WS22 -- ColabFit
Collection
Datasets from WS22 (https://doi.org/10.5281/zenodo.7032333) in ColabFit format
•
10 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002499801752292580638274
|
10024998017522925806382743353977818210898868379724200895132327333662084309282002897875030580916046011585458696615189024464812479084357420523852916188796283
| 2025-04-16T21:12:08
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.173373
|
[
[
1.4500851673698045,
1.220168948272901,
-0.3132455363113419
],
[
-4.543008679542692,
0.11894830825162042,
-0.07653250169336517
],
[
2.5755264785841776,
-0.37811648856203145,
0.1041368996447683
],
[
-3.7083781735107433,
-1.3814781443073731,
-0.18889400217554878
],
[
-1.794797259370592,
1.9257720595265344,
0.24761410300312237
],
[
4.086111927573404,
2.0259827809506974,
0.975100957859037
],
[
-0.8674461712639852,
-1.5839928255361755,
-0.6188704754705582
],
[
-4.376493512701246,
1.054794425884638,
1.1713629205354406
],
[
4.0431269814962665,
-1.453024401717452,
-0.7385261457769075
],
[
-1.4006522531239696,
0.1633052981165063,
-0.09995258261093651
],
[
3.8101276490876903,
1.015471091455587,
0.2866684999833341
],
[
0.3846219980319244,
0.8493218440951995,
-0.1393701222801927
],
[
0.5866483238206454,
-2.3806460727792773,
-0.6274157443636067
],
[
-0.6624744919007688,
0.6199360436951941,
0.11104360413872297
],
[
0.41217276275978265,
-0.14322286977862966,
-0.07828913117516147
],
[
0.004829201268227937,
-1.6732199461458646,
-0.014830743306806893
]
] |
[] | null | null | null | null | null | null | 4.663876
| 2.69579
| null |
CO_5032510472171887151536438
|
5032510472171887151536438842953457616646518512664394089698655834762522705041451029697714871259737480254369988917080303135182725860028763044542818147271910
|
5686357270997674407729338841768357475805172551643682549117297483996135946817992685832945267367430273307496800847383088967501926940531398467850689967596222
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.158351,
0.932401,
0.101827
],
[
3.117163,
-0.057007,
0.070373
],
[
2.530917,
-1.229937,
-0.027747
],
[
1.253877,
-1.009865,
-0.090757
],
[
0.931892,
0.330104,
-0.04683
],
[
-0.278319,
1.241557,
-0.077394
],
[
-1.578818,
1.129658,
-0.090185
],
[
-2.334657,
-0.091371,
-0.043394
],
[
-3.596281,
0.019789,
0.111293
],
[
-1.649871,
-1.244617,
0.01347
],
[
4.110241,
0.009174,
0.124554
],
[
0.557955,
-1.86704,
-0.119585
],
[
-0.072816,
2.39573,
0.088209
],
[
-2.162823,
2.011658,
-0.121072
],
[
-2.358805,
-1.893737,
0.170351
],
[
2.28696,
1.970707,
0.12048
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6337/MD_6698905777174152925846337.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [2.7358674732481, 2.7322818798769797, 0.208710523854307], "electronic-spatial-extent": 1665.2411, "isotropic-polarizability": [145.058994, -6.8359864, 83.0249512, 145.058994, -6.8359864, 83.0249512], "mulliken-charges": [[-0.591137], [0.068845], [-0.29435], [-0.134394], [0.263081], [-0.222537], [-0.32821], [0.456262], [-0.395031], [-0.520683], [0.254163], [0.228819], [0.189108], [0.245283], [0.411485], [0.369296]], "quadrupole-moment": [[-64.6438, 13.4501, 1.0661], [13.4501, -47.9855, -0.1837], [1.0661, -0.1837, -59.5658]], "rotational-constants": [3.9854269, 0.7413405, 0.6263552], "hash": "6698905777174152925846337343053445950689582663444678768640719108720540684987684602462084018630329578793359963343681231372593344227357480829748643451782242", "id": "MD_6698905777174152925846337"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002431589597202163167520
|
10024315895972021631675204099218308381769700870634121079633859945728421289525196541921399292106085169528516860485464849203268940020796007715010592936075889
| 2025-04-16T18:10:37
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.82138
|
[
[
-1.747462108647777,
-2.4444668834276353,
-0.7079354622798283
],
[
6.602205492535398,
-2.1429303591335924,
-0.2588441698199454
],
[
-1.816168119203328,
3.6059988803671836,
0.6466193180288043
],
[
3.204361472199784,
-2.6314049955832903,
-0.2856751283510827
],
[
0.42038790193551795,
-0.7650210096301074,
0.46515441720051
],
[
-3.4043884048937136,
0.6757323882194985,
0.5872471852985003
],
[
-2.0959129968302466,
1.016178350666167,
0.30466113521971483
],
[
4.731472176111801,
-2.512112776498431,
-1.2725179055108526
],
[
-2.586261916467849,
-1.6823402680963444,
0.6720755074022525
],
[
-0.9437649628163606,
0.5368873881625459,
0.4709599179723059
],
[
-3.992467239400641,
0.6971917968642614,
0.22325340950158046
],
[
-1.6240515984725494,
2.3825407705306976,
-0.2447702051813155
],
[
1.669113019333926,
-1.9138522170044097,
-0.40513169238555713
],
[
1.8375558454764498,
2.080147760166317,
-0.09130359539392859
],
[
0.029097489302166768,
1.1924391833042378,
-0.13116912417490312
],
[
-0.28371615300672776,
1.9050119910929022,
0.027376392473744834
]
] |
[] | null | null | null | null | null | null | 6.946097
| 3.150723
| null |
CO_6600525662591623427351053
|
6600525662591623427351053187117594023863062324579276728538354687087256415309708586267772707081643607215565191249493173991558790164309694528276472723839442
|
9816481292588028538498710058706905115494911887439256800964919213835830324375977823359367018680139764169258861010616003631072810618892998113846897992118839
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.217388,
0.920201,
0.137294
],
[
-3.106113,
-0.129064,
0.028544
],
[
-2.408342,
-1.338043,
-0.106167
],
[
-1.142077,
-0.934407,
-0.078937
],
[
-0.928711,
0.464021,
-0.024735
],
[
0.209477,
1.383965,
-0.05684
],
[
1.522031,
1.113469,
-0.075783
],
[
2.106259,
-0.128124,
0.067132
],
[
1.685819,
-1.238772,
0.121738
],
[
3.521861,
-0.154744,
-0.048293
],
[
-4.100074,
-0.134473,
0.065139
],
[
-0.330687,
-1.787682,
-0.061304
],
[
-0.242208,
2.472056,
0.015622
],
[
2.151078,
1.915425,
-0.102845
],
[
3.675252,
-1.127744,
0.033277
],
[
-2.537447,
1.837682,
0.110636
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4735/MD_1707604514112510927154735.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-2.5081539181048726, 4.527130315430953, 0.2806979437256945], "electronic-spatial-extent": 1640.0701, "isotropic-polarizability": [150.32683, 5.7116498, 84.1710922, 150.32683, 5.7116498, 84.1710922], "mulliken-charges": [[-0.597012], [0.050921], [-0.295923], [-0.142072], [0.233104], [-0.187504], [-0.324267], [0.466671], [-0.373107], [-0.576889], [0.264359], [0.259317], [0.203723], [0.255881], [0.392575], [0.370223]], "quadrupole-moment": [[-51.9417, -12.2945, -0.2447], [-12.2945, -53.1855, 0.1376], [-0.2447, 0.1376, -59.7428]], "rotational-constants": [3.8338854, 0.7655744, 0.6397315], "hash": "1707604514112510927154735767386027688780664673046947068675360154220081985177920600885861874901071451390225499030379470809782589497857009218455749322843305", "id": "MD_1707604514112510927154735"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002553519406559706357561
|
10025535194065597063575614548499943361084091325803515542473305047952656836717390173147750020500207478895977276325768471016323247087334265623942232803696457
| 2025-04-16T17:31:19
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.018831
|
[
[
-3.072607936149918,
2.8748442432142607,
1.6515022958437267
],
[
5.000073581695099,
8.951016004819708,
-0.2998645355466234
],
[
3.6384435353327986,
-2.377661484162055,
-0.516131227806564
],
[
0.6573549101786987,
3.80929738827527,
-0.21093921109128208
],
[
-1.6582991627868744,
1.7397705490330515,
-1.005691744200265
],
[
-0.6132902033844059,
-1.2368258951280968,
0.5240885367015192
],
[
3.5301434531267555,
3.148413638244451,
-0.12376357413770006
],
[
-5.500122761437675,
-2.0437108496145586,
0.0029982668889990353
],
[
2.445894205945308,
3.8956575739738435,
-0.16914386328210781
],
[
-3.415845397324633,
-2.5434368416198594,
-0.5557895770499911
],
[
-6.88220408667715,
-8.367307943788198,
-0.12891760864958327
],
[
-0.22457099731259492,
-3.1679597857689545,
0.7978153347012885
],
[
0.6262245005892646,
1.9588987768863002,
-0.16252090579440448
],
[
-0.8730644956851549,
-4.463179765773259,
-0.03498757938626483
],
[
4.480136143367383,
1.2154263931999492,
0.6892611760258928
],
[
1.8617347105230981,
-3.3932420017918545,
-0.4579157317945657
]
] |
[] | null | null | null | null | null | null | 10.834814
| 4.744736
| null |
CO_1310963495738155938425600
|
13109634957381559384256008180108682770199919612054683468555402095442841199894757612889033902658180824775771378548704764267723415244800222515560463281900619
|
1334388018070388024663969946418800942730846730368908724191503764751891272994949601984070459313579742515678271615597894654687875797396929473880637484093703
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.71364,
-0.998566,
-0.183932
],
[
-3.043733,
-0.844757,
0.0389
],
[
-3.493688,
0.450131,
0.16525
],
[
-2.272989,
1.071697,
0.076732
],
[
-1.145905,
0.223323,
-0.020461
],
[
0.228027,
0.573208,
-0.093483
],
[
1.202195,
-0.323953,
-0.098779
],
[
2.718414,
0.042342,
-0.016812
],
[
3.021582,
1.158606,
-0.083146
],
[
3.440786,
-1.019237,
0.189772
],
[
-3.659017,
-1.50934,
0.032418
],
[
-2.194552,
2.276934,
-0.064423
],
[
0.408828,
1.578837,
0.091807
],
[
0.990496,
-1.289985,
-0.057007
],
[
4.307214,
-0.879829,
0.355725
],
[
-1.301007,
-1.828563,
-0.338302
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4088/MD_7868487472539153545804088.json
| null |
{"conformation-identifier": "trans_1", "dipole-moment": [1.8005249955519407, -3.962238314312584, -0.04507404010878682], "electronic-spatial-extent": 1982.1107, "isotropic-polarizability": [148.90816, -6.94333114, 79.270836, 148.90816, -6.94333114, 79.270836], "mulliken-charges": [[-0.596642], [0.024131], [-0.293818], [-0.175108], [0.231708], [-0.143175], [-0.410156], [0.452357], [-0.315319], [-0.527178], [0.280815], [0.195388], [0.246044], [0.23175], [0.420772], [0.378432]], "quadrupole-moment": [[-59.2374, 0.79, 3.69], [0.79, -52.0726, 0.6367], [3.69, 0.6367, -59.0023]], "rotational-constants": [5.0035974, 0.5710269, 0.5147475], "hash": "7868487472539153545804088473905370189127765241894583574714218335191529099950389442264336755560341752758031221802113002110669491755540627447377325141780863", "id": "MD_7868487472539153545804088"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002572115858924052153460
|
