[-0.798061], [0.547604], [-0.387291], [-0.749038], [0.376843], [0.346929], [0.327565], [0.335449]], "quadrupole-moment": [[-16.7087, -1.5639, 3.0711], [-1.5639, -27.6698, -1.463], [3.0711, -1.463, -24.9258]], "rotational-constants": [12.1347853, 9.7163472, 5.509864], "hash": "6820260974522615020917879330575451649985679011507619594631688278544939007791583081855584820623583386223123957020738117029940945731364187216252409861554868", "id": "MD_6820260974522615020917879"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002317858866897356258253
|
10023178588668973562582537899682284995253504230608423565744839747814153861997620443650806287164778956005615132817350254026049472014151133855848383300859595
| 2025-04-16T20:40:07
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.311961
|
[
[
1.0113734206170313,
-1.0760794622752872,
-0.975928390457368
],
[
0.9963693334975979,
-0.9119155183613211,
5.901196532248147
],
[
-1.3996681374651008,
0.31983414385338094,
-2.3730441932622144
],
[
2.40931809583829,
-0.7183893643064451,
-3.1058403772945433
],
[
-1.5256746910637788,
-0.6226929867892786,
0.4950164499040803
],
[
-0.22746559729970875,
1.046706762031211,
-1.5707192454847698
],
[
0.1931102523175505,
1.0071435950474017,
1.493734743757887
],
[
-1.4573626250198068,
0.9553928308003385,
0.13558442916670532
]
] |
[] | null | null | null | null | null | null | 6.053797
| 2.721861
| null |
CO_1054569906329901495225965
|
1054569906329901495225965769789215878946978104053624272169988384882758090700053932042044172712407776730195303151090480124895885930991442108049138989087623
|
13156717816315163029444418841129267322561662220422607329012083542006782367566138616264290289028591940761801217932478212546969625753527770918371979052101596
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.164781,
-0.312414,
-0.054168
],
[
-0.003707,
0.484798,
-0.169407
],
[
0.097355,
1.619481,
0.278158
],
[
-1.197046,
-0.320355,
0.01833
],
[
2.052288,
0.229804,
-0.164366
],
[
1.176132,
-0.958587,
0.775755
],
[
-1.335078,
-0.996789,
-0.786169
],
[
-1.958772,
0.291701,
0.080169
]
] |
[
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/0077/MD_1048540748540817196590077.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.528397925933457, -2.1729429758788092, -0.7598069593066111], "electronic-spatial-extent": 261.2295, "isotropic-polarizability": [34.1523227, 1.85854992, 32.4794548, 34.1523227, 1.85854992, 32.4794548], "mulliken-charges": [[-0.776101], [0.486485], [-0.345885], [-0.760779], [0.340965], [0.358206], [0.3397], [0.357409]], "quadrupole-moment": [[-17.3157, 0.1141, 2.772], [0.1141, -28.6869, -1.3787], [2.772, -1.3787, -23.2726]], "rotational-constants": [11.4759233, 9.4807015, 5.4148735], "hash": "10485407485408171965900779629984686243123132763364324029946402502369021006214751271930616372128533762858244126681024351959626548004102980075868029803142236", "id": "MD_1048540748540817196590077"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002369853626892302386482
|
10023698536268923023864821224767618876079439866011940885482867911456088129688508518135710370843633339113350095247382757161353945088102601654130670253375975
| 2025-04-16T21:12:08
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.664225
|
[
[
-4.439295754900922,
-5.845316009788135,
1.4694166791559795
],
[
-0.7706529609009792,
-7.549653972803516,
-1.4966501696851118
],
[
0.05837809261108617,
4.872152789956747,
0.5470343518273806
],
[
-2.4602847248736235,
7.347324770996887,
3.109812475427541
],
[
4.138232725067473,
2.4511723219225927,
1.3561531326455865
],
[
-0.20288152630719988,
4.61612295026586,
-2.437457026252539
],
[
-0.05835634107363703,
-3.577930552461014,
-1.1833796936677112
],
[
3.734860490377801,
-2.313872195245272,
-1.3649296980290513
]
] |
[] | null | null | null | null | null | null | 8.349079
| 5.88298
| null |
CO_6997378280888362002191260
|
6997378280888362002191260059205486380230087605270746551824651380102842370366021824938650119500495983586835167621934867139357354313007862405017825305195819
|
8448303282794290979181643568480313424563378800077902260599743647859705235404711220279195932945842336606186066823704478897234984680496963624691043880235434
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.174498,
-0.617573,
-0.101607
],
[
-0.00552,
0.201222,
0.059707
],
[
0.009274,
1.350443,
-0.016774
],
[
-1.166214,
-0.629724,
0.020536
],
[
1.893424,
-0.10219,
0.183286
],
[
1.185817,
-1.691061,
0.519458
],
[
-1.160503,
-1.511994,
-0.299012
],
[
-2.148447,
-0.088771,
0.28686
]
] |
[
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/2851/MD_8981810093827883122452851.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.5016187123503546, -3.053437816129934, 1.3157787408179347], "electronic-spatial-extent": 250.2677, "isotropic-polarizability": [34.33534, -1.86291827, 35.5968192, 34.33534, -1.86291827, 35.5968192], "mulliken-charges": [[-0.77184], [0.581317], [-0.328185], [-0.837185], [0.359155], [0.283243], [0.374999], [0.338495]], "quadrupole-moment": [[-17.8044, 0.2852, 1.7249], [0.2852, -23.9851, -0.5222], [1.7249, -0.5222, -25.1414]], "rotational-constants": [10.9315578, 10.091393, 5.3181556], "hash": "8981810093827883122452851969874788261954585603272056421287442030256094592938550537408575017888665291928585399758158136562228496589048385861472194556046263", "id": "MD_8981810093827883122452851"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002371628673415713669869
|
10023716286734157136698696917571810382696982098615107404815568762294290956904943296233088830251184642493835157751041080069102705141834691565998587059027743
| 2025-04-16T17:17:08
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.452033
|
[
[
-2.212529725386788,
-3.9350200920235476,
1.3754886039314862
],
[
2.6317331712617777,
-1.2099697397805291,
7.065842958542646
],
[
-3.0245711826447015,
1.4582636940286038,
-2.1548138976712274
],
[
1.5201584394601897,
2.4550218298303457,
-4.518135359381977
],
[
2.1080449554090563,
0.7528558838133435,
-0.46774742672157377
],
[
-0.3311428350218818,
1.156346235007792,
-3.8852723718385556
],
[
-0.3577804979755457,
0.5808032280516018,
2.9302021631326753
],
[
-0.33391232510210733,
-1.2583010903496845,
-0.34556466999347474
]
] |
[] | null | null | null | null | null | null | 7.636503
| 4.05213
| null |
CO_1045931316765809690260904
|
10459313167658096902609040862965652878805211894464642737389551199334738578895376559941194711707417405256781905946416249957953135890809695261605626867388832
|
8466550259427407521641405792860469119419654358450186642652238739304418529643167722156991915500868156471920494734057033806996484679328025527663939890787474
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.204988,
-0.739612,
-0.035852
],
[
-0.027802,
0.029872,
-0.219791
],
[
0.173831,
1.089909,
0.355422
],
[
-1.268583,
-0.771055,
-0.019596
],
[
1.902535,
-0.440235,
-0.632525
],
[
1.389311,
-0.950243,
1.048862
],
[
-1.41267,
-1.155369,
-1.052516
],
[
-1.891081,
0.05232,
0.142522
]
] |
[
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/7574/MD_5611253008096658668977574.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.6666133848460971, -0.6537296672851587, -1.4291939709732353], "electronic-spatial-extent": 253.7862, "isotropic-polarizability": [34.6171777, 2.72677205, 29.3843092, 34.6171777, 2.72677205, 29.3843092], "mulliken-charges": [[-0.781744], [0.385366], [-0.288556], [-0.672356], [0.347461], [0.349659], [0.325697], [0.334474]], "quadrupole-moment": [[-18.9649, -0.6314, 2.083], [-0.6314, -29.6559, -0.5232], [2.083, -0.5232, -20.5263]], "rotational-constants": [12.3123361, 8.5479609, 5.429597], "hash": "5611253008096658668977574968565662864424986567404501467400853695883977845855192862352823949981966463147221264623853605984072038496144498678790131953112744", "id": "MD_5611253008096658668977574"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002393666615053373236878
|
10023936666150533732368783839074407300379736179245159064265639119113966891572939199082719852578946520089240425684321418325077095759767004517206444522370177
| 2025-04-16T15:42:59
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.240927
|
[
[
2.493273219697542,
-3.466229054303085,
-3.9017860567946188
],
[
7.859123946150019,
2.503357962652416,
8.255111662430895
],
[
-5.229965478150835,
-0.09589250130872912,
-3.3946680387576684
],
[
-3.2665342567873688,
3.3479457877390058,
-1.2002929795635306
],
[
-2.1923609593860816,
-0.21939433708799871,
0.3706301544460279
],
[
-0.8190638614191508,
0.498228735466515,
-0.07090363574695409
],
[
-0.24739046840178358,
0.4619509762348631,
1.7718612658609312
],
[
1.4029178068755863,
-3.0299676208150603,
-1.829952371875082
]
] |
[] | null | null | null | null | null | null | 11.669597
| 4.671173
| null |
CO_5282783632270541559582906
|
5282783632270541559582906885780616007622447858025671993830515692722566344973889938434279956520866182470383483412016124319056193478952083197574738202060897
|
10953648485126321475376176287811356649520021888075962805527373204031257778463471511201079579335858560321187259514266263626867426440121742946558412486472168
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.183507,
-0.299722,
0.083299
],
[
-0.151834,
0.363512,
-0.308177
],
[
0.10588,
1.448053,
0.327314
],
[
-1.185993,
-0.506107,
-0.114661
],
[
2.093339,
0.086304,
-0.296956
],
[
1.310214,
-0.402617,
1.079824
],
[
-1.423298,
-0.964265,
-1.0418
],
[
-1.935743,
0.263664,
0.30198
]
] |
[
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/4379/MD_8326182537699374004034379.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-1.776704587855527, -0.9709746791042879, -1.1241064255394861], "electronic-spatial-extent": 254.2872, "isotropic-polarizability": [38.9721407, 3.36293863, 30.6463599, 38.9721407, 3.36293863, 30.6463599], "mulliken-charges": [[-0.813017], [0.418349], [-0.314141], [-0.637622], [0.321638], [0.353533], [0.351088], [0.320172]], "quadrupole-moment": [[-17.6333, 1.2364, 2.2534], [1.2364, -30.2326, -0.1356], [2.2534, -0.1356, -20.8223]], "rotational-constants": [12.8022863, 8.6106539, 5.5535302], "hash": "8326182537699374004034379679820939839769006128025557425620590622503395600920562491623118020130786002195171243568689848696539356586253366095921031405088872", "id": "MD_8326182537699374004034379"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002307246610359507649334