10025721158589240521534602156368804365623125185404546480571038458483894841100161900484700487967462456571066168885728729450800600533931936641781718286798052
| 2025-04-16T20:33:21
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,377.327423
|
[
[
0.08451007088561346,
-0.12099737507023282,
1.8936827825167366
],
[
-3.025737281024687,
2.286064731522269,
-1.4356135044081682
],
[
-0.07611279472253818,
0.27597347985010034,
-0.06554483853501783
],
[
1.2315108581014305,
-2.5886460495229118,
1.377186869358898
],
[
-0.4610088209886621,
1.6365887115751454,
-1.0549983658315014
],
[
1.0767665126106487,
0.1736521393843309,
-2.4925455973455204
],
[
-1.4173920923630141,
-2.453323821513306,
-0.15912370645261492
],
[
-0.3389897921452866,
3.5267137550339784,
-0.32534772150910424
],
[
0.7572621385200605,
-0.716723391941724,
-0.34012267186524364
],
[
-3.187287080945033,
-0.5492416443687613,
0.3754819300048946
],
[
1.1035670292737723,
-1.1274008007794718,
-0.01525368986831781
],
[
-0.1615175068576552,
0.6446593142429625,
0.24352373409912406
],
[
1.2219961288407026,
-0.929356189051652,
-0.5668319532954446
],
[
0.22004991711385924,
-1.083298812981277,
1.5134678619447186
],
[
1.9094722389776846,
0.1774964022405005,
0.6349890332073322
],
[
1.0629105261451794,
0.8478395513800491,
0.4170498894013028
]
] |
[] | null | null | null | null | null | null | 4.054894
| 2.133557
| null |
CO_1665086897510903223733489
|
1665086897510903223733489074413836194819539763561137579262592674781544006912224979283582861098293218720525874090229095851097175097256770038658521583977274
|
12155352848243224180990739492345306097956078390070835188725973039832459159390122507461677534744315786387657679868217812358770245207720388025500120787943583
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.204415,
-1.008984,
0.340483
],
[
2.592369,
-1.21991,
0.420878
],
[
3.209922,
-0.154218,
-0.064398
],
[
2.25505,
0.80429,
-0.385408
],
[
1.018854,
0.342724,
0.098746
],
[
-0.209977,
1.053539,
0.083845
],
[
-1.45678,
0.700664,
0.520417
],
[
-2.317443,
-0.119114,
-0.378554
],
[
-2.027652,
-0.674742,
-1.403984
],
[
-3.559773,
-0.008709,
0.065977
],
[
2.895675,
-2.013642,
1.040116
],
[
2.552385,
1.627668,
-1.001715
],
[
-0.379781,
1.845151,
-0.687931
],
[
-1.839198,
0.869013,
1.492462
],
[
-4.296583,
-0.385573,
-0.500257
],
[
0.414914,
-1.682677,
0.381769
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0312/MD_1662469495512672066380312.json
| null |
{"conformation-identifier": "cis_1-trans_1", "dipole-moment": [-1.146247296850774, -0.8812896805022494, 1.5321945886180515], "electronic-spatial-extent": 1733.4055, "isotropic-polarizability": [202.02977, -9.75280422, 76.3810457, 202.02977, -9.75280422, 76.3810457], "mulliken-charges": [[-0.591358], [0.087985], [-0.313601], [-0.129339], [0.259641], [-0.172767], [-0.452825], [0.42631], [-0.361719], [-0.527647], [0.257694], [0.242236], [0.231012], [0.256515], [0.404595], [0.383266]], "quadrupole-moment": [[-59.021, -0.803, 1.6579], [-0.803, -49.9383, -5.7157], [1.6579, -5.7157, -59.9352]], "rotational-constants": [4.0988277, 0.6632371, 0.6312738], "hash": "1662469495512672066380312717876604244869955509325498782267862588848120653383276885614087349439404910614972482114366146452683276552534573708898245254118614", "id": "MD_1662469495512672066380312"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002599562602675510793141
|
10025995626026755107931416876973471054135530686192744921116968727448371846489571569627589498512428289919469217283390097499518559913955577341994809669252693
| 2025-04-16T16:04:01
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.25428
|
[
[
-0.04353151130538015,
1.8918517452933588,
0.27496617283570063
],
[
-0.38162182852617443,
-2.567291747598116,
0.6036866167792048
],
[
0.46367978637443724,
-0.42598622316976636,
0.4688399915352421
],
[
0.036539703278379784,
0.13108078105117352,
-0.4824687952762428
],
[
0.713445851766942,
4.126813579283273,
-1.363109459441287
],
[
-0.9592625990053846,
-6.307786143285615,
0.6382641051225456
],
[
1.0259374890462702,
-0.6279437462230102,
-0.6021279622836476
],
[
-0.43799476877014115,
-2.0018247932662345,
-1.1479796578231023
],
[
0.766590976982021,
1.2747640731404402,
0.38425499868730384
],
[
2.2564131693690044,
1.567393882780844,
0.7379308324221826
],
[
0.38929379633057354,
1.269503594934657,
-0.772564730781083
],
[
0.8204925723328309,
-1.4808216324476595,
0.701792684122385
],
[
-0.015228081675292592,
1.9785187665095665,
0.03821246335691476
],
[
-1.2844684984334371,
2.41716582429281,
0.36163869621386346
],
[
-3.168223683854507,
-0.5199883976033949,
-0.06775243960884463
],
[
-0.18206247675429058,
-0.7254495122702537,
0.22641648413886428
]
] |
[] | null | null | null | null | null | null | 6.412155
| 2.303531
| null |
CO_1937393141634638130308061
|
1937393141634638130308061147615136779841280468309500828050605709559315559635391006175272201455517333301169214359466127531935335645810122172979478110267020
|
3963684303750748041798654835894525889652599682504942069571940641677144938922751067378692760686012042829845490228758864956336079290042044322472275119017735
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.796601,
-1.047329,
0.153972
],
[
-3.147789,
-0.782385,
0.113706
],
[
-3.451117,
0.457035,
-0.160002
],
[
-2.242755,
1.091225,
-0.209563
],
[
-1.182957,
0.16937,
0.030872
],
[
0.25783,
0.596353,
-0.002336
],
[
1.242272,
-0.372417,
0.083821
],
[
2.667508,
0.076303,
0.070283
],
[
3.065856,
1.175613,
0.256764
],
[
3.4741,
-0.996364,
-0.317044
],
[
-3.811229,
-1.6372,
0.42872
],
[
-2.302162,
2.176339,
-0.533457
],
[
0.608972,
1.571072,
-0.068898
],
[
1.296893,
-1.54542,
-0.009684
],
[
4.482606,
-0.714877,
-0.285945
],
[
-1.285011,
-1.863161,
0.402921
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9440/MD_3996756843466890412919440.json
| null |
{"conformation-identifier": "trans_1", "dipole-moment": [0.7206205500343136, -3.268289149276873, 0.418344689017106], "electronic-spatial-extent": 2031.753, "isotropic-polarizability": [162.617042, -6.05198322, 83.337346, 162.617042, -6.05198322, 83.337346], "mulliken-charges": [[-0.594826], [0.096274], [-0.295601], [-0.17131], [0.232088], [-0.182143], [-0.340374], [0.445244], [-0.331379], [-0.562564], [0.223466], [0.217426], [0.273606], [0.215071], [0.396829], [0.378193]], "quadrupole-moment": [[-61.0987, 1.9517, -3.1012], [1.9517, -52.1256, -3.6728], [-3.1012, -3.6728, -59.8432]], "rotational-constants": [4.7897891, 0.558428, 0.50503], "hash": "3996756843466890412919440929847206681479098648231493039065686928683822902089418774019724979943170528665887977447810262873924538837994470892062982034978281", "id": "MD_3996756843466890412919440"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002513851269419401426752
|
10025138512694194014267522380452729463254393607783905907698232874034733081003264413985418723117355869365183365585012928748088269705506343182009034915965962
| 2025-04-16T16:08:30
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.979243
|
[
[
3.96904988385301,
-2.9400527813830433,
-0.33030475805416076
],
[
-0.7377286922479211,
0.41370344364689465,
-1.7329022568286345
],
[
-0.9029926057542622,
-0.10786566852195263,
0.5262755175235325
],
[
1.9036974886063487,
-3.1477963676639793,
0.24747608615557276
],
[
-2.1025140999363527,
3.1486876664786507,
0.28981208565444017
],
[
2.0207310444975533,
1.3786878797091109,
-0.19069377477772284
],
[
-3.82853706023666,
1.0752195309259684,
0.12505102861314676
],
[
1.0853791444210925,
-3.887543890550797,
-1.105344741806051
],
[
0.42920791897180677,
2.6413653485403166,
0.19747619211797884
],
[
1.4941898291158655,
0.07726912290839785,
-0.01741053735476327
],
[
0.716609543469118,
1.796206018519425,
0.7364553788429202
],
[
-0.633862324136297,
0.9261507426251054,
-0.08691898938051201
],
[
-0.46143264172543696,
-2.539922245682334,
0.2583933524941379
],
[
1.9956562012274686,
0.9507195926836074,
0.1461998479288487
],
[
-2.267121147864974,
0.26722401389981676,
0.5263679229911356
],
[
-2.6803324822603605,
-0.05205250897933632,
0.4100675944580568
]
] |
[] | null | null | null | null | null | null | 4.950391
| 2.704364
| null |
CO_1248004242216828473164135
|
12480042422168284731641357123462860871047180011121097913840906950197295146108983906783484080223406387902987906635352153331931496280232333080357631148621707
|
3686117990119107238312124901618233969870981414325649496487606710570068378714303827552257641965110446479808393974126006461879264568944433567842408212977105
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.672565,
-0.901416,
-0.160505
],
[
-2.987722,
-0.949228,
0.085269
],
[
-3.410331,
0.327574,
0.130774
],
[
-2.346552,
1.155687,
0.01896
],
[
-1.169581,
0.329141,
-0.129999
],
[
0.217464,
0.639266,
-0.070648
],
[
1.212541,
-0.317587,
0.075173
],
[
2.600584,
0.075184,
0.08869
],
[
3.106245,
1.123337,
-0.068722
],
[
3.350715,
-1.089501,
0.067236
],
[
-3.577619,
-1.905915,
-0.127239
],
[
-2.288547,
2.189256,
0.242393
],
[
0.49254,
1.785233,
-0.163463
],
[
0.743065,
-1.350007,
0.152712
],
[
4.336134,
-0.935404,
-0.119657
],
[
-0.857259,
-1.565311,
-0.336591
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9978/MD_6234707524528410102819978.json
| null |
{"conformation-identifier": "trans_1", "dipole-moment": [0.5404438578654398, -2.8125300053376714, -0.5843913123046031], "electronic-spatial-extent": 1958.0776, "isotropic-polarizability": [166.498841, -1.88372056, 84.785278, 166.498841, -1.88372056, 84.785278], "mulliken-charges": [[-0.563143], [0.071924], [-0.316292], [-0.124756], [0.211324], [-0.149669], [-0.358975], [0.471048], [-0.326047], [-0.56856], [0.237047], [0.240404], [0.23143], [0.193131], [0.400269], [0.350867]], "quadrupole-moment": [[-64.12, 0.8209, 0.3087], [0.8209, -52.0921, 1.6595], [0.3087, 1.6595, -59.6912]], "rotational-constants": [4.8245496, 0.5841895, 0.5227217], "hash": "6234707524528410102819978614800267154499057324235345052250106345074725019278570714662131477805586870412079760647870280268719515601884355389221765272575034", "id": "MD_6234707524528410102819978"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002520094281948686530044
|
10025200942819486865300449550040402567063761689483313983012356831846973897244083088793814515004357153941929631290653087449151906219116552740092808883162294
| 2025-04-16T21:51:00
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.308482