|
10023072466103595076493343337045646415711299920991628220280739635380220542577582997749144840122022533053512407418937728464933757772829712876388011907688409
| 2025-04-16T18:33:43
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.392825
|
[
[
3.2405259486016487,
-4.411664926003303,
3.300275365091442
],
[
2.103908100949848,
0.10533868494435146,
-0.6617947949220391
],
[
-0.4004229730375261,
0.9177987178874564,
0.3227877249597717
],
[
-5.161481868066839,
-0.20281832857782645,
0.08019796999702733
],
[
-0.5399941042063445,
-0.4704659575261205,
-0.041471543007006
],
[
-0.2694145942670344,
4.338801595002955,
-3.4276315938755273
],
[
0.3627293584107811,
1.1839389601483181,
0.5315258141585948
],
[
0.6641501316154672,
-1.4609286944537547,
-0.1038888909801887
]
] |
[] | null | null | null | null | null | null | 6.39184
| 3.003383
| null |
CO_2415612980426113112130315
|
2415612980426113112130315750545948446906806248435938621864528582375385242435107412332074184521682958049792556915492513563951630377192591229398251137481394
|
11988120943062505791001184754698781138835329669933812711817961901583539231172161624222440608199880691552088109458674427320119309464080792541560376460154397
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.089832,
-0.606433,
-0.10968
],
[
-0.026122,
0.15247,
0.032341
],
[
0.013987,
1.35761,
0.002298
],
[
-1.084835,
-0.615929,
0.046256
],
[
1.939949,
-0.053825,
0.064722
],
[
1.150874,
-1.714152,
0.791402
],
[
-1.16159,
-1.532905,
-0.421419
],
[
-1.920455,
0.010859,
0.024731
]
] |
[
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/5353/MD_2071833327071807601415353.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.5694934854993264, -3.378225605571512, 0.5205563480161656], "electronic-spatial-extent": 239.5387, "isotropic-polarizability": [32.9886586, -2.45048036, 40.6186294, 32.9886586, -2.45048036, 40.6186294], "mulliken-charges": [[-0.699506], [0.572194], [-0.387356], [-0.776908], [0.342061], [0.235191], [0.365922], [0.348401]], "quadrupole-moment": [[-17.8828, 0.6513, 2.8515], [0.6513, -25.0677, -0.6718], [2.8515, -0.6718, -24.6539]], "rotational-constants": [11.3945387, 10.8916678, 5.6950979], "hash": "2071833327071807601415353948995993082052707431234946592893762971329012576941183875495157123227621035929397047512775962733894370356613807824335625927191689", "id": "MD_2071833327071807601415353"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002307507903783218466057
|
10023075079037832184660571485957522325833108418431401906723683064955521904739475748282775410254125287357665592800097343065099102257318006843520939282205190
| 2025-04-16T18:31:03
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.866381
|
[
[
1.1671486758543383,
-4.841208219744007,
1.4614998908556103
],
[
0.4477549355917315,
-0.0011326226095853453,
7.058423370279147
],
[
-1.8775698812081407,
2.6972966760097843,
-2.2169801516553695
],
[
2.498282089693541,
5.089125815829931,
1.5180541453337277
],
[
-0.7566332465507865,
0.7165161095600279,
-0.1355243167617927
],
[
-0.36834341479977994,
1.1229471863422804,
-3.8172431272034966
],
[
-0.9643377520552181,
-4.459198771621399,
-3.711202582366372
],
[
-0.14630145794776003,
-0.3243461737670314,
-0.15702722848145384
]
] |
[] | null | null | null | null | null | null | 7.072611
| 4.17659
| null |
CO_4298944079580613386897180
|
4298944079580613386897180685523169013620551251764209845756485199541300673603595645523475478617546196499493918222673746319981442540490638878168828825394011
|
8981084254490808523979938302070676648105054719696864938774703253052550499518689722216849286365620528524359615402474457268515752859227197786723712400597802
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.164171,
-0.291286,
-0.054948
],
[
-0.026997,
0.44352,
-0.24143
],
[
0.062803,
1.490974,
0.370169
],
[
-1.236433,
-0.3256,
-0.038117
],
[
2.08598,
0.02316,
-0.332823
],
[
1.221279,
-0.608575,
1.033001
],
[
-1.25907,
-1.006068,
-0.654075
],
[
-2.019018,
0.313775,
-0.00144
]
] |
[
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/0998/MD_1116049534407624541180998.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.5409125740284167, -1.632232397122741, -0.9894965101797016], "electronic-spatial-extent": 252.8067, "isotropic-polarizability": [33.772577, 1.99061922, 28.4855453, 33.772577, 1.99061922, 28.4855453], "mulliken-charges": [[-0.786475], [0.450922], [-0.3197], [-0.745266], [0.349394], [0.337966], [0.360696], [0.352463]], "quadrupole-moment": [[-16.794, 0.3344, 2.2006], [0.3344, -29.0452, -1.6219], [2.2006, -1.6219, -22.3636]], "rotational-constants": [12.6453485, 9.1290034, 5.6376143], "hash": "11160495344076245411809980661282003764218137186772270543498523795440950101999312737621703215317584630050412400281899291370333170463068843606597338411606471", "id": "MD_1116049534407624541180998"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002306922981220115954828
|
10023069229812201159548289675670367118986765958356737237052079988084277946679449466317460087121899933620020613071720697232165595769372854562265668534115704
| 2025-04-16T17:39:34
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.204252
|
[
[
-0.4349684768506226,
-0.9544528867033344,
-1.8610312051239453
],
[
2.3254238042929924,
2.623173298499615,
5.650053846503277
],
[
-1.4546340154886879,
-1.4799220032569442,
-2.8219730948113066
],
[
-1.9321845978860068,
-0.8917481407566217,
-3.5196414714606234
],
[
-0.41149178022919436,
-0.7945714759852042,
1.2853717785914314
],
[
0.26253555484907876,
0.7429467472423674,
-1.0990009547599822
],
[
1.113525119659527,
0.5374383242671086,
1.334419130123806
],
[
0.5317943402308392,
0.21713608527093933,
1.031801970937343
]
] |
[] | null | null | null | null | null | null | 6.649191
| 2.789972
| null |
CO_1271825508010634978580875
|
12718255080106349785808759892032160450369643498570983803926866446544892216206747182569649965516512813247046136647429080182062670323702486364667895388982456
|
6833339570823824267591168400852944123293231037021865598745930714018134166540374782058145701679878472682677376094675342073522549035512626161947814442962428
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.207454,
-0.302701,
-0.073488
],
[
-0.009742,
0.407505,
-0.096805
],
[
0.082845,
1.588016,
0.331585
],
[
-1.153095,
-0.335601,
0.140199
],
[
1.957456,
0.307874,
-0.430963
],
[
1.318231,
-0.898651,
0.763619
],
[
-1.351717,
-1.074128,
-0.593952
],
[
-1.974196,
0.258567,
-0.039455
]
] |
[
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/6481/MD_8027057991500556877006481.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.6081090181226648, -2.5415563098899425, -1.2704575934727906], "electronic-spatial-extent": 258.1406, "isotropic-polarizability": [33.9444746, 1.8132816, 32.5307727, 33.9444746, 1.8132816, 32.5307727], "mulliken-charges": [[-0.774554], [0.47972], [-0.370744], [-0.735915], [0.352603], [0.363498], [0.33441], [0.350984]], "quadrupole-moment": [[-17.0155, 0.462, 2.8009], [0.462, -28.8663, -1.9364], [2.8009, -1.9364, -23.6032]], "rotational-constants": [11.6885383, 9.5561344, 5.4827042], "hash": "8027057991500556877006481067015547456856454470675764496939591719705060301976652175882172935494142766294088559260102438576538269850380461960894511303440196", "id": "MD_8027057991500556877006481"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002389418168537229124390
|
10023894181685372291243901963459332881961116075533398896033719300012448594278778665477056923769416877252135921468701567431135947510420700369718667225285225
| 2025-04-16T15:44:40
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.774996
|
[
[
6.30412288613115,
-0.1451871415966425,
-0.8052314262637329
],
[
2.0096293271783026,
6.587102520766994,
1.5589791231124905
],
[
-0.44752960406193926,
-1.8514537923545873,
-0.7927863072521448
],
[
-6.658274888274489,
9.71516623304281,
4.284048038724349
],
[
-2.9389711694712117,
-2.215024004525104,
0.5667831537468884
],
[
0.27082376479246234,
0.11872379947501778,
-0.1942940913131863
],
[
-0.46260959016311015,
-9.135951227179516,
-5.6361443296584115
],
[
1.9228092738688352,
-3.0733764390510467,
1.0186457874816734
]
] |
[] | null | null | null | null | null | null | 12.532763
| 5.825212
| null |
CO_7348432850577652561534956
|
7348432850577652561534956468224701346648194249343046656949085029739078273506014485963928259883426088669327339939036790226431676759815909385876862539703709
|
9556169829096126392647955841423001681168708361880687315321989565525912431260099623056308795872782902799507476167385032768475819291689295316704424499355983
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.080563,
-0.603838,
-0.054281
],
[
-0.017977,
0.092351,
-0.037207
],
[
0.016618,
1.347517,
0.021224
],
[
-1.095748,
-0.606497,
0.079998
],
[
1.998844,
0.021164,
-0.136811
],
[
1.130554,
-1.473808,
0.456697
],
[
-1.062105,
-1.337316,
-0.382949
],
[
-1.887282,
0.149605,
-0.193686
]
] |
[
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/0278/MD_9948546180079800710450278.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.27719089037439953, -3.8524031466842894, -0.5747541875301833], "electronic-spatial-extent": 231.3149, "isotropic-polarizability": [32.8020184, -0.832034067, 32.126769, 32.8020184, -0.832034067, 32.126769], "mulliken-charges": [[-0.791349], [0.591117], [-0.451418], [-0.759913], [0.357716], [0.352234], [0.357427], [0.344186]], "quadrupole-moment": [[-17.1893, -0.6924, 2.5926], [-0.6924, -25.6624, -0.3744], [2.5926, -0.3744, -24.6443]], "rotational-constants": [11.5452194, 11.5342003, 5.8426093], "hash": "9948546180079800710450278941868221537248391050348437320897242396013757228276326153565139951321294149080944399223425432635936629635611681322644744635786657", "id": "MD_9948546180079800710450278"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002314515817329277749404
|
10023145158173292777494046999914876837683070361144973160206457729925803047246195564926033632294607748846488707626328348346225970007250892086312386038075846
| 2025-04-16T18:26:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,118.074809