|
[
[
0.48493623209174913,
-1.2601899259846292,
-0.24351545514515402
],
[
-0.7438897766638324,
-7.080060339346632,
-1.418795452194041
],
[
2.7815996702019987,
2.8244935477854662,
-0.0508444501866827
],
[
-0.87331481834308,
2.0389263341289388,
0.3129028081858136
],
[
0.36071237896656166,
-0.6426445973700144,
0.01402825041453463
],
[
-0.007730229014635221,
0.25186367464930154,
0.36014807312266855
],
[
1.6487429873342216,
0.07367096610005702,
-0.4283918506519067
],
[
0.4922215573191269,
1.839705545294561,
-0.1921832665832822
],
[
-3.166398765857977,
0.1040431572032322,
-0.38370632515401254
],
[
-0.35784801515916437,
-4.557634043084554,
-0.20255000819387944
],
[
-1.0556609906815475,
2.011880585593251,
0.9933720950500858
],
[
-0.7718710469981307,
-1.0654741222397162,
0.24121565429202163
],
[
0.02310136690076348,
1.5585487717722735,
-0.4156491006739935
],
[
-1.366699851516401,
0.9956918476680652,
0.36993240831920227
],
[
1.9400894562651274,
1.3648122500112407,
0.6010811631161489
],
[
0.6120097937331449,
1.5423662963970852,
0.4429554048604022
]
] |
[] | null | null | null | null | null | null | 7.259036
| 2.420301
| null |
CO_9515725599030264243120375
|
9515725599030264243120375050345266908982617195612518952072653402602626966245288302869559057195193760185646171552582227536809834041649031519185505503254430
|
10253966422062333533123699627954692091857685043084095641337851777210952116266849516357211796663994567401615134750817618128758063875892745608190270094387557
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.046613,
-0.831165,
-0.016768
],
[
2.366269,
-1.085626,
-0.062067
],
[
3.131112,
-0.102701,
-0.025972
],
[
2.323505,
0.954588,
0.027724
],
[
0.976533,
0.537066,
0.065335
],
[
-0.197159,
1.292153,
0.046522
],
[
-1.532198,
1.115001,
-0.026801
],
[
-2.288441,
-0.089762,
0.001152
],
[
-3.465103,
-0.138472,
-0.091907
],
[
-1.609523,
-1.182776,
0.143008
],
[
2.771863,
-2.152722,
-0.341606
],
[
2.752059,
1.990706,
-0.014666
],
[
0.108742,
2.29767,
0.136828
],
[
-1.992791,
1.979233,
-0.409301
],
[
-2.351995,
-1.886974,
0.008523
],
[
0.317008,
-1.558867,
-0.163184
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2697/MD_9798621864864049182572697.json
| null |
{"conformation-identifier": "cis_2", "dipole-moment": [0.35591481839209005, -1.6563152708232722, -0.6964701497089698], "electronic-spatial-extent": 1590.1474, "isotropic-polarizability": [150.147039, -4.2469268, 83.9067854, 150.147039, -4.2469268, 83.9067854], "mulliken-charges": [[-0.582877], [0.104262], [-0.279688], [-0.162179], [0.211493], [-0.195671], [-0.32255], [0.455804], [-0.363549], [-0.547602], [0.19805], [0.218129], [0.228107], [0.240367], [0.398596], [0.399308]], "quadrupole-moment": [[-77.1626, 3.2841, -0.2043], [3.2841, -43.6154, 0.7895], [-0.2043, 0.7895, -58.9414]], "rotational-constants": [4.1766694, 0.7810842, 0.6596565], "hash": "9798621864864049182572697706327490840302603478098051343300651997919146506261881204185980786640712888232280795064155712918020890397173806796424906478041365", "id": "MD_9798621864864049182572697"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002552465564468183439728
|
10025524655644681834397282631385379840532520439121005155876196313995749970230358563607216180857226259291753688525556888309853241885955238239493603752404753
| 2025-04-16T15:44:34
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.859303
|
[
[
-0.2800159748028808,
-0.14292709000698095,
-0.1885350246745265
],
[
1.2870320945279743,
-2.250359145711886,
-0.0055439166795884535
],
[
1.7814035573535096,
0.8891496290736027,
0.4080341599500461
],
[
4.280626311053096,
0.03906051620705919,
-0.5918958436636931
],
[
-4.343334913655384,
0.6441019503791062,
0.371057420461784
],
[
-3.8264314805583384,
-5.3546458050300085,
-0.5334959995151576
],
[
0.992369364600303,
-3.113118349165289,
0.9204369788339463
],
[
2.1095597982972696,
4.829589402045115,
-1.5045685520697858
],
[
-0.20918499844698013,
-1.2683632590139196,
0.5040241060896644
],
[
1.1484501183813107,
2.799984964398099,
0.17743258744623483
],
[
-0.20638671200511982,
2.7774017777405393,
-0.08645829901642978
],
[
0.11627924548259617,
-0.8170101666138472,
0.08739505494482422
],
[
1.5259796753867358,
6.487524959344276,
0.22724792765899435
],
[
0.2427170245967553,
0.9649427841819948,
-0.09056044357545372
],
[
-2.3779142236574744,
-4.267532656839832,
0.2505723635182787
],
[
-2.2411488865533715,
-2.2177995624101023,
0.054857377446713165
]
] |
[] | null | null | null | null | null | null | 6.668451
| 3.308691
| null |
CO_8675380618428613983211811
|
8675380618428613983211811632052171187807604879991238228663649863829607477965162752312184023161826497092888028138047703835722975795173515741064351573102219
|
7865309050772235134580014483718749812403587875560766134792070053413103460801417168053151782039481213148316618630735264486788115299233309505234636625166216
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.061657,
-0.797433,
-0.016297
],
[
2.313138,
-1.192964,
0.01246
],
[
3.088934,
-0.138733,
-0.005592
],
[
2.261461,
0.969526,
0.030637
],
[
1.029618,
0.530215,
-0.032168
],
[
-0.118072,
1.386573,
0.009029
],
[
-1.48419,
1.19497,
-0.041112
],
[
-2.131571,
-0.236174,
0.041009
],
[
-1.556776,
-1.28556,
-0.018761
],
[
-3.448511,
-0.095921,
0.001637
],
[
2.572371,
-2.343004,
0.036428
],
[
2.599522,
2.018208,
-0.000192
],
[
0.315153,
2.243255,
0.054277
],
[
-2.277304,
1.907654,
0.053526
],
[
-3.662739,
-0.963451,
0.08941
],
[
0.20605,
-1.2203,
0.089177
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/3965/MD_4090642313924497579403965.json
| null |
{"conformation-identifier": "cis_1", "dipole-moment": [-3.0927954401037034, -0.2562661464555321, 0.5293330986452482], "electronic-spatial-extent": 1577.0817, "isotropic-polarizability": [135.962883, -6.68338252, 83.5977361, 135.962883, -6.68338252, 83.5977361], "mulliken-charges": [[-0.587734], [0.083055], [-0.333028], [-0.149421], [0.207948], [-0.17074], [-0.35324], [0.445806], [-0.402829], [-0.483171], [0.217979], [0.219347], [0.259305], [0.244313], [0.403408], [0.399004]], "quadrupole-moment": [[-63.4101, 2.3695, -0.9168], [2.3695, -48.7808, -0.3154], [-0.9168, -0.3154, -59.2538]], "rotational-constants": [3.9100045, 0.8018488, 0.665568], "hash": "4090642313924497579403965472130854185124379459364007607457144992042806608670580130001792384902676776769915883663447479096783718304258934209927116002689829", "id": "MD_4090642313924497579403965"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002597434129585898738579
|
1002597434129585898738579018342266692373282879309822966035334242130283001201107423801250035293400594453326024639180127315670425926982710142546711002613213
| 2025-04-16T20:11:35
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.26908
|
[
[
-3.1018804661931645,
4.647948534878402,
-0.8498256775796595
],
[
0.4593135894636371,
-1.5692018314928398,
0.555145875523305
],
[
-0.15520503585486406,
0.48587221668902836,
-0.0003065784072617738
],
[
-0.7397318905762152,
0.6835767228171117,
-0.45459530560977746
],
[
3.9243369503894887,
2.292204887153921,
-0.13787219725444036
],
[
-5.524859607413072,
4.041725472859916,
-0.3236907994294683
],
[
6.662498903149719,
-2.2386203603135395,
0.553630261303977
],
[
-0.9539874140863377,
-2.7372110557613887,
-1.5024015744346937
],
[
0.5895885866097802,
0.20422940172000523,
0.348949270927049
],
[
1.6651642668226814,
3.7207040961539923,
0.8340992131597876
],
[
-0.5306844976001901,
-0.42526297169406424,
-0.17804888100729357
],
[
0.4906633142001646,
-1.4995478035746121,
0.24607668582427084
],
[
-1.3398563974211972,
-0.6350847811097678,
0.3727753805436709
],
[
-0.4984456337761143,
-1.9482173836027685,
0.05195454992770371
],
[
-2.600707097061196,
-1.5813165636767426,
-0.17920711180990417
],
[
1.6537924807689561,
-3.4417984782025046,
0.6633169397448093
]
] |
[] | null | null | null | null | null | null | 7.050306
| 3.021866
| null |
CO_6102942095520251000263648
|
6102942095520251000263648157888118344352435092655875119900838014048383092208762225980646913444737273527184014549959904203415578871198245540006658903569706
|
3523420727824804468227105516729259842423294154316901799697284199101544719781429477130427115239292984010044067690790609803050106530124611856647532281405732
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.778938,
-1.063327,
0.082222
],
[
-3.131342,
-0.76819,
0.024747
],
[
-3.405082,
0.487589,
-0.068343
],
[
-2.192353,
1.119581,
-0.071133
],
[
-1.208358,
0.167904,
0.012239
],
[
0.279315,
0.457513,
-0.00465
],
[
1.191103,
-0.397616,
-0.001714
],
[
2.645087,
0.09814,
0.059359
],
[
2.989389,
1.236433,
0.101684
],
[
3.510244,
-1.015576,
-0.133219
],
[
-3.839071,
-1.54805,
0.190685
],
[
-2.185313,
2.238636,
-0.19884
],
[
0.709263,
1.494721,
-0.093342
],
[
1.146857,
-1.434416,
-0.004844
],
[
4.452589,
-0.556355,
-0.098191
],
[
-1.348628,
-1.877981,
0.261999
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/7772/MD_8251099090719362991537772.json
| null |
{"conformation-identifier": "trans_1", "dipole-moment": [1.0182073634445772, -3.14854456955494, 0.4298905269044049], "electronic-spatial-extent": 1997.6299, "isotropic-polarizability": [141.088687, -4.67735035, 80.9010912, 141.088687, -4.67735035, 80.9010912], "mulliken-charges": [[-0.603508], [0.079653], [-0.298977], [-0.156313], [0.234695], [-0.17839], [-0.339599], [0.453165], [-0.321558], [-0.552977], [0.22794], [0.217809], [0.242352], [0.225815], [0.38957], [0.380321]], "quadrupole-moment": [[-60.9795, 4.0262, -1.232], [4.0262, -52.7144, -1.9859], [-1.232, -1.9859, -59.3787]], "rotational-constants": [4.8776797, 0.5706178, 0.5117717], "hash": "8251099090719362991537772777873590437763472296482227876836815032563656172735345987096105466259412388932727818806187149932809064448103590636800113185970823", "id": "MD_8251099090719362991537772"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002615409649445869963488
|
10026154096494458699634881403412691132429157475390751714634341966361094442949861163782598455083100240012257018582467110243000612159151418790272149349251301
| 2025-04-16T18:22:11
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.199895
|
[
[
-4.322010487955785,
-1.4286487958143492,
-1.657116249388577
],
[
3.3610096171491457,
0.8569177586516381,
0.447215260921451
],
[
-0.39942029400981777,
-0.2870581250406677,
-0.3646483273812934
],
[
1.5160083181057993,
0.48095168981675873,
0.8109514635479624
],
[
-0.6611276963515248,
-0.6873536227558856,
-2.9834986235125607
],
[
-0.9973501067216339,
-1.367292388079111,
-2.786271519922723
],
[
2.239415191316734,
-0.12516441428708372,
0.4924615441401083
],
[
-0.3800582375114799,
-1.3652753572128173,
-4.10354262238131
],
[
1.0462062195595092,
0.9405752515445646,
2.0269942017310445
],
[
-0.7085322154526349,
0.464203108825075,
0.679707160300363
],
[
-0.6812554275369018,
-0.10504388219211536,
0.1826319762276928
],
[
-0.08720381625032464,
-0.9861326897351005,
-0.9398767340866235
],
[
-0.36533321798953217,
0.3377373046803965,
2.2542143614698915
],
[
-1.6244843152281863,
0.8322070865120849,
1.5642513769732993
],
[
0.6034243127779565,
-0.2713843682470024,
0.06568609497325133
],
[
1.460712156098676,
2.710761494755689,
4.310840687810097
]
] |
[] | null | null | null | null | null | null | 5.297665
| 2.504715
| null |
CO_3602563574381925352366298
|
3602563574381925352366298683856045116797002911767582668554467014893334606264899886820677214138144884942477856387391891250617720161299221200716434019203715
|
4835590553866380710009763715051472723911614936032315974621578335692792907415871379718352773211489224158655544490520363891102746739455935825970017245709143
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.705081,
0.379572,
0.582364
],
[
-3.076841,
0.157074,
0.271469
],
[
-3.145126,
-0.631472,
-0.75729
],
[
-1.876193,
-0.965473,
-1.052938
],
[
-0.932064,
-0.37692,
-0.172278
],
[
0.503037,
-0.28381,
-0.271346
],
[
1.290886,
0.449732,
0.486584
],
[
2.744393,
0.302448,
0.561489
],
[
3.465676,
0.616934,
1.432698
],
[
3.246659,
-0.25637,
-0.613478
],
[
-3.800966,
0.780488,
0.746638
],
[
-1.579746,
-1.45958,
-1.932993
],
[
0.914342,
-0.784221,
-1.236229
],
[
1.102009,
1.211011,
1.171848
],
[
4.178501,
-0.051015,
-0.604303
],
[
-1.354374,
0.805695,
1.322518
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2019/MD_3983401074953160468382019.json
| null |
{"conformation-identifier": "cis_3-trans_2", "dipole-moment": [-0.2347737788170704, 1.5986296317006836, 0.48465961670436924], "electronic-spatial-extent": 1974.3463, "isotropic-polarizability": [151.18723, 11.6801842, 54.6217863, 151.18723, 11.6801842, 54.6217863], "mulliken-charges": [[-0.598985], [0.070515], [-0.293859], [-0.157987], [0.241592], [-0.193811], [-0.34093], [0.426857], [-0.322596], [-0.559205], [0.244042], [0.230435], [0.245049], [0.236934], [0.402511], [0.369437]], "quadrupole-moment": [[-62.602, -6.4237, -13.4705], [-6.4237, -57.0759, 2.1695], [-13.4705, 2.1695, -57.5513]], "rotational-constants": [5.0894697, 0.5754955, 0.519914], "hash": "3983401074953160468382019248852419705642028769289088189172179474045576092157013156434414658253996755150709059555351869243443132821698033469179212687910986", "id": "MD_3983401074953160468382019"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002608487834192253439606
|
10026084878341922534396060599268110021315247441054101828130881619982997356601900085315094521628725993014065757432773729820724553121335299430209732597668029
| 2025-04-16T17:26:05
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.701186
|
[
[
0.32941412772645634,
-0.4366523955192911,
-0.04967197546947778
],
[
-5.568789948327093,
-1.9178158304951405,
-0.2705556500968128
],
[
-1.068460304941243,
0.11622406959682097,
-0.16508871849903778
],
[
-1.0402404361819713,
-3.782255547817232,
0.4161029519021875
],
[
-1.3972852899618968,
3.5440676766848846,
-0.6942530253152828
],
[
0.26451535613354465,
2.493987935108902,
0.3403103624366132
],
[
-2.505040390080928,
-0.9770941803049078,
0.6518952742789663
],
[
-0.9562094647630563,
0.187609787290786,
0.21070791460086558
],
[
2.7520076033887544,
-0.8451241573220372,
0.6191088682072349
],
[
-1.8887500686128467,
-0.06584884583856224,
-1.1674293375361289
],
[
6.103513032802414,
0.9826544492041389,
0.6950045589318764
],
[
2.2958184191624915,
1.1737312670136788,
-0.15642358475068463
],
[
1.1676462358457282,
-1.619679488023199,
0.09059103970969068
],
[
1.8555400474926378,
-0.6022957525122445,
-1.1199257795198247
],
[
0.5514246142689754,
0.6070659212391212,
0.48611179213341504
],
[
-0.8951034311078179,
1.1414250916942816,
0.11351530898640023
]
] |
[] | null | null | null | null | null | null | 6.221054
| 2.641944
| null |
CO_3691066651954856195476138
|
3691066651954856195476138241897482729647124303946988153586687232499162181735105471402738294566007460168043128322056652038756838061459604073290405489699304
|
2306148546340046102915925484543940374824432493288659900672766143847821162467494463246444035539706371707775981480288264671346939492246553899091435830710909
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.232212,
0.944816,
-0.066226
],
[
3.133822,
-0.045329,
-0.089142
],
[
2.584956,
-1.238814,
-0.029124
],
[
1.224578,
-0.95674,
-0.025858
],
[
0.975292,
0.353728,
-0.006424
],
[
-0.224771,
1.204915,
0.098097
],
[
-1.559054,
1.104724,
0.189615
],
[
-2.422992,
-0.089672,
-0.012104
],
[
-3.615646,
0.003177,
-0.32334
],
[
-1.743184,
-1.257543,
0.256674
],
[
4.035187,
0.208003,
0.139543
],
[
0.342584,
-1.711184,
0.044198
],
[
-0.103065,
2.342941,
0.163573
],
[
-2.29566,
1.916014,
0.547417
],
[
-2.333602,
-1.988943,
-0.048606
],
[
2.609425,
1.838898,
-0.281609
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8075/MD_4028869897333058181768075.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [2.401022913860153, 2.8054350710418627, 0.04060662328749714], "electronic-spatial-extent": 1705.5139, "isotropic-polarizability": [142.841526, -6.22525844, 82.7321225, 142.841526, -6.22525844, 82.7321225], "mulliken-charges": [[-0.582585], [0.058517], [-0.316488], [-0.12759], [0.237336], [-0.20325], [-0.331072], [0.43606], [-0.356873], [-0.534781], [0.257407], [0.244628], [0.213292], [0.232482], [0.405431], [0.367487]], "quadrupole-moment": [[-62.5731, 14.9961, -2.4249], [14.9961, -49.4863, 0.9259], [-2.4249, 0.9259, -59.7221]], "rotational-constants": [3.9702055, 0.7151345, 0.611679], "hash": "4028869897333058181768075081330044118595424998863914724198631501947985877842443699421535458630500128102044932922235082315585083937889286611233491714860246", "id": "MD_4028869897333058181768075"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002682652500431131933054
|
10026826525004311319330547739127860697059739501409210405347207205218933599402668885592392932193419309464864729375009264430763557762193199193636692478833138
| 2025-04-16T17:54:59
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.380199
|
[
[
1.5308431751785538,
-0.7938447792305205,
0.20563574403134413
],
[
0.5176543496487468,
2.900045739053464,
-0.6388863122221544
],
[
2.8692728671469703,
-1.2385904436093425,
1.2561965391128507
],
[
-4.681205864307011,
5.700271204493289,
-1.1537167158139412
],
[
0.615808445209368,
-0.4031837213651126,
-0.45777992609621315
],
[
-4.3478200498241515,
-0.595122218874499,
0.5030490407158809
],
[
4.2644028008625785,
0.7970645209937357,
0.46027543936431337
],
[
-2.2400441347080826,
-2.997185637041723,
-1.856573785453252
],
[
2.5493128934776603,
3.6336884846957807,
0.7856817306160997
],
[
0.6083323955082339,
-3.7315636155030654,
-1.5219278216164243
],
[
-1.937995189443163,
-0.1308244934326239,
-0.23122444809038661
],
[
2.605271834601053,
-3.037575568136896,
0.07369816837738703
],
[
1.5799561926998709,
-0.33451653447569435,
-0.11164596231763348
],
[
-1.3369871485167366,
-1.2225512815553619,
-0.056426367779214205
],
[
-2.402588231858018,
3.8145876912841747,
2.1036329928520874
],
[
-0.19421433567587282,
-2.360699398717679,
0.6400117357413311
]
] |
[] | null | null | null | null | null | null | 7.465778
| 3.425649
| null |
CO_7298826783060048393940332
|
729882678306004839394033200043799985890424242600850699785903235605276427433559452374852582423218148660050032739581315521527854568880821896480986153715343
|
13171925898832222355641742305441398862318663804053137872322061754690810083595452841245917298362321555654989633038130430853485156262156150013378621357062169
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.240342,
0.975331,
-0.065042
],
[
-3.119911,
-0.096251,
-0.025267
],
[
-2.60255,
-1.259036,
-0.024967
],
[
-1.192887,
-1.05531,
0.115035
],
[
-0.963606,
0.354295,
0.046346
],
[
0.205623,
1.289819,
-0.009015
],
[
1.503585,
1.114789,
0.070921
],
[
2.277276,
-0.175807,
0.075516
],
[
1.699217,
-1.301722,
-0.053728
],
[
3.630417,
0.010728,
-0.040296
],
[
-4.118289,
0.173197,
0.088856
],
[
-0.491024,
-1.756893,
0.092185
],
[
-0.309095,
2.286912,
-0.023959
],
[
2.215112,
2.01522,
0.080545
],
[
4.105671,
-0.936071,
-0.463876
],
[
-2.360621,
2.010206,
-0.287543
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/7567/MD_7844435725183341990657567.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [0.42920310601631806, 4.301682179803269, -0.7765557303713494], "electronic-spatial-extent": 1717.1602, "isotropic-polarizability": [146.59691, 4.84579608, 86.7533758, 146.59691, 4.84579608, 86.7533758], "mulliken-charges": [[-0.615487], [0.124269], [-0.324595], [-0.141869], [0.201538], [-0.203871], [-0.313149], [0.455451], [-0.386282], [-0.508945], [0.23489], [0.286227], [0.205421], [0.219842], [0.398252], [0.368309]], "quadrupole-moment": [[-46.3801, -13.7371, -2.1556], [-13.7371, -54.3886, -0.2619], [-2.1556, -0.2619, -59.5913]], "rotational-constants": [3.8618763, 0.7189731, 0.6072735], "hash": "7844435725183341990657567403213019124900176008454546951161782405043722457077410546136910129739607405280225833531590426757263920391472395050469630600508457", "id": "MD_7844435725183341990657567"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002689170406642543791862
|
10026891704066425437918622858621501660936996729371869304985497611599217367632442720614895683174913533508910689032919592702226798469242878082294707123019143
| 2025-04-16T18:54:39
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.050661
|
[
[
1.5759552467831632,
5.925082651425533,
0.3564250120957368
],
[
-2.9799591392910503,
-4.366991793225328,
-0.7591104535604188
],
[
0.005925262782951975,
1.4018080156670114,
-0.03384384960862035
],
[
-0.477448458157664,
-0.40178195561839064,
0.16645834544929228
],
[
0.8629845864052698,
-0.5298526941255394,
0.35325694951724124
],
[
-2.2961054057594272,