|
[
[
0.8430948880020487,
1.1669413934726423,
0.17231670811351774
],
[
1.9942075899710159,
3.5344117424079977,
-0.5008458619404479
],
[
-0.3809658885457935,
-4.408425849540134,
-0.0095842519052463
],
[
4.4293668722533965,
49.760896680167185,
18.904578728350494
],
[
-1.1647889682845909,
-1.1767478401611458,
0.16586678590599482
],
[
0.7732847940881755,
0.15891601269432407,
-0.1224595617543134
],
[
-7.626377456081009,
-48.37801455896389,
-19.1183646140556
],
[
1.1321782200188315,
-0.6579775800769766,
0.5084920672855988
]
] |
[] | null | null | null | null | null | null | 53.414878
| 14.977634
| null |
CO_6404487031179100075650126
|
6404487031179100075650126418648522019563703475059804030879609100846144246033175016284949616364953036259698099194748835083856242289917525023784840698020023
|
5236782496482939681411530324073590096050208754645256280348678678053410892155757727344110004124213022417726999830926495348749828231027497323621279304115246
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.141824,
-0.612263,
-0.077185
],
[
-0.019364,
0.130891,
0.006126
],
[
-0.031208,
1.407707,
0.010131
],
[
-1.081202,
-0.682131,
0.045382
],
[
1.999437,
-0.021382,
0.003445
],
[
1.063711,
-1.468277,
0.459198
],
[
-1.20153,
-1.294972,
-0.197453
],
[
-1.950108,
-0.111108,
-0.046959
]
] |
[
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/7798/MD_8078496071167822060287798.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.29433408992705185, -3.826104592939023, 0.2870118318379381], "electronic-spatial-extent": 241.6669, "isotropic-polarizability": [31.524969, -0.662460876, 31.4084007, 31.524969, -0.662460876, 31.4084007], "mulliken-charges": [[-0.778832], [0.57363], [-0.437303], [-0.843126], [0.359206], [0.342882], [0.43356], [0.349982]], "quadrupole-moment": [[-16.5469, 0.8165, 2.3049], [0.8165, -25.7478, -0.7417], [2.3049, -0.7417, -24.8854]], "rotational-constants": [11.1142371, 10.5882934, 5.4624712], "hash": "8078496071167822060287798560985833563083576629642596607682395807312435982740118904183941475450468224137339109990021876816232496636188165501818792307059796", "id": "MD_8078496071167822060287798"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002425211684488518150963
|
10024252116844885181509632097611284696202101433700971404987342878997358220147607036598046293693132095785061205711840696290087805907736669611284269429212584
| 2025-04-16T16:56:41
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.171949
|
[
[
-1.2272959963554362,
-3.35512806312939,
-15.435066066067856
],
[
3.9434870965194384,
1.3090302008236048,
8.357663682322189
],
[
-5.071981439131991,
1.472537433426075,
-3.1074484484035487
],
[
5.494646361941706,
-1.5059029034770377,
-2.106567753479266
],
[
0.8476315490893119,
0.571985730696956,
-0.31908980932719605
],
[
1.4571502518527502,
-1.7646634610040937,
11.99424614994019
],
[
-0.5844702390174943,
-0.3897415283319201,
-0.49222901351990733
],
[
-4.859167584898286,
3.661882590995804,
1.108491258535395
]
] |
[] | null | null | null | null | null | null | 15.843119
| 7.212866
| null |
CO_7991776241500409309921961
|
7991776241500409309921961346357261319289870033902636391423788183321933849532617655544573442680589473721232379595037612739890781205056896900452116593796495
|
9089886318652752810352197588836701990242664617824939463111295388945505331098195235949183553101307673064754636822121835540280026316879387974288959128229670
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.187266,
-0.678498,
-0.0333
],
[
-0.06287,
-0.02223,
-0.268239
],
[
0.216571,
1.036994,
0.387527
],
[
-1.261425,
-0.735839,
-0.039098
],
[
1.891705,
-0.106953,
-0.413906
],
[
1.331713,
-0.811233,
0.793673
],
[
-1.519708,
-1.396009,
-0.734171
],
[
-1.775135,
0.001731,
0.155252
]
] |
[
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/9037/MD_1113485957123763681489037.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.6560540884020027, -1.1918063137025647, -1.1922359225275143], "electronic-spatial-extent": 241.6043, "isotropic-polarizability": [31.9710576, 5.24947525, 28.3120285, 31.9710576, 5.24947525, 28.3120285], "mulliken-charges": [[-0.802898], [0.415205], [-0.350098], [-0.706295], [0.336453], [0.382117], [0.363106], [0.36241]], "quadrupole-moment": [[-18.1372, 2.3638, 2.3473], [2.3638, -27.8401, -0.6513], [2.3473, -0.6513, -22.1615]], "rotational-constants": [14.1696146, 8.6315817, 5.6784009], "hash": "11134859571237636814890371357083283150710252934471328786472846701612252231083569040517465792928818357920374782027494708874635413497181152534877041897076405", "id": "MD_1113485957123763681489037"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002418265087220476433318
|
10024182650872204764333187600033152158974203487384093590062800079297019198410036162287947203807280253755216358806702897544771141605370848221869455813141256
| 2025-04-16T21:37:22
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.35402
|
[
[
1.2575915685678332,
1.4399002542141008,
-2.3008499662932786
],
[
3.140093546614972,
3.922846121609996,
4.839669465591223
],
[
-1.1550555409416614,
-1.4417584422927343,
-2.4999436911819424
],
[
-2.4765936985517074,
-3.2902052774277575,
-3.019852384570098
],
[
-3.134219551640145,
-1.8904658689676108,
0.5743673440703758
],
[
0.6432465441723301,
-0.6738484891036914,
0.5229105084002847
],
[
0.25029005633010915,
1.8688868525779148,
1.5070880794466064
],
[
1.4746470754482695,
0.06464484938978209,
0.3766106445368295
]
] |
[] | null | null | null | null | null | null | 6.976483
| 3.361703
| null |
CO_2477451511813048575429021
|
2477451511813048575429021354462870007552978333856837038714486758507706009615553665634326247011538634948242095453190292197107609139695661505332750784899175
|
12047352840500439415126359957298489996122816720302409586876080291634981524106813809213079884880853849124908407037741965973103535745708032402076734553903214
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.176915,
-0.316521,
-0.088146
],
[
-0.01196,
0.452516,
-0.113411
],
[
0.110549,
1.638914,
0.284693
],
[
-1.155097,
-0.233706,
0.06528
],
[
2.095541,
0.303203,
-0.110712
],
[
1.079246,
-0.995747,
0.628906
],
[
-1.213283,
-1.12776,
-0.541932
],
[
-2.071344,
0.246299,
-0.035961
]
] |
[
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/7960/MD_1004371035374418486627960.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.9632446559743792, -3.129243219886638, -0.6815732709757771], "electronic-spatial-extent": 259.4331, "isotropic-polarizability": [35.1138064, 2.25548142, 33.231451, 35.1138064, 2.25548142, 33.231451], "mulliken-charges": [[-0.777215], [0.528987], [-0.40046], [-0.746523], [0.347733], [0.352078], [0.329761], [0.365638]], "quadrupole-moment": [[-16.2504, 0.7555, 2.7186], [0.7555, -28.6768, -1.6889], [2.7186, -1.6889, -24.5595]], "rotational-constants": [11.5557284, 9.8909051, 5.4802278], "hash": "10043710353744184866279607750354557809319794568064261759122177203929720714000934778733452239905122019570092195689336198970083062599459987722137092185768090", "id": "MD_1004371035374418486627960"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002441803464504102582019
|
10024418034645041025820192540521015182918514356652077261362866016770389210057888458001525735450575340261750015771901526628132373353605254678421771246363442
| 2025-04-16T18:29:47
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.439378
|
[
[
2.1294390065973237,
12.212944540673966,
-5.415544864835997
],
[
1.3709007778802473,
-1.6188920617987106,
-1.0991204082386923
],
[
-0.11856860765463602,
2.031918790947188,
0.13839294860136087
],
[
1.542510278205259,
-5.799545787053948,
-2.5796373134737665
],
[
-3.197703444857376,
-1.7673634284398008,
0.6835116224709873
],
[
-1.0108516408286239,
-10.558310383392085,
5.303683444026847
],
[
-0.015626139952819158,
4.438617343474051,
3.3054778906194353
],
[
-0.7001001779673005,
1.0606310370114143,
-0.33676331917017416
]
] |
[] | null | null | null | null | null | null | 13.528439
| 5.86431
| null |
CO_8396591317953403706498950
|
8396591317953403706498950717415139171284663207034922050187298157926518592116973324459084752419490517611122444142114344651362117755738551421266399411138198
|
12733297471845872420194027719582439346668140944788914654093547235211129888352891334666680869033539998456184348296945210391416782808562594073049015946051300
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.17068,
-0.648851,
-0.054357
],
[
-0.001227,
0.165552,
0.016573
],
[
0.021104,
1.350088,
-0.01843
],
[
-1.18972,
-0.567471,
0.107193
],
[
2.147866,
-0.147496,
-0.117042
],
[
0.976848,
-1.386474,
0.333577
],
[
-1.166245,
-1.72099,
-0.747506
],
[
-2.036559,
-0.122456,
-0.128479
]
] |
[
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/7293/MD_8992523705027981660277293.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.13805909030831406, -2.9745903464402814, -0.7238038787077752], "electronic-spatial-extent": 250.9041, "isotropic-polarizability": [34.6148747, 2.99201498, 38.3982087, 34.6148747, 2.99201498, 38.3982087], "mulliken-charges": [[-0.827319], [0.565164], [-0.357527], [-0.719327], [0.360545], [0.376209], [0.237208], [0.365048]], "quadrupole-moment": [[-16.7721, 0.0747, 2.4684], [0.0747, -25.5853, 0.9028], [2.4684, 0.9028, -24.9156]], "rotational-constants": [11.0944987, 9.8898993, 5.324973], "hash": "8992523705027981660277293241258172430372318264296566381181743275850981399403155582408329896477315868647448072349492329423427808723517726095012872137810271", "id": "MD_8992523705027981660277293"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002474747745826425541056
|
1002474747745826425541056292150749253034546228452334079414763838639423479201083088073377225808051980130961674112156111751876334501353049045230698437885449
| 2025-04-16T15:45:03
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.717431
|
[
[
-5.04352338332434,
0.7786913109851067,
-6.035079147864312
],
[
3.251878245689196,
1.2898287354634557,
7.292163077714183
],
[
-1.6392435304295754,
-2.1267908726125584,
-3.379193593924175
],
[
-0.8590028723443683,
0.6012918907768262,
-3.1451869030791246
],
[
3.516830689454697,
2.552058935091983,
-0.6883595927963522
],
[