2.099822411454615,
-0.16265203208399143
],
[
3.485622838221296,
2.5194000557646343,
1.1484818458011834
],
[
0.9396509911802365,
2.2267233491924254,
-0.13320476983211071
],
[
-2.971545870862853,
-3.791742457735738,
-0.271783609232239
],
[
2.413662386945418,
1.7888877317423906,
-0.2977282568899171
],
[
0.4377115359846334,
1.0027098295309085,
0.498475458579236
],
[
1.0925342689562216,
-0.013496854698224134,
0.0343500485085004
],
[
0.18361799450331254,
-2.114683802317733,
-0.4104887926690398
],
[
-2.526044301991118,
-2.6706127846112815,
-0.49745632448773625
],
[
0.20563780091431802,
-0.504359635124784,
0.26675627871154883
],
[
0.04780021196321672,
-2.5709120673205006,
-0.2579358502986653
]
] |
[] | null | null | null | null | null | null | 6.141439
| 2.737039
| null |
CO_8150582149854282345198624
|
8150582149854282345198624212815029191442781564041437379648468370815931284730696550954276061875444331151504694701202611012231747725572133952508635758681277
|
5768227171584390195978238224192023008993749624801609792759288226975035557949289840022830215910697036314428847218009859128729305285643698101433191786348806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.23246,
0.90397,
-0.129944
],
[
-3.084897,
-0.047,
-0.034461
],
[
-2.498073,
-1.252971,
0.071683
],
[
-1.178187,
-0.959052,
0.092808
],
[
-0.952939,
0.412816,
-0.004589
],
[
0.189971,
1.299203,
0.123333
],
[
1.483685,
1.069979,
0.014067
],
[
2.177208,
-0.207871,
-0.02028
],
[
1.82031,
-1.31864,
-0.05898
],
[
3.474201,
-0.01158,
-0.008614
],
[
-4.148629,
-0.090715,
-0.307728
],
[
-0.54852,
-1.807504,
0.194082
],
[
-0.062424,
2.429817,
0.284628
],
[
2.29099,
2.008747,
0.161669
],
[
3.881649,
-0.823189,
-0.303952
],
[
-2.401232,
1.966854,
-0.097375
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6596/MD_1307482139025511334556596.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-0.7736699489108608, 4.513179676181277, -0.49017740894187023], "electronic-spatial-extent": 1658.8603, "isotropic-polarizability": [142.763003, 7.91882933, 84.9323496, 142.763003, 7.91882933, 84.9323496], "mulliken-charges": [[-0.554355], [0.078608], [-0.3017], [-0.16645], [0.246674], [-0.205903], [-0.328265], [0.436318], [-0.346766], [-0.519357], [0.232563], [0.255592], [0.200793], [0.205475], [0.403587], [0.363187]], "quadrupole-moment": [[-48.2685, -12.1641, -0.4941], [-12.1641, -54.3549, 0.9282], [-0.4941, 0.9282, -59.1449]], "rotational-constants": [3.9582353, 0.7501869, 0.6322649], "hash": "13074821390255113345565963099923231810679523954618525467032869647178893455061319164574183981437611528932158530013124614690656144978911114474723294684247463", "id": "MD_1307482139025511334556596"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002632033374371717765245
|
10026320333743717177652452364857168331978976263887134472187841840302510286402278549459143276230589243486412219647740074274931346598126359621419010445968706
| 2025-04-17T18:16:17
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.15817
|
[
[
1.9227135773884743,
1.5367414413724734,
0.5448172376697995
],
[
1.385372697952255,
-4.815458821702628,
0.6482360280463003
],
[
3.212435663469732,
1.9566671102816784,
-0.19383777182542364
],
[
-3.5057296406224125,
-5.741312550426301,
-0.2816377241836627
],
[
1.9514871076222495,
3.9883451944988444,
-0.26272627932283493
],
[
-2.651594176147513,
0.3350536894643318,
-1.0161704316667175
],
[
0.8929500289003536,
-4.149905278834059,
0.5564332271546029
],
[
1.0696790081032872,
1.8909267650199904,
-0.8896924919124927
],
[
-0.4258561253216664,
-0.6617530401976688,
0.29106827550868336
],
[
2.39258185614445,
0.03052424617702171,
0.147225872578311
],
[
-3.1755915415112135,
2.5131249171878194,
-0.3506199741226101
],
[
-1.018530242080614,
1.7348386064602763,
0.3431756518413488
],
[
0.9483099028575939,
1.313190760859088,
0.4499193935451804
],
[
0.5462390066034426,
2.505401990107742,
0.15673263141751512
],
[
-2.6922944394613757,
-0.909574528426636,
0.02855082122977497
],
[
-0.8521726838970434,
-1.5268104504198994,
-0.17147446595777457
]
] |
[] | null | null | null | null | null | null | 6.732914
| 3.137497
| null |
CO_1213125344514098005630791
|
1213125344514098005630791334850977507921405832716979895735810905171531913889120476144335944357883277006514760988492589774711494875528593604401392853305535
|
10221659370494724705014346753230819929597474375721924890171315404849183332601444036825095809277888796292088698009165633528087184938340192938897624190336113
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.08914,
1.042602,
-0.11634
],
[
-3.285053,
0.487424,
-0.112345
],
[
-3.266048,
-0.869815,
0.029251
],
[
-1.847589,
-1.089169,
0.129118
],
[
-1.15427,
-0.00021,
0.070462
],
[
0.251797,
0.330798,
0.107844
],
[
1.267709,
-0.475115,
-0.036253
],
[
2.623214,
0.041473,
0.025509
],
[
2.910165,
1.227348,
0.094522
],
[
3.574965,
-0.873083,
-0.136379
],
[
-4.20884,
0.861725,
-0.150297
],
[
-1.399448,
-2.146657,
0.10958
],
[
0.357564,
1.373238,
-0.018949
],
[
1.0979,
-1.64216,
-0.091349
],
[
4.501947,
-0.415239,
-0.128107
],
[
-1.802291,
2.049984,
-0.069748
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/5810/MD_1114164207276980780215810.json
| null |
{"conformation-identifier": "trans_3", "dipole-moment": [0.317458190783621, 1.9315832956307348, -0.2933415753755433], "electronic-spatial-extent": 1986.5884, "isotropic-polarizability": [148.801959, -2.54431502, 80.6042059, 148.801959, -2.54431502, 80.6042059], "mulliken-charges": [[-0.607401], [0.089057], [-0.327901], [-0.14345], [0.267171], [-0.190917], [-0.35113], [0.473065], [-0.376765], [-0.524929], [0.258692], [0.208229], [0.236914], [0.214144], [0.403491], [0.371732]], "quadrupole-moment": [[-55.894, -15.1793, -0.0051], [-15.1793, -54.7503, -0.6054], [-0.0051, -0.6054, -59.5236]], "rotational-constants": [5.1135756, 0.5706134, 0.5146701], "hash": "11141642072769807802158104673373344611655161071276137725409807716125183365177254036439239973246387805931576934824267349715911499015622231773671924848656685", "id": "MD_1114164207276980780215810"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002604585852611452081859
|
10026045858526114520818596075472280569853482770610464382438760366354015146153961996227771765664155194934165991393953527505889560218228159950585182965948111
| 2025-04-17T18:16:17
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.40602
|
[
[
1.6961195842489616,
4.135486272076555,
-0.3539828235187352
],
[
0.24050232727666845,
-1.2159394826577918,
1.654654674689546
],
[
3.550731617565843,
-0.531063992508877,
0.3608237591795991
],
[
0.76884532072143,
1.681562303533536,
-0.9188630005602334
],
[
-3.203688665779018,
-4.471113677624387,
0.5347527035901444
],
[
-1.1363496815340761,
3.9434917245061305,
1.0159143497364653
],
[
2.1994488238479635,
-3.8198878673313543,
-1.195605240421834
],
[
-3.238762839938484,
2.052800369742504,
0.2676961199644042
],
[
1.0983880036337559,
0.13227325895529973,
-0.041526718892781214
],
[
-1.673342022150366,
-2.8619176078984796,
0.7493098175663169
],
[
-3.0752071677419783,
1.9745751562057574,
-1.6143607486071798
],
[
0.24412676076500103,
1.1504665836047865,
0.3348935097027383
],
[
1.8624449522139899,
-2.770454089853329,
-0.7562853762178232
],
[
-1.339811865904812,
2.418298806856916,
0.7942952366018076
],
[
2.98685324537679,
0.4998928566365596,
-0.9614751365983485
],
[
-0.9802983411795957,
-2.3184707170879757,
0.1297589766300625
]
] |
[] | null | null | null | null | null | null | 5.52634
| 3.256917
| null |
CO_2742606019968110767774185
|
27426060199681107677741856966047498635930502718146943593340644616707513429909497268621750642269419387256044313965339471762655056790818513920248235153414
|
11060534356945277270945237772573047772653769201976509827370903040110466968407755310619590530387776739293218497910511113154517785910849954454777346629784413
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.861985,
-1.090698,
0.00351
],
[
3.214269,
-0.753134,
0.130473
],
[
3.310041,
0.55621,
0.101465
],
[
2.121706,
1.09266,
-0.040455
],
[
1.191707,
0.179834,
-0.153865
],
[
-0.241825,
0.374874,
-0.142587
],
[
-1.263928,
-0.471325,
-0.210898
],
[
-2.634396,
-0.167847,
0.000399
],
[
-3.55844,
-0.952885,
0.070147
],
[
-2.984742,
1.242006,
0.133053
],
[
4.14514,
-1.482526,
0.533484
],
[
1.92915,
2.104272,
-0.286013
],
[
-0.684987,
1.506158,
0.104449
],
[
-0.963181,
-1.600139,
-0.484215
],
[
-3.988389,
1.133091,
0.417379
],
[
1.428962,
-1.945834,
0.051251
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6656/MD_1280314846466199593936656.json
| null |
{"conformation-identifier": "trans_2", "dipole-moment": [1.443460122512264, -1.6207793355870168, 0.39845526523142616], "electronic-spatial-extent": 2004.1845, "isotropic-polarizability": [164.238505, 2.17815096, 84.4642465, 164.238505, 2.17815096, 84.4642465], "mulliken-charges": [[-0.615555], [0.094487], [-0.305756], [-0.096291], [0.223322], [-0.179712], [-0.334843], [0.482438], [-0.352008], [-0.579913], [0.228763], [0.23608], [0.23865], [0.189319], [0.393568], [0.377453]], "quadrupole-moment": [[-66.2271, -13.7693, -0.7044], [-13.7693, -52.0755, -0.3684], [-0.7044, -0.3684, -59.1127]], "rotational-constants": [4.7848965, 0.5689039, 0.5111058], "hash": "12803148464661995939366566373337916464725152648815967015478972681369638051449231897726825800665546671398284021949810068662360491477050145895389599988502878", "id": "MD_1280314846466199593936656"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002699727121779112389658
|
10026997271217791123896589071151811271603613545491327862171013512669677390908474158366191308890877553391413813747927769301110517336067481315483576188350414
| 2025-04-16T16:32:22
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.155035
|
[
[
0.5242331869966598,
0.6719115738292316,
2.368797449830124
],
[
-1.9082136322859473,
0.06045369322006205,
0.9518546321306872
],
[
1.2320161314039724,
-0.20556647849719756,
0.9424079856963956
],
[
7.610785717495929,
-2.7181284268150576,
-5.995262778586414
],
[
-0.9146726671437029,
1.2427788229870478,
-6.920173889265216
],
[
-2.922399120460764,
0.11134899983827476,
0.10694937857914862
],
[
2.1065029102435138,
0.7345717882595592,
0.886131307575608
],
[
4.994492949654426,
-1.7401009358607362,
-3.05054848331959
],
[
-4.953536707254459,
1.3058391011558017,
0.931274643801421
],
[
0.23147523354698096,
-0.8105069711373,
2.2039268637704694
],
[
-0.5660406704153801,
0.25485931901250886,
0.06439843480950727
],
[
-5.25953815884205,
0.6605495065475577,
10.402656587094388
],
[
-0.32309594887341264,
-0.9221824497256089,
0.7071542067042617
],
[
-0.253716874786723,
0.849015471376235,
-0.8695115388801656
],
[
0.6140867827381281,
0.2791805203609516,
-0.6747918784796767
],
[
-0.21237918343924445,
0.22597646544866992,
-2.055262921460947
]
] |
[] | null | null | null | null | null | null | 11.675373
| 3.759177
| null |
CO_1212989432913577106767064
|
12129894329135771067670645322397126613602468474927428650232951135870083724915391030754209978489725825272109572099295116254209029799202682126659373268772559
|
13247491008693964905376138885718656449521955162159215909515522051968570398934809213314289740401933906694459050602177299406450084030037159323821987790475717
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.704674,
-0.273648,
-1.13951
],
[
2.736932,
-0.858025,
-0.463701
],
[
2.405418,
-0.874137,
0.809307
],
[
1.199042,
-0.223672,
0.969371
],
[
0.754242,
0.168511,
-0.162036
],
[
-0.35138,
0.893662,
-0.750981
],
[
-1.712039,
0.824576,
-0.452746
],
[
-2.485634,
0.314469,
0.741479
],
[
-3.627781,
0.425907,
0.850269
],
[
-1.7629,
-0.553539,
1.427467
],
[
3.641437,
-1.305843,
-0.891272
],
[
0.750796,
-0.178667,
1.74313
],
[
-0.086766,
1.543105,
-1.63154
],
[
-2.427221,
1.314852,
-1.061573
],
[
-2.34851,
-0.925396,
2.130941
],
[
1.549904,
-0.262903,
-2.094857
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/5049/MD_1137810434922431587855049.json
| null |
{"conformation-identifier": "cis_2-cis_4", "dipole-moment": [0.8426526701064992, 0.057597667691838446, -2.829935414177872], "electronic-spatial-extent": 1659.8324, "isotropic-polarizability": [127.673892, -20.397666, 53.5656225, 127.673892, -20.397666, 53.5656225], "mulliken-charges": [[-0.606547], [0.10322], [-0.343758], [-0.150107], [0.232376], [-0.281501], [-0.309071], [0.426509], [-0.319066], [-0.506569], [0.236275], [0.285096], [0.228609], [0.240142], [0.40012], [0.364271]], "quadrupole-moment": [[-66.4721, 3.0778, -10.1426], [3.0778, -57.1339, -0.9056], [-10.1426, -0.9056, -47.2763]], "rotational-constants": [3.9268735, 0.7426983, 0.6440814], "hash": "11378104349224315878550497117513584698931605669535057435036210580621428108395391594912471327837697876646485010652614951508427881761535549591853188656956815", "id": "MD_1137810434922431587855049"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002642529256819256486343
|
10026425292568192564863438065897832475054792353747495885874238723028641955857879758303240502607139582339888637651655929739705695443067473799908807196546785
| 2025-04-16T21:29:37
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.050679
|
[
[
0.7692712497632531,
-4.209937979531436,
0.2937041710397532
],
[
0.25700125409739344,
0.1579273204708383,
-1.061973307418116
],
[
-1.526934531885301,
0.5170413471004462,
1.1037317855999829
],
[
3.5648843608223744,
1.4505247746834038,
0.19976997658841258
],
[
-2.7007502339450586,
-2.4680215873358495,
-0.7553216237003962
],
[
0.9835497075185347,
-2.2688185391171216,
0.5096232500771024
],
[
-2.618322345693938,
-3.0700737534819083,
0.35908805848206227
],
[
0.8153357096068587,
-2.1945482487405403,
0.9295609517517051
],
[
-1.9569993997261141,
1.403286040349991,
-0.4750821685623998
],
[
1.8675471532749306,
0.27213693030508296,
-0.7041041577863943
],
[
-1.7198611045532808,
2.9670435082991795,
0.3428951958478557
],
[
0.6181268094313399,
-1.3045856366714985,
-0.5925132170883131
],
[
1.1400079507473297,
4.323148766993548,
0.10963494783403846
],
[
-1.5758479289139995,
2.2736598245728215,
-0.2621654701799975
],
[
0.8946152299339594,
0.4355278461753784,
0.14769026533174623
],
[
1.188376068099644,
1.7156893859276643,
-0.1445385549728933
]
] |
[] | null | null | null | null | null | null | 4.472276
| 2.741037
| null |
CO_3074138666945738734718121
|
3074138666945738734718121588232418964272348326333023148255492947369942555201063569438901116988189929892676740603520896730098328449116894311623978141135741
|
10893448933788114257535822658587477259082818180036618480257567758088519285781298406276418120223386121751687774749347468874085391374658680568684219228952484
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.067559,
-0.773878,
-0.145855
],
[
2.396454,
-1.202788,
-0.027057
],
[
3.198518,
-0.133901,
0.071715
],
[
2.304082,
0.945503,
0.178997
],
[
1.045302,
0.583456,
-0.006993
],
[
-0.149549,
1.322583,
-0.12886
],
[
-1.444327,
1.108343,
-0.14585
],
[
-2.192053,
-0.168201,
-0.029981
],
[
-1.581958,
-1.251786,
0.039042
],
[
-3.578449,
-0.096615,
0.140725
],
[
2.854098,
-2.317942,
-0.151812
],
[
2.52521,
2.013082,
0.449729
],
[
0.001291,
2.304036,
-0.165076
],
[
-2.037221,
1.913651,
0.075988
],
[
-4.005108,
-0.975827,
0.090512
],
[
0.230545,
-1.434324,
-0.132928
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4510/MD_2830714617939137315704510.json
| null |
{"conformation-identifier": "cis_1", "dipole-moment": [-3.053778105380881, -0.20449594286150014, -0.11722445161782274], "electronic-spatial-extent": 1642.9064, "isotropic-polarizability": [144.877546, -5.42225646, 85.4803587, 144.877546, -5.42225646, 85.4803587], "mulliken-charges": [[-0.618331], [0.082136], [-0.321202], [-0.138545], [0.262618], [-0.214799], [-0.309108], [0.47006], [-0.420924], [-0.553561], [0.222528], [0.213588], [0.250975], [0.246384], [0.419156], [0.409029]], "quadrupole-moment": [[-62.3789, 1.5759, 0.1817], [1.5759, -47.9067, 1.3063], [0.1817, 1.3063, -59.5854]], "rotational-constants": [4.0268371, 0.754683, 0.6385506], "hash": "2830714617939137315704510788366554016525303909603010657505810507776230243159640104861147795210824814638032548992464162078156608298891527587358136405575741", "id": "MD_2830714617939137315704510"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002776687841232504397710
|
1002776687841232504397710596999654792968182716362385103590471597039704201810463087833195436482434666763387333686343821702041219534978085256624800604088802
| 2025-04-16T21:51:46
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.072028
|
[
[
2.0056501842211185,
0.013232596658150625,
-0.40863353564864446
],
[
-5.890697687328552,
-1.7918746857750332,
-0.1385380102730961
],
[
2.0341896411724627,
0.7097676822109159,
-1.343121904830582
],
[
-1.1307702322011137,
-3.437907215570381,
0.8021563862177324
],
[
-1.945745061690199,
-1.5290570294260821,
-0.5786498772662119
],
[
1.4608143831824796,
1.2861733458863653,
0.808801249509108
],
[
1.8736561471295274,
0.6122129623488931,
-1.2815856226792748
],
[
0.38741149129907126,
-5.840507325927572,
1.2541173903807448
],
[
0.33581663878143064,
4.685509120598809,
-0.24282351971272964
],
[
-0.27899792057494244,
1.0483225464513686,
0.7429669561175861
],
[
2.292013597037347,
-0.7279456426032462,
0.7215278077701164
],
[
-0.331370531967094,
2.52216008418318,
0.4871967979021542
],
[
0.4578791706997043,
-0.8215298584165756,
-0.1301985839436621
],
[
-0.4882411288100843,
0.662016372640404,
0.08959561119446534
],
[
-1.6938203490386468,
-0.5441598064492624,
-1.1267812162056547
],
[
0.9122115552433414,
3.1535868017679913,
0.34397002004587407
]
] |
[] | null | null | null | null | null | null | 6.15876
| 2.858811
| null |
CO_8266155475242669973924758
|
8266155475242669973924758957380577616918741517048184259000600410976248765933456079916399419959082427647936911597036046602113633666270641508439544558283983
|
5404091574574796982492729032909946905139663208282732100877278829120275575879764390742758644354707727027962769650945466717190247430772579118871184786967781
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.139698,
1.024655,
0.019769
],
[
-3.283425,
0.45729,
0.121166
],
[
-3.242897,
-0.873452,
0.095027
],
[
-1.880209,
-1.080179,
-0.15655
],
[
-1.143336,
0.081885,
-0.085031
],
[
0.213949,
0.333153,
-0.151362
],
[
1.238132,
-0.517148,
0.060175
],
[
2.621493,
0.10595,
-0.030228
],
[
2.959352,
1.208232,
-0.00552
],
[
3.638206,
-0.900411,
0.065393
],
[
-4.315018,
0.996002,
0.018297
],
[
-1.552831,
-2.189662,
-0.341841
],
[
0.42656,
1.425403,
-0.206683
],
[
1.25439,
-1.615349,
0.135243
],
[
4.461379,
-0.467815,
0.456396
],
[
-2.079743,
1.953617,
0.21718
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/3353/MD_5595506622022188205363353.json
| null |
{"conformation-identifier": "trans_3", "dipole-moment": [-1.059640553592761, 2.53005682586483, 0.5886340492590804], "electronic-spatial-extent": 2020.7064, "isotropic-polarizability": [162.595138, -5.10836193, 79.6609764, 162.595138, -5.10836193, 79.6609764], "mulliken-charges": [[-0.570661], [0.091349], [-0.299432], [-0.174438], [0.270878], [-0.2078], [-0.32612], [0.454176], [-0.311749], [-0.594201], [0.222709], [0.212468], [0.229849], [0.24116], [0.389224], [0.372589]], "quadrupole-moment": [[-58.8968, -13.0615, 3.3473], [-13.0615, -54.3753, 0.8853], [3.3473, 0.8853, -58.917]], "rotational-constants": [5.104351, 0.5609022, 0.5069137], "hash": "5595506622022188205363353106398169297009302580264830112016556071203340325597218859758861267578766360605308129003517184696697340061920691679995498755546672", "id": "MD_5595506622022188205363353"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002738511218437956247901
|
10027385112184379562479016477298454019749375007635977849572159095154692533945557669661244976042926546643096285658842835961969754867475883042005823252043524
| 2025-04-16T21:30:02
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.64684
|
[
[
-0.08757482651674424,
4.973927050973531,
-0.6420431647884423
],
[
1.934982987172016,
6.971662863731775,
0.1893555667148949
],
[
0.034060542229922115,
-2.1970652564357183,
0.22096641274496065
],
[
-1.71603113703378,
2.493569205157488,
-1.0325984474469168
],
[
-2.3910583229256726,
-0.2751812199506233,
1.9259238574900095
],
[
1.7423850015591182,
-0.0291643894208933,
-1.0125991686032605
],
[
-0.5851101353106788,
0.7662298397538762,
1.3166774346102428
],
[
0.7742659272667324,
2.3446034152715436,
1.0086872857193236
],
[
-1.4469258465439478,
-4.077681844126894,
-0.7549187317478809
],
[
3.5203102155375174,
3.2910061762357254,
-1.9998257601259626
],
[
-3.575955173474942,
-3.8919808442358996,
0.4140039542493833
],
[
0.7720605887641768,
-1.73653394082945,
-0.0029531697297959856