-0.23746513387738818,
-2.9839604451622783,
4.483251909696266
],
[
0.05162148915215279,
0.31007747373284633,
0.9458256510237755
],
[
0.9589044442575518,
-0.42119702827538114,
0.526578650651813
]
] |
[] | null | null | null | null | null | null | 8.087893
| 4.447757
| null |
CO_4936895673006214539572349
|
4936895673006214539572349139093716428971153267999580835998286336344923084733066036000007226127273036936939359767535706921922163815817190194135376125937048
|
5568075129467330132684014141306863112380195290927888097636248345109569937662923275143674254871837756582288006893221061783842872599781465764502262182032662
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.178798,
-0.326938,
0.011718
],
[
-0.040043,
0.495787,
-0.157565
],
[
0.095314,
1.663051,
0.309214
],
[
-1.174105,
-0.301331,
0.050956
],
[
1.953487,
0.158147,
-0.170499
],
[
1.240675,
-0.827661,
0.780338
],
[
-1.192606,
-1.043775,
-0.674981
],
[
-2.047656,
0.251364,
-0.08567
]
] |
[
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/8540/MD_1956171624730012867618540.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.9889404951325521, -2.372096505096205, -1.0553067635919986], "electronic-spatial-extent": 263.5823, "isotropic-polarizability": [33.3282358, 1.50879146, 32.2856423, 33.3282358, 1.50879146, 32.2856423], "mulliken-charges": [[-0.826897], [0.474406], [-0.357283], [-0.721989], [0.35843], [0.375731], [0.348289], [0.349313]], "quadrupole-moment": [[-17.2249, 0.2443, 3.0085], [0.2443, -29.1083, -1.5015], [3.0085, -1.5015, -23.3125]], "rotational-constants": [11.0292419, 9.6469872, 5.3579719], "hash": "195617162473001286761854025441570031932485577248322660553867053945854827446401278776030970657512426844365390488006722471895614167833543976936160633125492", "id": "MD_1956171624730012867618540"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002488444689859140440707
|
10024884446898591404407078563727577527504724684666862014145772719312455125787452223511077813045546370910446497096062014601822435641389370651057589261679820
| 2025-04-16T15:46:01
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.98053
|
[
[
0.9535771687771909,
-5.068293705070137,
-0.004805495691953586
],
[
5.102195250246175,
0.40005823626417697,
7.926688232388824
],
[
-5.15835576590101,
2.2239190977899406,
-2.909069696036616
],
[
-4.874241965993352,
1.6152192401384167,
-4.481940441112099
],
[
0.004710004899889663,
0.015867926546402664,
0.7544283194248258
],
[
-0.062108095618054845,
0.9909368998751955,
-4.270488243407123
],
[
0.8224228027376255,
2.373356788052175,
2.2979348488984996
],
[
3.211800600851536,
-2.551064586440319,
0.6872524755356434
]
] |
[] | null | null | null | null | null | null | 9.435297
| 5.054552
| null |
CO_1127978178364267441865383
|
11279781783642674418653836451250307952535328959040247592314873966424816332775922831064233151058381690229826045613136575156117895709746026988951801187016342
|
12100274383154202729096088456060792652286913168222799654111287112693715021681702418210345871488330623964043383123833010199295733606531364710484161717644004
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.133454,
-0.703675,
-0.040899
],
[
-0.102982,
0.061419,
-0.296656
],
[
0.251626,
1.05935,
0.393522
],
[
-1.191637,
-0.776153,
-0.00591
],
[
1.917308,
-0.276612,
-0.520014
],
[
1.235325,
-0.823749,
1.093882
],
[
-1.346366,
-1.585874,
-0.77006
],
[
-2.15298,
-0.095357,
-0.111448
]
] |
[
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/4696/MD_2379922892196821570174696.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.7311257682433976, -1.2713524743918867, -1.493174905319879], "electronic-spatial-extent": 246.8033, "isotropic-polarizability": [40.2700978, 3.71752509, 31.6830281, 40.2700978, 3.71752509, 31.6830281], "mulliken-charges": [[-0.774604], [0.417027], [-0.307948], [-0.643886], [0.333849], [0.331981], [0.339319], [0.304264]], "quadrupole-moment": [[-17.7608, 1.7511, 2.6029], [1.7511, -28.0652, -0.5867], [2.6029, -0.5867, -22.1145]], "rotational-constants": [13.2070226, 8.7255067, 5.7024317], "hash": "2379922892196821570174696271111112305969433076486044154811809808866882662594168145163680919104884360513910088263606151611139545559368085331630440618093648", "id": "MD_2379922892196821570174696"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000040548186098934558866
|
10000405481860989345588662411302127023365378847411735682135801228193765149181244706737954945417844087805950522815378449371697482064962045685235920507978715
| 2025-04-16T16:09:52
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.153739
|
[
[
0.8534596755738207,
-4.580645472777283,
-2.7987756714756618
],
[
9.384341186440398,
7.166029871546386,
8.931528118505442
],
[
-5.590328289855981,
-1.6663696516674695,
-4.343484911846257
],
[
-4.309096091093699,
-4.049505786974966,
-2.7139753744024286
],
[
-0.8399803043808748,
-0.6355844494062058,
1.6301873318058069
],
[
-0.5833432728360871,
1.0746530653549526,
-2.475420658191685
],
[
0.7900661823632932,
3.0932300391580747,
1.757766423860116
],
[
0.2948808623670547,
-0.40180761523349023,
0.012174793166741376
]
] |
[] | null | null | null | null | null | null | 14.805068
| 5.358067
| null |
CO_6051006380208613349574165
|
6051006380208613349574165438135405299733935087358384366926883794839895863953635473040854751088553800647687744341462907736015186149474808194142633037273988
|
136181225710421368043067283961776750801733124857149198831490335029610435571267742677051187056192461846327417925483454654416085650630998708590534659462044
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.179285,
-0.693213,
-0.038261
],
[
-0.128641,
-0.075788,
-0.270917
],
[
0.245817,
1.096375,
0.408993
],
[
-1.222522,
-0.704937,
-0.060664
],
[
1.885637,
-0.183687,
-0.611494
],
[
1.399188,
-0.883406,
0.989857
],
[
-1.427427,
-1.669491,
-0.601937
],
[
-2.038303,
-0.100423,
0.056774
]
] |
[
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/1801/MD_8412932947937668012891801.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-2.454998022519889, -2.7776195257097833, -1.1758786010217828], "electronic-spatial-extent": 249.5043, "isotropic-polarizability": [35.7735421, 6.27515973, 32.6303654, 35.7735421, 6.27515973, 32.6303654], "mulliken-charges": [[-0.774092], [0.47319], [-0.435063], [-0.676014], [0.33876], [0.353279], [0.351636], [0.368305]], "quadrupole-moment": [[-16.1817, 2.6892, 1.7734], [2.6892, -27.464, -1.2089], [1.7734, -1.2089, -22.3728]], "rotational-constants": [13.0781623, 8.5705513, 5.5065872], "hash": "8412932947937668012891801579040001464847940685069583858656820165487069439227219397246021346690948895424582580308865120543413565892984450277349958264064811", "id": "MD_8412932947937668012891801"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000093452560671089926623
|
10000934525606710899266234197864351770790496074224585702661457066772438573940325018882818490526950318314159358717895514944542602494045340239866004863617106
| 2025-04-16T18:24:08
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.228316
|
[
[
1.9311525054317713,
1.5733339551212084,
-10.093561892046475
],
[
1.2132177636846355,
2.0343558373167547,
8.940542922359361
],
[
-3.5154617824134835,
-1.7672164641513146,
-4.104904998819082
],
[
1.349901802489195,
3.211485794912379,
-1.4134778954857314
],
[
-1.7951714578056213,
-3.0384104055139334,
1.8648789132590962
],
[
0.3545222925007184,
-0.5409685525152359,
5.404863265864169
],
[
-0.49537712433355596,
-0.3370724686811533,
0.3375025629109986
],
[
0.9572159490242667,
-1.1355076964887048,
-0.935842929464408
]
] |
[] | null | null | null | null | null | null | 10.39638
| 5.121128
| null |
CO_1288262406671132599235484
|
12882624066711325992354848078854568263553750485855304712995826325832586392295653317299254077718738636491131762345375641532082765751203051204209410145717971
|
849200150300821864081172344686948082455561379291637937341529711672173580404479636661141430284854306864272110998420149877408185858928154534405017795786916
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.18075,
-0.770794,
-0.033341
],
[
-0.024721,
0.007673,
-0.267849
],
[
0.211217,
1.120192,
0.363788
],
[
-1.26046,
-0.775325,
-0.019246
],
[
1.916508,
0.025591,
-0.376365
],
[
1.173876,
-0.881363,
0.88052
],
[
-1.505938,
-1.21714,
-0.901003
],
[
-1.990191,
-0.088924,
0.322436
]
] |
[
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/1231/MD_7959484849180589066891231.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.6952421574358842, -0.7307010675342501, -0.9107685077396233], "electronic-spatial-extent": 253.9201, "isotropic-polarizability": [36.0056498, 5.24676235, 30.9803934, 36.0056498, 5.24676235, 30.9803934], "mulliken-charges": [[-0.717251], [0.392954], [-0.355032], [-0.710428], [0.309823], [0.374477], [0.35539], [0.350068]], "quadrupole-moment": [[-18.4996, 2.0648, 2.0268], [2.0648, -29.8181, -0.8168], [2.0268, -0.8168, -21.7093]], "rotational-constants": [12.3526468, 8.5072883, 5.3785656], "hash": "7959484849180589066891231752264166527972891328358830746572314796016235647573329915686512294785497461729134387122107931719002571471747527694171732209235520", "id": "MD_7959484849180589066891231"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000006811292494375986285
|
10000068112924943759862851082561864389205276826874078702453799912553867671701028715895652984846289028147211757659791827231515132769662645271127935529087946
| 2025-04-16T20:18:47
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.234611
|
[
[
2.382908644050582,
-4.724823713275221,
-2.511031524541119
],
[
1.6137627098825147,
5.557940610548742,
10.99960233556941
],
[
-3.6127673623252914,
-0.7229344586139014,
-4.32627528053597
],
[
3.8235579121996337,
-1.5206320881870075,
-5.0009082133838385
],
[
-1.2166019018195404,
-0.22484445990397672,
0.5885840049653208
],
[
-0.3090137567028871,
0.5706756505087962,
-1.4321327956176382
],
[
-1.6040055255412367,
0.2019211676466798,
2.058709640260334
],
[
-1.077840719743775,
0.8626972912758883,
-0.3765481667164969
]
] |
[] | null | null | null | null | null | null | 12.429247
| 4.679531
| null |
CO_2304614129761201253784196
|
2304614129761201253784196476284991121964569189457479416121729159875256264969619579518857187399133102554889993159372712832981501385715955780384782228797909