],
[
0.31805020925010596,
-1.3712953908787924,
0.04975512496369823
],
[
-0.42364513039093266,
0.8924545257919377,
-0.6801703189240138
],
[
-1.9820437497061107,
-2.1246550567545217,
1.5932132662654108
],
[
3.1122288501232203,
-6.029895288549307,
-0.5934741928137254
]
] |
[] | null | null | null | null | null | null | 7.237686
| 3.537653
| null |
CO_8492191307177168819106901
|
8492191307177168819106901948453281660281514507012955842667961754868273393853803638736643462032472457721055713928887421194441263176406163992343304301331164
|
11700042740302719204227288980669828990908859773439795920367693908653644227459949667781555839969630592926746694640341175011811208230245859199913544280163193
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.798131,
-1.02749,
0.050196
],
[
-3.096661,
-0.863209,
0.018674
],
[
-3.391219,
0.476913,
0.029004
],
[
-2.181473,
1.072682,
0.018897
],
[
-1.127764,
0.195096,
-0.131092
],
[
0.213452,
0.532989,
-0.033195
],
[
1.246433,
-0.359984,
-0.087962
],
[
2.617863,
0.087984,
-0.010064
],
[
3.09535,
1.259151,
0.076322
],
[
3.373376,
-1.054644,
0.034523
],
[
-3.709598,
-1.608772,
0.153901
],
[
-2.242564,
2.212673,
0.018929
],
[
0.369693,
1.649492,
-0.07246
],
[
1.167892,
-1.451272,
0.124996
],
[
4.256198,
-0.588347,
-0.327712
],
[
-1.431684,
-1.849403,
-0.045289
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4754/MD_1233851215593994281924754.json
| null |
{"conformation-identifier": "trans_1", "dipole-moment": [-1.0339379864270646, -3.747788628218489, -0.6262477619906972], "electronic-spatial-extent": 1976.9024, "isotropic-polarizability": [170.643527, -2.03342921, 82.2788622, 170.643527, -2.03342921, 82.2788622], "mulliken-charges": [[-0.569289], [0.071287], [-0.319009], [-0.122827], [0.211398], [-0.162981], [-0.349048], [0.427411], [-0.388511], [-0.509459], [0.26538], [0.217223], [0.245964], [0.220163], [0.386289], [0.376008]], "quadrupole-moment": [[-64.8181, 3.0135, -3.2017], [3.0135, -52.1863, -0.1104], [-3.2017, -0.1104, -59.3145]], "rotational-constants": [4.7634929, 0.5795959, 0.5173975], "hash": "12338512155939942819247547193465475333278319492668209077978797809654280720831725875857762095131419188723154894632408615073436012742116889313555913306506018", "id": "MD_1233851215593994281924754"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002781340244073033503977
|
10027813402440730335039775539480990278674839456998748869773791897784569837004185688462246715402946133765817125475558644939308464649304409268258999763158803
| 2025-04-16T20:25:42
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.993056
|
[
[
3.6629116495476532,
6.803872686556874,
-0.9429132075768631
],
[
-4.4684685775420085,
-1.943302924535272,
0.7942700397853772
],
[
4.659779468633979,
2.3437942375096057,
-0.5868164225816885
],
[
-1.9602893840428888,
1.7315103126981133,
0.7054478165891032
],
[
-2.152459897951732,
-1.8327728726530605,
0.7740353506853567
],
[
1.84195752361855,
2.7260298913372707,
-1.696705384519932
],
[
0.38742887196020076,
0.2376063388935473,
0.19081291972398676
],
[
-2.2130096476066763,
-0.6983302815903225,
-0.31832377468563644
],
[
-0.9369650619708263,
-0.9866693305029947,
0.29670660311677444
],
[
0.6731658610667239,
2.5180030722708273,
-0.006778046463936418
],
[
2.0877538562934763,
-2.307634646204806,
-0.05677747770286121
],
[
-0.023709792884447026,
0.8437689285526001,
-0.20662819006625727
],
[
0.7775709268292161,
-3.05407459780177,
0.6520837876035254
],
[
0.24256548374365217,
-0.06575952569542004,
0.22434011219877317
],
[
0.3376832086581825,
-1.2249675019848174,
-0.0007961679771274814
],
[
-2.9159144883530566,
-5.091073786850375,
0.1780420932934797
]
] |
[] | null | null | null | null | null | null | 7.784516
| 3.051471
| null |
CO_1253163627177156285697263
|
12531636271771562856972639042380238149345303130470132330836190602278708081217423299036254460192242299230988650629753427030713565394009429917330094766458450
|
2220789427054669744398822291800220092313235116055493454489605363204209845783107587988464240738631600549998039010538042768030646595364275717042078120833269
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.683232,
-1.015556,
-0.023886
],
[
3.067604,
-0.804459,
-0.096962
],
[
3.329159,
0.405689,
0.033398
],
[
2.232136,
1.096184,
0.025949
],
[
1.144992,
0.293652,
0.005765
],
[
-0.302043,
0.571998,
0.141352
],
[
-1.19625,
-0.387382,
-0.045892
],
[
-2.592462,
-0.145397,
0.005196
],
[
-3.365515,
-1.058151,
0.090464
],
[
-2.997884,
1.102276,
-0.130388
],
[
3.689618,
-1.597885,
0.000901
],
[
2.228862,
2.140203,
0.224514
],
[
-0.629426,
1.735495,
0.076473
],
[
-0.976485,
-1.430154,
-0.230548
],
[
-3.9237,
1.357564,
0.011727
],
[
1.251896,
-1.818776,
0.029444
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6671/MD_4619665104024039374026671.json
| null |
{"conformation-identifier": "trans_2", "dipole-moment": [-0.2638869659151564, -0.013633487532725008, 0.1815538171974684], "electronic-spatial-extent": 1914.3107, "isotropic-polarizability": [144.428805, 5.8501398, 80.7376214, 144.428805, 5.8501398, 80.7376214], "mulliken-charges": [[-0.633504], [0.086303], [-0.286395], [-0.162205], [0.231532], [-0.175109], [-0.33067], [0.459822], [-0.360346], [-0.553182], [0.242677], [0.2221], [0.232078], [0.225102], [0.425676], [0.376121]], "quadrupole-moment": [[-64.7402, -16.3634, -0.0294], [-16.3634, -49.3718, 1.2492], [-0.0294, 1.2492, -59.0499]], "rotational-constants": [4.9700457, 0.597905, 0.5347438], "hash": "4619665104024039374026671473621411923708923083318220608116759179683580008559286786379429756270999668813333921467506533771718714182148312739698787073747027", "id": "MD_4619665104024039374026671"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002796099936517151095597
|
1002796099936517151095597587006401690732204813399880497295534611276570351223233382187327848962417191653029722067228741309491951022536567025428121553080697
| 2025-04-17T18:26:41
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.29496
|
[
[
-3.5372051951748693,
0.25166852787715144,
0.7785505173455423
],
[
4.399676537856073,
0.41626025202761746,
-0.5170687550660736
],
[
-1.2277077843268136,
-0.5378934610471613,
-0.19546090960221296
],
[
-3.278909647466141,
4.625494469049529,
0.6402587159644236
],
[
3.774526090133712,
-0.47847695106669497,
-0.7991828533464947
],
[
-1.402028513521815,
-1.2391571662907301,
0.3082308556209414
],
[
-2.52957648427807,
-0.9762862366727547,
-0.7203292620612171
],
[
1.7649374378162188,
4.090127477359226,
0.5222247436167821
],
[
-1.773365824334274,
-2.925926983293471,
0.045019049072114216
],
[
0.35316341276400254,
-2.081181086750336,
0.9590367532548487
],
[
-0.6324445661244528,
-0.36911721417456606,
0.13666501263705066
],
[
1.4728204091012111,
-1.9241632170864142,
-0.007540430138217374
],
[
1.5484166690869257,
-0.5455702111044748,
0.1180292415168016
],
[
0.8771423690250866,
0.6713978158844224,
0.014821024534755152
],
[
-0.672202417081743,
2.2097779759222123,
-1.0263718513082865
],
[
0.8627576093690984,
-1.1869539392114805,
-0.25688185204075775
]
] |
[] | null | null | null | null | null | null | 5.70582
| 2.743216
| null |
CO_8794793745014884678481598
|
8794793745014884678481598068941936758141106918715663630732070583668133707136205635054292406499914626440006982900405714014950984158023960807464544113656827
|
3184750410916477557821536732111298254722541416323794443764655554834910413182297035188342370940635958819158194142106949400461384629388004341868172806533255
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.238874,
0.941316,
-0.033673
],
[
-3.177899,
-0.118796,
0.012264
],
[
-2.474395,
-1.255829,
-0.002206
],
[
-1.138174,
-1.001329,
-0.017776
],
[
-1.008168,
0.42033,
0.046761
],
[
0.182214,
1.360927,
-0.002724
],
[
1.543287,
1.123654,
0.035904
],
[
2.207082,
-0.229061,
-0.024113
],
[
1.750282,
-1.302557,
0.0188
],
[
3.567529,
-0.054125,
-0.035031
],
[
-4.21291,
0.09682,
-0.113174
],
[
-0.347819,
-1.649,
-0.013874
],
[
-0.301443,
2.378064,
-0.0509
],
[
2.157367,
1.980593,
-0.023785
],
[
3.921695,
-0.975788,
0.249366
],
[
-2.549382,
1.924751,
0.106659
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4463/MD_1054862586348028146164463.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-0.729405901939354, 4.224546933380779, 0.44977870269171133], "electronic-spatial-extent": 1695.1624, "isotropic-polarizability": [148.172295, 4.22135794, 83.4833946, 148.172295, 4.22135794, 83.4833946], "mulliken-charges": [[-0.592259], [0.060992], [-0.329758], [-0.115739], [0.202317], [-0.214464], [-0.337582], [0.453121], [-0.335472], [-0.530627], [0.244224], [0.286781], [0.208998], [0.247216], [0.392028], [0.360221]], "quadrupole-moment": [[-47.3752, -14.284, 1.749], [-14.284, -54.3253, -0.2818], [1.749, -0.2818, -59.8883]], "rotational-constants": [3.8522698, 0.7325569, 0.6157891], "hash": "10548625863480281461644637697815961924990060753965768547579468140283122691775318810645217950413044956500553783910171652838532382099495619386170839277909411", "id": "MD_1054862586348028146164463"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002707424395538045709687
|
10027074243955380457096870449057337782683158372682456262471762405776351609396297225549373149293666169486510328493275570677156506915848548051055773784786588
| 2025-04-17T17:45:49
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.282822
|
[
[
2.321936307788648,
-1.154904977107971,
-0.38523016690523615
],
[
-3.7725613555170296,
-0.7618933648020492,
0.5590454685314729
],
[
1.7623732760788637,
1.0051952640724366,
0.2002497959641522
],
[
-5.163511908717942,
-4.134551418764913,
-0.3027136269979394
],
[
4.601508436781685,
5.288137316821714,
-0.008726891659644898
],
[
-0.46571949437551835,
1.3920070197183891,
-0.20980129200803896
],
[
-1.4832650037323711,
2.694062330377454,
0.9517645920785042
],
[
-2.2188744380301952,
3.5678417985843414,
-1.2912091096272484
],
[
2.9392886493582346,
-2.3706345034362006,
0.472140260266886
],
[
3.30057361312266,
-0.8234323723232966,
0.91175276749601
],
[
0.8018157149751781,
0.22543247132414418,
-0.21102626866315297
],
[
1.0662955384553483,
-1.3168683647722963,
0.12213688823778075
],
[
-0.0015080037523245182,
-1.1368805116075689,
0.22233537120824862
],
[
-0.1670311359354528,
-3.095207680715419,
-0.36996953505688146
],
[
-3.1229669619547575,
-0.1417301898044608,