|
4294162710799189306923666476955897281233982296236258864569236575215294770766709654604471304096324525096083170824015512957479481174944227796051184942444729
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.211364,
-0.682007,
-0.028658
],
[
-0.025607,
-0.053417,
-0.339731
],
[
0.175445,
1.037158,
0.403759
],
[
-1.281044,
-0.70825,
-0.002843
],
[
2.052302,
-0.312018,
-0.502569
],
[
1.347069,
-0.782349,
0.994604
],
[
-1.415635,
-1.163069,
-0.958453
],
[
-1.902491,
-0.013667,
0.325534
]
] |
[
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/7150/MD_9913794881712586692107150.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.877811404824238, -1.0302929771496836, -1.2645365605063161], "electronic-spatial-extent": 248.5085, "isotropic-polarizability": [35.9929885, 4.20963771, 29.0260598, 35.9929885, 4.20963771, 29.0260598], "mulliken-charges": [[-0.766321], [0.409826], [-0.364909], [-0.677598], [0.339725], [0.363531], [0.333583], [0.362164]], "quadrupole-moment": [[-17.4921, 0.4336, 1.4978], [0.4336, -29.7102, -0.3569], [1.4978, -0.3569, -21.0451]], "rotational-constants": [13.4423237, 8.3277533, 5.6011444], "hash": "991379488171258669210715085162000477856804826212284498115009988746138570773901659836041932632214316838108163712881542658543251496026570448763236123093807", "id": "MD_9913794881712586692107150"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000058596935456457673286
|
10000585969354564576732863070038184966098150307364088277775470770293383483088914894143006324956111966400777971259634703708808049234518734420324119661532122
| 2025-04-16T16:49:26
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,119.782359
|
[
[
-19.40591042604938,
2.6260139053086635,
-5.293048433454377
],
[
0.18011851665564516,
-4.938232160954611,
-0.3409471219832625
],
[
-0.3250753387812837,
2.6046229394448575,
0.03611783658043016
],
[
-2.1454036580655744,
23.16575782795013,
4.39996023344025
],
[
19.374744843761096,
8.00066078895493,
0.682147651948911
],
[
-1.4515693112796315,
-9.953189913491766,
4.8029753418235765
],
[
0.9909939783777217,
-18.415596504604913,
-4.517173560903375
],
[
2.782101446803485,
-3.0900368826072975,
0.22996805254784597
]
] |
[] | null | null | null | null | null | null | 23.677304
| 13.351496
| null |
CO_5407781933611780519269113
|
5407781933611780519269113900446613883416562612485828478106164179731342106146079870031714987430549450875361821407403175194281452685490366068460209874052110
|
5068102285569453441761416068168842981260384785633742007267661973760302541879076241035064177495933042003871669371657740755419723148448371119874203277190952
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.133004,
-0.665439,
-0.073161
],
[
-0.004399,
0.195088,
0.022349
],
[
0.067085,
1.36432,
0.00221
],
[
-1.200388,
-0.608164,
0.042954
],
[
1.894072,
-0.447542,
-0.020721
],
[
1.157575,
-1.431175,
0.326214
],
[
-1.117404,
-1.387357,
-0.132848
],
[
-2.089302,
0.067722,
-0.064797
]
] |
[
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/7273/MD_4976119660316119453897273.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.20112220903337316, -3.219512009760313, 0.3372507561700938], "electronic-spatial-extent": 244.9676, "isotropic-polarizability": [30.0476561, -1.05825174, 29.0859873, 30.0476561, -1.05825174, 29.0859873], "mulliken-charges": [[-0.891734], [0.58868], [-0.350154], [-0.846782], [0.396139], [0.360474], [0.389192], [0.354184]], "quadrupole-moment": [[-16.7549, -1.5474, 1.9601], [-1.5474, -24.376, -0.736], [1.9601, -0.736, -25.0578]], "rotational-constants": [11.0192845, 10.2959461, 5.3456175], "hash": "4976119660316119453897273966907460036677235168962917688813068700259582495788138579713113432715191302899012241439751915905505465149954851580211093188084309", "id": "MD_4976119660316119453897273"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000070313702802280987215
|
10000703137028022809872159164715634773256453089440971096496974109323482304262609154739829201412488139200848699639027789042106620480014052343319415412634398
| 2025-04-16T16:28:43
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.833983
|
[
[
-1.92635945388181,
4.011276457177665,
-3.022332008417225
],
[
3.144825714428906,
-0.5522814602938333,
0.29528524555972596
],
[
-0.47677225787999006,
2.102885213046921,
-0.07160148471792852
],
[
3.6975164430124727,
-8.534312545933288,
-3.4864509907286667
],
[
0.3559140823650167,
1.2940194802565808,
-0.2134339530282672
],
[
-0.014471457273338595,
-5.5163954311312695,
2.936638201380125
],
[
-0.0305174584632078,
4.392598803542838,
3.410355319556887
],
[
-4.75013561230805,
2.802209483334387,
0.1515396703953506
]
] |
[] | null | null | null | null | null | null | 9.932847
| 4.920336
| null |
CO_8665552130221049462350962
|
8665552130221049462350962632043310284050548561339504912531203357933081005693559119593994982391305701935567807355344029511862011985887275021229126106182
|
5824316447760893531589084712654935232349825228707531843649007400122059181627936016848525708014134254194095693625266079838492569800343752199828950184900780
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.163055,
-0.60604,
-0.036777
],
[
-0.038259,
0.137415,
-0.011207
],
[
0.022584,
1.327185,
-0.008304
],
[
-1.167959,
-0.572027,
0.074562
],
[
2.0339,
-0.153227,
-0.128825
],
[
1.286921,
-1.393078,
0.403529
],
[
-1.202128,
-1.587178,
-0.682511
],
[
-1.963823,
-0.123186,
0.166878
]
] |
[
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/1719/MD_5682268750094989608081719.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.26817309051165394, -3.5149877487736068, -0.2875927407670996], "electronic-spatial-extent": 243.1852, "isotropic-polarizability": [31.137576, 1.82346451, 34.1664547, 31.137576, 1.82346451, 34.1664547], "mulliken-charges": [[-0.85711], [0.590047], [-0.377396], [-0.765543], [0.365061], [0.363583], [0.305679], [0.375678]], "quadrupole-moment": [[-16.2155, -0.1149, 1.6147], [-0.1149, -25.1968, 0.7449], [1.6147, 0.7449, -24.325]], "rotational-constants": [11.6841484, 10.1016778, 5.5068055], "hash": "568226875009498960808171909797083964589945092964620139236540348747699135247104752601719833919441547997907852778769954444979985915322625416648249643888660", "id": "MD_5682268750094989608081719"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000038664428557820875700
|
10000386644285578208757001284435329068899099817000353682566128721953688107418567182888303616749650647548940091380954395493915674098218483360287447352402851
| 2025-04-16T17:29:43
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.816827
|
[
[
2.2330877564903076,
1.2263460249539342,
-4.039109786204065
],
[
-1.5254508507741427,
4.758977689414234,
6.919292617755044
],
[
-0.9943237633800412,
-3.221007568997293,
-3.565053333758681
],
[
1.4598186975568823,
4.68185563363847,
1.2366787251513132
],
[
-1.9836757835017618,
-1.4120104637500674,
1.2797182300493335
],
[
0.594721589493255,
-1.8108274739836363,
1.230389908302722
],
[
-0.9599826623124772,
-3.206975359083033,
-2.7197358808591705
],
[
1.175805016427978,
-1.0163584821926075,
-0.34218053185856956
]
] |
[] | null | null | null | null | null | null | 8.535308
| 4.274849
| null |
CO_9142428885699710753732161
|
9142428885699710753732161275248898233466577992617758756273784404982404694197851399496182043865030137864860152419825945084084495290494324822100344622800145
|
12392097024233758669826092965423515409920144508848281143721551595368705125228451509646393358666645158686274569804695965716757563018327151509484011009129827
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.168999,
-0.274172,
0.001927
],
[
0.034197,
0.434082,
-0.171846
],
[
0.070475,
1.660413,
0.256049
],
[
-1.170398,
-0.345947,
0.036032
],
[
2.066436,
0.252525,
-0.238178
],
[
1.067542,
-0.986822,
0.644991
],
[
-1.156295,
-1.026809,
-0.611369
],
[
-2.009918,
0.274091,
0.08456
]
] |
[
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/7134/MD_3203305903958669861477134.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [0.02143472094146354, -3.2357664387565768, -1.0442294054850927], "electronic-spatial-extent": 259.831, "isotropic-polarizability": [34.669942, 0.868092149, 32.5894654, 34.669942, 0.868092149, 32.5894654], "mulliken-charges": [[-0.76016], [0.498154], [-0.41336], [-0.780995], [0.363969], [0.379388], [0.352632], [0.360371]], "quadrupole-moment": [[-16.5893, -0.1972, 1.4155], [-0.1972, -29.1152, -1.2101], [1.4155, -1.2101, -23.895]], "rotational-constants": [11.3691126, 9.6967822, 5.4163884], "hash": "3203305903958669861477134412318406231454334349657563238859884878414354281147460905064332545463137334905772049619652237701398785986104680433786379139553911", "id": "MD_3203305903958669861477134"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000042748173167050844693
|
10000427481731670508446938276997497415984674188872187866822910260005974417898485910905057946865045457729014680933979208850919498013303018818419846991718028
| 2025-04-16T17:49:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.362699
|
[
[
3.2463374143340684,
9.035070578970748,
-1.3116276326430627
],
[
-0.46604005958700273,
2.214393004250782,
1.6872118925759094
],
[
0.03523476529765485,
-2.795939332698784,
-0.4770465946466357
],
[
-0.44497840068732025,
-2.3770984638700203,
-2.6209379809277147
],
[
-2.539324721178412,
-0.9864489869144141,
-2.085648430881379
],
[
-0.6291388980750025,
-7.52722386966129,
2.820762773447382
],
[
-0.25354533074669866,
3.1586677140901522,
2.1177738061873694
],
[
1.0514552820647871,
-0.7214206955892499,
-0.13048783311186868
]
] |
[] | null | null | null | null | null | null | 9.689766
| 4.437783
| null |
CO_1047948127005225413236579
|
10479481270052254132365795735401443795446685460473514779331439770202896919431591332536604839224825676635577439025275317409960942160915132380882395047052985
|
9901678933980465008853313944057112129018210756594123132050455255555064990064410721070083094278337653466897350819749344339050638766874698152507026372286660
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.14704,
-0.635735,
-0.071684
],
[
0.002207,
0.133803,
-0.060386
],
[
0.014838,
1.379714,
0.001918
],
[
-1.167835,
-0.606788,
0.110094
],
[
1.98483,
-0.097262,
0.425435
],
[
1.218932,
-1.45263,
0.279488
],
[
-1.177065,
-1.555012,
-0.512229
],
[
-2.02635,
-0.032099,
0.002739
]
] |
[
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/9158/MD_1975720638164772963879158.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.14984538266019368, -3.7414780265866865, 0.16312998703708412], "electronic-spatial-extent": 248.8478, "isotropic-polarizability": [34.4003975, 0.96939858, 34.5553924, 34.4003975, 0.96939858, 34.5553924], "mulliken-charges": [[-0.790881], [0.569465], [-0.406083], [-0.761511], [0.340567], [0.374679], [0.31649], [0.357273]], "quadrupole-moment": [[-17.4526, -0.4926, 4.077], [-0.4926, -25.1785, 0.6763], [4.077, 0.6763, -24.918]], "rotational-constants": [10.8279108, 10.2429999, 5.3509481], "hash": "1975720638164772963879158592910901835719358294092212422185326454696814750152662533407976641994889967641170397876098291085341997167800093122801623738583544", "id": "MD_1975720638164772963879158"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000283241415766098527514
|
1000283241415766098527514149573243873281795053487377683450187540737207970588795796912110122074898712476653897982770168539463611712929199643374833598425732
| 2025-04-16T18:33:20
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.163189
|
[
[
-6.82006482928204,
-9.99130066398562,
-0.805708211737086
],
[
-2.54679372605536,
-3.6655159205029997,
1.0534138974546219
],
[
0.2278961029061488,
3.9491941754409328,
-0.06783440639535505
],
[
3.1198176684333987,
5.980892828487837,
2.812414759631532
],
[
9.60268579330266,
5.340477995105694,
3.2903916824472685
],
[
-0.7127692401126732,
4.074292820894926,
-2.9982753222192278
],
[
-0.06164812516301348,
-6.63120358296785,
-3.0406156411723404
],
[
-2.8091236954511962,
0.9431623475270784,
-0.2437868094314876
]
] |
[] | null | null | null | null | null | null | 12.123883
| 6.85273
| null |
CO_4686076742158333265011628
|
4686076742158333265011628639010965374257947902829430837890267236879038736667337710923142307949005157524650654694974841284940997070370625326483438846348619
|
11958139288368068154290506173891799810712807362211012003325722876079845354067730036462255563832844707242230239300851896660308187511397755247871152535626078
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.115545,
-0.596364,
-0.0934
],
[
0.015466,
0.183528,
-0.0252
],
[
0.001439,
1.34977,
0.012844
],
[
-1.133547,
-0.627556,
0.057151
],
[
1.845754,
-0.260118,
0.211921
],
[
1.11638,
-1.641938,
0.594175
],
[
-0.983237,
-1.42531,
-0.324276
],
[
-1.947764,
-0.14328,
0.140328
]
] |
[
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/5389/MD_3681134530435012029145389.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.049044792466258286, -3.3133189131484633, 0.8359089012022469], "electronic-spatial-extent": 237.8335, "isotropic-polarizability": [28.7109382, -1.80522601, 34.0951903, 28.7109382, -1.80522601, 34.0951903], "mulliken-charges": [[-0.77444], [0.5686], [-0.354272], [-0.847704], [0.380361], [0.28773], [0.370013], [0.369712]], "quadrupole-moment": [[-18.0915, -0.5677, 2.5964], [-0.5677, -24.7696, -0.7424], [2.5964, -0.7424, -24.5206]], "rotational-constants": [11.1384684, 11.0736265, 5.6358128], "hash": "3681134530435012029145389282153604323041809800895899224172397001679941183592311807338627609617892010067405338427012803018484426340070882184602027717225397", "id": "MD_3681134530435012029145389"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000205178661444278294542
|
10002051786614442782945420803964543602912066732265477883435854630874251550872194493582191444135504127911201287421807128408800470403670304006925546767165810
| 2025-04-16T17:59:53
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,122.527962
|
[
[
0.043834798699883645,
-2.218788357477737,
-1.09306741302306
],
[
0.8162799217360336,
1.021327602925136,
7.029039974243607
],
[
-2.141287423858179,
-0.22603277262008076,
-3.2749020681018424
],
[
-1.2656924478943674,
5.035921092430682,
0.48755161021515425
],
[
-0.7238725515162289,
-0.5722912292406565,
1.0944155969683116
],
[
0.6697756037049714,
0.9390085237833349,
-2.180157678390151
],
[
-0.11448430655541078,
-2.514596719799804,
-2.1681668219833523
],
[
2.7154464571053714,
-1.46454819142295,
0.10528685149340886
]
] |
[] | null | null | null | null | null | null | 7.149603
| 3.63317
| null |
CO_6673921751519223347220258
|
6673921751519223347220258727941536973284908349925482824778790426441567299034009140753104998550987124537882198987010496270832465132984353969506191124882624
|
1620196702294395030060711130978443240701229537109966450074706117311826947246508968307239804257257742199524947699607243831954790626474379164835995947309605
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.210426,
-0.333474,
-0.112191
],
[
0.012508,
0.431323,
-0.180072
],
[
0.153528,
1.499302,
0.466937
],
[
-1.166238,
-0.355512,
-0.022243
],
[
2.011464,
0.254457,
-0.394544
],
[
1.198885,
-0.72624,
0.881833
],
[
-1.298486,
-1.06147,
-0.647562
],
[
-2.083329,
0.251321,
0.018532
]
] |
[
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/8616/MD_8965601402065859325898616.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-1.1525235086292351, -1.8490747426479934, -1.0591876166026992], "electronic-spatial-extent": 256.4047, "isotropic-polarizability": [35.2212719, 2.75061268, 30.0887384, 35.2212719, 2.75061268, 30.0887384], "mulliken-charges": [[-0.751597], [0.442502], [-0.351815], [-0.737907], [0.340244], [0.35351], [0.363808], [0.341255]], "quadrupole-moment": [[-17.0313, 1.1086, 2.2385], [1.1086, -28.8615, -2.3281], [2.2385, -2.3281, -23.2578]], "rotational-constants": [12.0317974, 9.2062165, 5.4977624], "hash": "8965601402065859325898616604881565005328647782112607568349945437866155103990662741746685561513480107986071893250376947066227217448062089795715768850607188", "id": "MD_8965601402065859325898616"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000239827593549751624887
|
10002398275935497516248874722872560525638842356403748384418256870665098738851692884910437987479338990266521879587592410326294544304782982453060418121640986
| 2025-04-16T20:35:24
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.178618
|
[
[
0.3740767189791914,
-0.19577309301557863,
-10.801608580273118
],
[
1.540048652084154,
-1.0637010891162029,
9.687167479203234
],
[
-3.1610118921934474,
1.6403816552011157,
-3.5672553298264043
],
[
2.361022740721178,
1.129896468313795,
-2.815091021490965
],
[
-0.14186013338633777,
-0.7195444583625205,
1.164706795809783
],
[
0.2262397978914051,
-1.2483070045118858,
5.931567952020208
],
[
-0.47954200507058725,
0.42282376559737483,
0.5566033313765455
],
[
-0.7189739304476311,
0.03422375589390213,
-0.15609062681928246
]
] |
[] | null | null | null | null | null | null | 10.809857
| 4.823382
| null |
CO_1099007078996455057817082
|
10990070789964550578170828805591289864550261010361441105560962468665123914492854820449063464655122037393375808585213960912423775805312599198582097034750356
|
10337216945966437999957265155971037656497717545833503520565055550410584325768674500545235751714567277530990956949224668955880935108012275985601471329040113
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.157604,
-0.747846,
-0.024596
],
[
-0.032838,
0.064967,
-0.312334
],
[
0.195837,
1.080321,
0.382975
],
[
-1.222359,
-0.750914,
-0.006267
],
[
1.929347,
-0.198915,
-0.417374
],
[
1.187685,
-1.014038,
0.844195
],
[
-1.294355,
-1.500835,
-0.70559
],
[
-2.019156,
-0.152972,
0.091832
]
] |
[
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/7047/MD_2944671457862359344117047.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.4530744884731719, -1.2917526955239815, -1.13459461911903], "electronic-spatial-extent": 246.1953, "isotropic-polarizability": [34.239607, 4.73426913, 30.2875635, 34.239607, 4.73426913, 30.2875635], "mulliken-charges": [[-0.791701], [0.409813], [-0.310436], [-0.718145], [0.326859], [0.379131], [0.35196], [0.35252]], "quadrupole-moment": [[-18.0825, 1.6823, 1.7758], [1.6823, -27.5073, -1.1384], [1.7758, -1.1384, -22.5171]], "rotational-constants": [12.5618566, 8.945399, 5.6144948], "hash": "2944671457862359344117047311388164064705774283803257024840480707542878406983042022956307843414821398025149831350921103298006637765597592981334960985745334", "id": "MD_2944671457862359344117047"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000259162015299886115990
|
10002591620152998861159902277954034107338066025355518045361068540048607144257339749452961957985448914359659990945415690233614023645848239788561774077237568
| 2025-04-16T17:55:11
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,123.499786
|
[
[
2.240590648514251,
3.5650302966693737,
-1.5350785029101388
],
[
0.4576298764832661,
1.4941830414020516,
1.066392469065494
],
[
-0.28135978787181265,
-0.9826842225851863,
-0.321845466869422
],
[
-4.365715497340014,
6.428156683269548,
1.4380223200589184
],
[
-0.6250455981127663,
0.2734071069635487,
-0.49006640676113494
],
[
-0.5912668488502704,
-3.847196125556588,
1.4491929429577954
],
[
-0.4987840424473972,
-3.8087254719643733,
-1.8480064564903085
],
[
3.663951198202669,
-3.122171256776299,
0.24138910094879687
]
] |
[] | null | null | null | null | null | null | 7.902441
| 3.677951
| null |
CO_5202279583103457542439490
|
5202279583103457542439490724738193225579929451992323337058337382166717042786907892843356461834897652434978670967728748719287669559062838223084086121325642
|
8195221016462287051470260872475763113849786204937354000980340838522916611563457587060094423294726382257664771882288246807745250097939242606925492186798203
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.112625,
-0.637765,
-0.052682
],
[
-0.01455,
0.117792,
-0.029772
],
[
0.05305,
1.344554,
0.007064
],
[
-1.162253,
-0.57921,
0.068293
],
[
1.943047,
-0.060791,
0.083589
],
[
1.37266,
-1.47193,
0.298421
],
[
-1.243301,
-1.421574,
-0.328512
],
[
-2.088559,
0.146131,
-0.023131
]
] |
[
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/2525/MD_2784947929445046440452525.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [-0.15260893856594565, -3.8002788297791223, -0.04137651780494624], "electronic-spatial-extent": 241.614, "isotropic-polarizability": [34.3636628, -1.21017251, 31.9094163, 34.3636628, -1.21017251, 31.9094163], "mulliken-charges": [[-0.830026], [0.614582], [-0.421767], [-0.78225], [0.357526], [0.366872], [0.358389], [0.336673]], "quadrupole-moment": [[-15.8431, -1.0665, 2.6848], [-1.0665, -24.8301, 0.0636], [2.6848, 0.0636, -25.2744]], "rotational-constants": [11.5196869, 10.4678827, 5.5208905], "hash": "2784947929445046440452525923559412688044292655557029544170659899779241167548986553276259540360748822484770952160498652497898864337993382489374582418742972", "id": "MD_2784947929445046440452525"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000206332743703104139010
|
10002063327437031041390102384987225491230706353353686796616032812094955033989547541300015212597765716331939898903382379122647057274854352389639583144254276
| 2025-04-16T15:44:09
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.986858
|
[
[
-5.806745957326206,
-6.486293914884389,
0.8190034919038666
],
[
0.6804682584227852,
4.7017715058775345,
7.017940982294295
],
[
-1.9600085680948747,
-1.8781182462089863,
-3.385689333199942
],
[
-0.034141377730796896,
-0.8143681518559298,
-2.8086042296561344
],
[
7.46460798105905,
3.96150929944857,
-3.320916442845033
],
[
-1.2082884436376524,
-0.45804449266873265,
0.5138639771264938
],
[
-0.4314922932026349,
2.495982340262483,
1.6563823021214104
],
[
1.295600349088256,
-1.5224383399705494,
-0.49198074774495604
]
] |
[] | null | null | null | null | null | null | 9.079781
| 5.004831
| null |
CO_4636356977048724474512240
|
4636356977048724474512240543154829003498065765711357354815344753898350304311123885062059167219417885576741502035745877502301453083357874275129697520523443
|
6354247764986664686251810339508053171793648869989768639082495125837329094446735139332578573454850336737458890971935110472238422677719566231886579932164230
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.151764,
-0.289167,
0.005471
],
[
-0.010587,
0.398881,
-0.261038
],
[
0.089163,
1.607993,
0.163058
],
[
-1.190045,
-0.310646,
-0.047559
],
[
1.956954,
-0.009085,
-0.215949
],
[
1.302655,
-0.568766,
0.954779
],
[
-1.241659,
-1.224914,
-0.646378
],
[
-2.016598,
0.347711,
0.022821
]
] |
[
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/2204/MD_1045019475292304276192204.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.7148880486998958, -2.6916062577841036, -0.5258743766362505], "electronic-spatial-extent": 255.3671, "isotropic-polarizability": [32.6158412, 2.26091263, 32.660231, 32.6158412, 2.26091263, 32.660231], "mulliken-charges": [[-0.811844], [0.485428], [-0.389665], [-0.717737], [0.375747], [0.360093], [0.339543], [0.358435]], "quadrupole-moment": [[-16.3769, 0.3714, 2.226], [0.3714, -29.5972, -0.4127], [2.226, -0.4127, -22.4801]], "rotational-constants": [11.9320721, 9.5637599, 5.5601002], "hash": "10450194752923042761922049278043306083247917301573730087832446263543599574259021516618062621929572905956325688095932751420599339377873417724397638281236202", "id": "MD_1045019475292304276192204"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000242631006966362376386
|
10002426310069663623763860327987086046261233753384546779095626629620816530712668950634295259521407141324682135664218527122186585290128450870508383197130196
| 2025-04-16T17:21:42
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,120.157905
|
[
[
3.68996187180381,
-2.303348359197542,
-5.046389752592637
],
[
1.3491813792275815,
-0.10706358700627516,
9.90536784714695
],
[
-3.0457778003719707,
2.0448558135219876,
-3.415220670543381
],
[
10.29714162727917,
-5.988333499801821,
-4.67294501090718
],
[
-2.3243968540461912,
-1.77299085456813,
2.568635817777419
],
[
-0.4371844083004937,
1.1780486643759225,
-1.6734755138553734
],
[
-0.060847020666748616,
-0.9567774215742281,
-0.6069847772058004
],
[
-9.46807879492516,
7.90560929567216,
2.9410120601800025
]
] |
[] | null | null | null | null | null | null | 12.795612
| 6.783369
| null |
CO_3111389754685227242724621
|
3111389754685227242724621646564806264128157946380937568634586198443683263703570589712338452184888360270698054579843509909124378774081229190112074178548727
|
9340276699898475927276997184015554565946835379762437867553116877793211868584321124922658967477233800503758177990402847197456554247860402223356441358048877
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.169097,
-0.723862,
-0.015715
],
[
-0.020664,
0.03419,
-0.322043
],
[
0.162645,
1.049862,
0.38949
],
[
-1.219915,
-0.717289,
-0.018865
],
[
2.010079,
-0.223656,
-0.560877
],
[
1.318355,
-1.018885,
0.97847
],
[
-1.497201,
-1.368855,
-0.711547
],
[
-1.86125,
-0.19169,
0.170426
]
] |
[
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/6068/MD_1322285611664762250906068.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.245745306661922, -1.3498132857179166, -1.1329267112319854], "electronic-spatial-extent": 244.1714, "isotropic-polarizability": [33.6242519, 4.97890151, 28.9164634, 33.6242519, 4.97890151, 28.9164634], "mulliken-charges": [[-0.771756], [0.435875], [-0.311045], [-0.747645], [0.308174], [0.36306], [0.348116], [0.37522]], "quadrupole-moment": [[-17.4231, 1.6436, 1.6994], [1.6436, -27.9015, -1.3201], [1.6994, -1.3201, -21.6869]], "rotational-constants": [12.9600794, 8.8862255, 5.7298534], "hash": "13222856116647622509060689814985879636177722732296984743605360875663823436532231425311441049787508825791984989253311933165532910539821532731881391085085117", "id": "MD_1322285611664762250906068"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000297452163987618090693
|
10002974521639876180906931101127398648219389914486682585933080373962897055791291403481576807069407257575067459278168130778411240363479682813399942868251809
| 2025-04-16T22:04:30
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.058121
|
[
[
8.312224926279246,
-5.626812354449916,
-0.18961967048874534
],
[
-0.11653393901684099,
5.375983291936493,
8.434312089371133
],
[
-3.076492411068228,
-0.5830696559784824,
-3.5092944245045015
],
[
-2.524421935545443,
-1.4889149013071905,
-3.8086188225821753
],
[
-3.273384654109913,
-0.03070910853430217,
0.11863159969571212
],
[
-2.56637520054494,
0.7552958612411479,
-2.9818033405654614
],
[
0.6539738059461799,
1.907618576041594,
3.0300779211645366
],
[
2.5910094080599384,
-0.309391760371418,
-1.0936853006684235
]
] |
[] | null | null | null | null | null | null | 10.039425
| 5.412721
| null |
CO_7360848536609274852165904
|
7360848536609274852165904958263282530588582058525117831997982852489688652607172662000194781823864455906258463099701918054619074947103487751086234455748453
|
10371486767914534124196624737197107647206035182165739635986935481473921776408319968459290286045518225095327167294967802853446397066642108288369874573736239
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.095388,
-0.731768,
-0.053276
],
[
-0.009918,
-0.00625,
-0.234836
],
[
0.184288,
1.119565,
0.367832
],
[
-1.18524,
-0.733968,
-0.038856
],
[
2.078341,
-0.398377,
-0.407547
],
[
1.465545,
-0.978068,
0.983963
],
[
-1.395244,
-1.424928,
-0.907497
],
[
-2.109903,
-0.283244,
0.295712
]
] |
[
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/9730/MD_1296750865491132877609730.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-0.879048494014183, -2.175216488320667, -0.8142620135729355], "electronic-spatial-extent": 247.4125, "isotropic-polarizability": [38.366813, 3.94953281, 31.3465965, 38.366813, 3.94953281, 31.3465965], "mulliken-charges": [[-0.75309], [0.483736], [-0.381679], [-0.705706], [0.326629], [0.348186], [0.326754], [0.355169]], "quadrupole-moment": [[-14.6366, 0.823, 1.8268], [0.823, -29.0603, -0.7503], [1.8268, -0.7503, -21.8664]], "rotational-constants": [12.4614406, 9.1820033, 5.6375741], "hash": "12967508654911328776097309861143308160712171389125645910684829423724893943129783229192694637432194840270647378189433714592655189643487685959074680513129070", "id": "MD_1296750865491132877609730"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000213710278469400454428
|
10002137102784694004544286517337604863059123395220063608070577950206079771302016436268906774274646395259898738341198019266650034488954457363165376342126891
| 2025-04-17T17:35:57
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.360232
|
[
[
3.596616151571306,
25.795585040026214,
-7.5116329024073245
],
[
-0.2984067711609368,
-3.6261805018864766,
-1.834453243198599
],
[
0.15540984997699148,
3.285105750314683,
0.5927573176752422
],
[
-3.60345626447898,
-0.39370298209552845,
0.6688426530100786
],
[
-4.199541361695642,
-1.8342440067780779,
0.642960174640287
],
[
0.91613670502246,
-24.12787522625709,
7.231467649322612
],
[
1.684494801589444,
1.759355931600282,
0.6664654619350527
],
[
1.748746837753283,
-0.85804395350193,
-0.45640705955527466
]
] |
[] | null | null | null | null | null | null | 27.106687
| 9.070958
| null |
CO_3780020654551145053660119
|
3780020654551145053660119287432625899500330760884379343164647275902872854920907857884026010193517441779375034337867080684178592880197602300704884538888635
|
6903816901730508596690339555275432664446754936227791267075846873677838913997962692565678673576871626426525894218567212116499352452690818249513046284481579
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.146669,
-0.606257,
-0.032461
],
[
0.023277,
0.159878,
0.055893
],
[
-0.027112,
1.33057,
-0.024431
],
[
-1.131027,
-0.615792,
0.020811
],
[
2.168178,
-0.084626,
-0.170835
],
[
1.180169,
-1.342355,
0.18727
],
[
-1.425983,
-1.563311,
-0.354132
],
[
-2.000001,
-0.047856,
0.218482
]
] |
[
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/8540/MD_7505834184016610530908540.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.21463305670640268, -3.6077739369138095, 0.008909192842437028], "electronic-spatial-extent": 242.2309, "isotropic-polarizability": [35.1385143, 1.79954597, 30.7889564, 35.1385143, 1.79954597, 30.7889564], "mulliken-charges": [[-0.837859], [0.629407], [-0.375423], [-0.851637], [0.337612], [0.396523], [0.352112], [0.349265]], "quadrupole-moment": [[-15.1423, 0.6853, 0.2291], [0.6853, -24.4179, 0.5986], [0.2291, 0.5986, -25.1204]], "rotational-constants": [11.6160791, 10.3406793, 5.5052429], "hash": "7505834184016610530908540642108857098499111402656218227659561035777883432414982871041837848668390470833444864105838440877323317561971334278054193344524823", "id": "MD_7505834184016610530908540"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000274414354402516061387
|
10002744143544025160613879639145643455045417829960394353159209134117133399163098220463890460375470650897278417148727082173651359780914567500832096010397940
| 2025-04-16T20:12:06
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.615392
|
[
[
2.5174230826942576,
-5.3347161516750194,
-0.011084130969823861
],
[
3.198821103643326,
-0.3822294831787427,
7.874498323626829
],
[
-3.1851811413121913,
2.540531391575058,
-2.829504217554067
],
[
0.8179459969449033,
-0.31569425549178565,
-2.689453884074401
],
[
-1.3484734001079606,
0.19753887562660885,
0.44817757362079624
],
[
-1.4628612388518951,
2.359907961571391,
-3.714961536001198
],
[
0.7140270754732954,
-0.530751603407214,
0.38019054650877687
],
[
-1.2517014784837348,
1.4654132649797036,
0.5421373762651622
]
] |
[] | null | null | null | null | null | null | 8.508013
| 3.90477
| null |
CO_1308667739422276183124680
|
13086677394222761831246805008001830234024482517585668901573946487499301477273554178418448930186343696569631941380377731366277710706771089338736076421361505
|
3254058694311785789057272504475127096519920567378138763258010926428730789557078901347326224154288855334344193474490015888789186786949700824771588061827254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.130048,
-0.2626,
0.055459
],
[
-0.068221,
0.49099,
-0.17787
],
[
0.131168,
1.537761,
0.434974
],
[
-1.236191,
-0.286395,
-0.036654
],
[
2.036592,
0.097703,
-0.2786
],
[
1.316557,
-0.860826,
1.028264
],
[
-1.2886,
-1.006396,
-0.754596
],
[
-2.048976,
0.219139,
-0.269305
]
] |
[
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/9434/MD_3263913210914608593359434.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.8947306026485016, -2.1302741885468826, -1.5740497445543045], "electronic-spatial-extent": 258.6841, "isotropic-polarizability": [34.8749137, 1.91463491, 30.9165825, 34.8749137, 1.91463491, 30.9165825], "mulliken-charges": [[-0.803195], [0.476168], [-0.311419], [-0.739687], [0.3427], [0.334365], [0.346725], [0.354343]], "quadrupole-moment": [[-16.7826, -0.074, 3.3684], [-0.074, -28.6666, -2.2309], [3.3684, -2.2309, -22.5337]], "rotational-constants": [12.5646446, 9.0177116, 5.5749108], "hash": "3263913210914608593359434522718024275923685581985076217737988663746075035314769493719550485150632716966378194781836130927948478070480822581256224723922825", "id": "MD_3263913210914608593359434"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000124077253080336430401
|
10001240772530803364304012582533283326197910731513217938254590068777063796428674397921881611652962405864808332242252456110668732152250127340471349857315240
| 2025-04-16T15:46:01
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.865984
|
[
[
-16.340480548679754,
-3.490333151653631,
-7.081457682794961
],
[
-3.329366169523944,
1.9479561080430072,
-1.4040242042272544
],
[
0.5979084725509619,
-2.4234005965412617,
0.5919008316049048
],
[
0.15214861059977766,
-0.39513123021053936,
-0.7639194973755026
],
[
17.107284618737868,
11.221365019135645,
4.402634386994636
],
[
-0.36757383203509025,
-8.139966685064262,
3.033642602202477
],
[
0.7543843535512583,
2.2603856274565235,
0.9028027040336956
],
[
1.4256944947989176,
-0.980875091165481,
0.31842080813993073
]
] |
[] | null | null | null | null | null | null | 20.927528
| 7.452673
| null |
CO_1338006678806364686598165
|
13380066788063646865981651545248561691259686697535396681952144207625959527634856582663677797180807771257638228794919445798077063314132728960470697403964844
|
2060193728008580556906441280212374817137883613585059272441437833864108384314307842069553604949101876606768230558575105589719638399691974972824154796469888
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.194151,
-0.58595,
-0.080649
],
[
0.045755,
0.117943,
0.042041
],
[
-0.020784,
1.35841,
-0.014984
],
[
-1.198784,
-0.61678,
0.067791
],
[
1.861242,
-0.205565,
0.119219
],
[
1.295691,
-1.388343,
0.283342
],
[
-1.338239,
-1.59129,
-0.360954
],
[
-2.006088,
0.023293,
-0.127098
]
] |
[
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/9544/MD_7943848838592750672889544.json
| null |
{"conformation-identifier": "S0", "dipole-moment": [0.40136117987952113, -3.879974099585695, 0.07981902981470655], "electronic-spatial-extent": 248.5123, "isotropic-polarizability": [31.3730234, 0.207713425, 32.9999504, 31.3730234, 0.207713425, 32.9999504], "mulliken-charges": [[-0.807478], [0.573401], [-0.407189], [-0.807088], [0.393172], [0.36298], [0.332946], [0.359254]], "quadrupole-moment": [[-16.7845, -0.6135, 3.4287], [-0.6135, -24.53, 0.1989], [3.4287, 0.1989, -25.1097]], "rotational-constants": [11.3337839, 9.7957322, 5.2982681], "hash": "7943848838592750672889544853481290036921332578825237139892835590602333596604158419878305993840936276515337859175103700818725500418608658132924870272061889", "id": "MD_7943848838592750672889544"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000170395989530547679800
|
10001703959895305476798003498233646734565130273598417687853804907149157150897442243132701242781989127954102963024865487439716819288187740981653268883721669
| 2025-04-16T16:24:43
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,118.637802
|
[
[
-0.6093063295963819,
4.362329610854582,
-3.7059027148516384
],
[
1.004833818311846,
-10.111059641239333,
2.437018447380426
],
[
-0.3999582203295704,
8.927425356881526,
-0.4792169661386346
],
[
9.530023008392266,
38.49599711582377,
9.862475666491935
],
[
1.2129486205474989,
0.6932033979336949,
0.11197686336606179
],
[
-0.05590777615941631,
-4.939605130339698,
2.3152742181023656
],
[
-12.4082442420731,
-37.34785090190186,
-11.7203297587523
],
[
1.7256111209068554,
-0.08043985943475952,
1.1787042444017832
]
] |
[] | null | null | null | null | null | null | 41.063276
| 14.504032
| null |
CO_6479756035689654108626510
|
6479756035689654108626510653764992975880915060190583910914075340595391615815397324352402445997591665402951616562122474883662908718311395681491025583897142
|
217402662513144959918615601818521635438382617895095731486297232368439623365825766246867882840618117281463439109005883573314905306821181939570226098644569
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.153864,
-0.311589,
-0.034287
],
[
0.006589,
0.478911,
-0.11935
],
[
0.069161,
1.589406,
0.067984
],
[
-1.117854,
-0.305,
0.075868
],
[
1.959268,
0.244075,
-0.065025
],
[
1.266023,
-1.123073,
0.37909
],
[
-1.383296,
-0.928616,
-0.12056
],
[
-1.984315,
0.271625,
-0.165958
]
] |
[
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/7686/MD_8556648686567646825107686.json
| null |
{"conformation-identifier": "S0-S1", "dipole-moment": [-0.3890444323005363, -2.8933682738987874, -0.5021410822763898], "electronic-spatial-extent": 246.1782, "isotropic-polarizability": [31.3208488, -0.923279067, 27.3605734, 31.3208488, -0.923279067, 27.3605734], "mulliken-charges": [[-0.847975], [0.579117], [-0.327785], [-0.866741], [0.352673], [0.37044], [0.423463], [0.316808]], "quadrupole-moment": [[-16.4601, 0.1143, 2.4617], [0.1143, -26.1348, -1.1406], [2.4617, -1.1406, -24.6704]], "rotational-constants": [12.2706187, 10.4897823, 5.7210119], "hash": "8556648686567646825107686362825266146187745722515742662024911726660379567448628264699886637952676005967990376745523385663926864597694958451767477456665386", "id": "MD_8556648686567646825107686"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000133127019052369192416
|
10001331270190523691924169671342067547101701002405012778316307098044478464685580645893058304819153627728766309204558686958681460296620073725876500552983238
| 2025-04-16T16:08:56
|
DS_0upwmrh3apql_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -6,121.056304
|
[
[
4.007063138093901,
-2.8671445589117877,
0.3378116609999034
],
[
3.8771682014992637,
1.4503521507798183,
9.427434941626856
],
[
-3.2935307943979057,
-0.6469819979191795,
-4.1336206792192165
],
[
-1.965430460192036,
1.8138062519064573,
-3.719226482847607
],
[
-2.4021342777856747,
-0.39913906668520943,
-0.02232967583102557
],
[
-2.080942848279883,
1.0127479326643487,
-3.855384011032919
],
[
1.1909281456495269,
0.9809849801383623,
1.6172220270901163
],
[
0.6668789468348836,
-1.3446255891286611,
0.3480922706359681
]
] |
[] | null | null | null | null | null | null | 10.296236
| 4.481058
| null |
CO_6083115848077335962463105
|
6083115848077335962463105071798207914126640253114402230285623721545417476673645363415848529339371126339481518884672835890797732235426078577216180185914181
|
4536845691005215683337108327883103728130746596391554557880706658376782937024931870964177496489948767106929852349039623248293022874610219223803762100346331
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.160141,
-0.758919,
-0.053467
],
[
-0.04366,
0.026474,
-0.291164
],
[
0.170788,
1.102411,
0.384386
],
[
-1.203416,
-0.749322,
-0.010566
],
[
2.085801,
-0.285999,
-0.313422
],
[
1.421713,
-0.982031,
1.061609
],
[
-1.556934,
-1.379609,
-0.809852
],
[
-1.935617,
0.013263,
0.05946
]
] |
[
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/7226/MD_4018859413242258413877226.json
| null |
{"conformation-identifier": "S1", "dipole-moment": [-1.2968066670055662, -1.1747143532521669, -1.0905897059197316], "electronic-spatial-extent": 252.4753, "isotropic-polarizability": [37.4718492, 3.98801802, 31.3967668, 37.4718492, 3.98801802, 31.3967668], "mulliken-charges": [[-0.768125], [0.459945], [-0.341094], [-0.678764], [0.320554], [0.328335], [0.341595], [0.337552]], "quadrupole-moment": [[-16.5487, 1.3295, 3.3919], [1.3295, -28.9355, -0.9543], [3.3919, -0.9543, -22.3345]], "rotational-constants": [12.0826553, 8.878453, 5.5062447], "hash": "4018859413242258413877226975200139243911802837937248886061590038921542589794145570338494029703062889177866171064098065100418548854300683927289417915729623", "id": "MD_4018859413242258413877226"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.