-0.5480626904701884
],
[
-0.39835323454502586,
0.7634271824356963,
-0.11268551097264927
]
] |
[] | null | null | null | null | null | null | 7.009875
| 3.092916
| null |
CO_1015144230373346435312194
|
10151442303733464353121946143713666773247937607130792633262845034318349400894654295476488801241970554450478784378628229861690550563235101556961513599298314
|
2766610841258278024103200271055730699835521852673478979211529547738090457870861156393939614620410979795574469890342040875224079145207429381685726601354344
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.136943,
1.076768,
-0.036947
],
[
-3.281007,
0.435491,
-0.018315
],
[
-3.197398,
-0.879265,
0.057601
],
[
-1.795487,
-1.056499,
0.103607
],
[
-1.173024,
0.046556,
-0.035758
],
[
0.270512,
0.37079,
-0.05058
],
[
1.297113,
-0.495491,
-0.195044
],
[
2.687626,
-0.186098,
0.028247
],
[
3.552477,
-0.963827,
0.020118
],
[
2.890508,
1.190028,
0.079201
],
[
-4.284686,
0.889248,
0.029032
],
[
-1.510598,
-2.057448,
0.157239
],
[
0.485506,
1.473222,
0.014558
],
[
1.004374,
-1.452594,
-0.369618
],
[
3.924173,
1.276437,
0.245073
],
[
-1.869263,
2.031147,
0.011866
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0720/MD_9595562052700472879030720.json
| null |
{"conformation-identifier": "trans_4", "dipole-moment": [-0.590302679002618, 4.206176422743563, 0.2571751391607147], "electronic-spatial-extent": 1973.4418, "isotropic-polarizability": [147.281142, -5.62294107, 77.7986035, 147.281142, -5.62294107, 77.7986035], "mulliken-charges": [[-0.599684], [0.108601], [-0.317551], [-0.165634], [0.275931], [-0.230403], [-0.369584], [0.470872], [-0.319802], [-0.553824], [0.225628], [0.231372], [0.225588], [0.25169], [0.389526], [0.377274]], "quadrupole-moment": [[-62.3798, -3.4394, 1.1528], [-3.4394, -51.9966, 0.817], [1.1528, 0.817, -59.0957]], "rotational-constants": [4.9807307, 0.5763706, 0.5176931], "hash": "959556205270047287903072099872549498002828428826366635480086763279812683865518921883734511442349544332506336228829507033448676754581807134790431252351961", "id": "MD_9595562052700472879030720"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002735800896649052931569
|
10027358008966490529315699232652605299895605524316183498172844154908559819666337753562027302656215379544585660590836332176022055491657633557247203500213816
| 2025-04-17T18:26:41
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.95628
|
[
[
-4.219582138153298,
-0.8371533244215286,
-0.6283274063197193
],
[
2.031837646913867,
-1.4447357803974736,
0.15429954454767308
],
[
0.01442954828274511,
-0.36115255192297907,
0.2051401380787797
],
[
1.2245364307355597,
4.1568651023308165,
-0.3121968345270922
],
[
2.0374939208259053,
-1.8927535342111967,
0.014762660480370364
],
[
-2.292801743170876,
1.3497287672090144,
0.7592353577790097
],
[
0.9966689699248228,
0.417317798408655,
-1.3641647432510529
],
[
4.385404084010461,
1.2833071308842916,
0.2950897902551299
],
[
-3.798441622737625,
-0.2307348585205209,
0.24361670520954493
],
[
-2.8852216291942474,
-3.006988535607096,
1.3912527093097806
],
[
-0.49272235690120036,
-1.5274971922228149,
-0.07314070166938218
],
[
-0.4977043331523158,
-1.9146133151268319,
-0.09629570179369044
],
[
-0.49672571965540224,
-1.2755001801347292,
0.33431028053548517
],
[
0.5064121472223776,
0.6970698751259827,
0.003834852616563912
],
[
2.5285072650861555,
1.0262561516410038,
-1.2853091979269502
],
[
0.9579096842292931,
3.5605844983874833,
0.3578924952534752
]
] |
[] | null | null | null | null | null | null | 4.578834
| 2.766126
| null |
CO_2003423633373146474938048
|
2003423633373146474938048961014006137332377729996644639324769391381613010922334959312537051555183006826048000703816268234381789295417781043991847055453423
|
4936829801478811710586371231179557479564298365198059984560925677525412833876928877356889918511723073499164586732959620155431102560177851451815442780496918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.176258,
0.897366,
0.07959
],
[
3.076078,
-0.014372,
0.066441
],
[
2.534584,
-1.234933,
-0.027216
],
[
1.181753,
-1.060684,
-0.032588
],
[
0.889259,
0.352496,
-0.01343
],
[
-0.174293,
1.264315,
-0.157313
],
[
-1.54282,
1.11827,
0.026254
],
[
-2.382034,
-0.077335,
0.005487
],
[
-3.546152,
-0.050363,
0.088211
],
[
-1.660835,
-1.196136,
-0.054822
],
[
4.107837,
0.402791,
0.134704
],
[
0.374454,
-1.692341,
-0.202406
],
[
0.166483,
2.336122,
-0.330936
],
[
-2.23743,
1.941839,
-0.065939
],
[
-2.423244,
-1.844301,
0.269254
],
[
2.243708,
1.832664,
0.190627
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1460/MD_1041859685061936537691460.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [2.4839051902498537, 3.065331520219607, 0.39503465673690363], "electronic-spatial-extent": 1642.4699, "isotropic-polarizability": [155.551034, -8.30203487, 82.4220352, 155.551034, -8.30203487, 82.4220352], "mulliken-charges": [[-0.560304], [0.126202], [-0.340571], [-0.121808], [0.232124], [-0.278465], [-0.338073], [0.437792], [-0.33962], [-0.517446], [0.229593], [0.276937], [0.209576], [0.230548], [0.384091], [0.369421]], "quadrupole-moment": [[-62.3045, 14.9687, 0.4306], [14.9687, -50.1672, -1.0716], [0.4306, -1.0716, -59.3061]], "rotational-constants": [4.0528051, 0.7513834, 0.6353463], "hash": "10418596850619365376914601184156318295127307327889666124583902659726500276023635451300219534469082858883987785200561598670992149781152959821611161196025333", "id": "MD_1041859685061936537691460"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002742424232251308590014
|
10027424242322513085900149197756794306475129834721612333012298024745795131737271599949862211046033699132704435955284110453327323878008342595650162101812166
| 2025-04-16T21:13:01
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.834389
|
[
[
0.05549747942819497,
-2.0151091205311795,
-2.4461972876515143
],
[
3.1703007757036397,
1.6986530984300046,
1.424978442413624
],
[
-1.969878058246529,
-4.179099338791851,
-0.4044995094035249
],
[
-0.2854255770242727,
-5.545240180938017,
-0.15632588280942375
],
[
-0.5051872734114123,
1.9744063375356735,
0.8585344172470596
],
[
2.534271268243953,
0.7271553881646686,
0.16057545445560292
],
[
-1.718710484217674,
-1.698008008507311,
-0.4515466450879175
],
[
3.8712998115305397,
4.179991974580456,
0.013351741604414552
],
[
-3.9568415120717186,
-2.738282846057021,
0.049130552448669464
],
[
-2.847486105576909,
-0.47029374499912974,
-0.014031130050698108
],
[
-1.0340838769086025,
1.179816812402373,
-0.3789996626889554
],
[
-0.7597405796594772,
3.9439693327326726,
-0.18541858985867618
],
[
-0.6140940332506113,
-1.0451477990032076,
-0.45690513376740777
],
[
0.572631334840393,
2.2054873694607036,
0.36243404143780134
],
[
2.9959731559506753,
-1.235829232483087,
0.07672800842003563
],
[
0.4914737260918865,
3.017529906582178,
1.548191131868836
]
] |
[] | null | null | null | null | null | null | 5.697322
| 3.365222
| null |
CO_1325115834660814976214225
|
13251158346608149762142253191157203574428678590103321088142194543123867557741198175286912465609793948541717811911969548551531103038207986171077391183639859
|
4661525548148066911704752618120642962902357317440349984665788221031099423784366726744897591452144013093673016526638085001317111325692920160291008380879395
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.767194,
-1.045986,
0.063684
],
[
3.087011,
-0.789562,
-0.02326
],
[
3.428616,
0.579582,
0.03029
],
[
2.193748,
1.158292,
0.00231
],
[
1.145666,
0.177149,
-0.062501
],
[
-0.296514,
0.427152,
0.020139
],
[
-1.248351,
-0.493759,
-0.043624
],
[
-2.702587,
-0.175954,
0.002597
],
[
-3.492676,
-1.014223,
0.027941
],
[
-2.914628,
1.210969,
-0.005311
],
[
3.85065,
-1.616649,
0.098762
],
[
2.199497,
2.141112,
-0.170618
],
[
-0.452866,
1.511876,
0.230267
],
[
-1.179193,
-1.643238,
-0.209139
],
[
-3.93084,
1.461499,
-0.011921
],
[
1.429197,
-2.018292,
-0.345449
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2458/MD_3297759659690470818282458.json
| null |
{"conformation-identifier": "trans_2", "dipole-moment": [-0.30270300688813767, -1.1309854713672063, -0.6875914953104746], "electronic-spatial-extent": 1984.9538, "isotropic-polarizability": [158.607942, 5.35605801, 87.2641196, 158.607942, 5.35605801, 87.2641196], "mulliken-charges": [[-0.514083], [0.044299], [-0.307622], [-0.122748], [0.1399], [-0.155068], [-0.370461], [0.482878], [-0.311282], [-0.573317], [0.225031], [0.249579], [0.245976], [0.20328], [0.394915], [0.368724]], "quadrupole-moment": [[-66.0942, -15.7669, -0.7489], [-15.7669, -48.6664, 1.4982], [-0.7489, 1.4982, -59.7697]], "rotational-constants": [4.6689772, 0.5781364, 0.5148773], "hash": "3297759659690470818282458056632039127875014341626952105695777152218193908384406664669880282387475820322054425107181981589785416052965557410438616419931945", "id": "MD_3297759659690470818282458"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002841138001506683427686
|
10028411380015066834276864124040035621001313293015046799982645428060347400116513011800310723094956309714540590876048441879315142148803642280040601796624252
| 2025-04-16T15:45:17
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.026762
|
[
[
-2.653719553324457,
-3.390984829838356,
-1.6167207647093735
],
[
4.424877776584905,
-0.36050982741570553,
-0.13522144074388398
],
[
-1.782038619971705,
-1.5527775181019934,
0.3434622270616892
],
[
0.9024656323363455,
0.5232154413011675,
0.617333675356599
],
[
-3.770152848398726,
0.24150963429106817,
-1.0975955380459816
],
[
7.744334089628832,
1.1769206183309544,
1.240675865834519
],
[
-3.3540027424543615,
-3.3478976052553415,
0.5626311811978215
],
[
1.3190914438905017,
-1.3364795612208493,
-2.1885369568272046
],
[
0.832367626228199,
0.20843511033676576,
0.754462823636713
],
[
-3.034375315339859,
-2.450110764619756,
1.349064908229184
],
[
0.6336069621150856,
0.03198884969859665,
-0.2087805124101601
],
[
-0.08711932978217116,
-0.22834800009551756,
-0.1676198672646611
],
[
-1.892518021110684,
-0.9501411457692688,
-0.6036683105207369
],
[
-2.459531545750651,
2.9612424812478517,
0.015614415719867852
],
[
1.9822791085404003,
4.051480291785774,
-0.6670889031644458
],
[
1.1944353882304208,
4.42245672248046,
1.8019871966500545
]
] |
[] | null | null | null | null | null | null | 7.930897
| 3.370612
| null |
CO_6086826494189867993824703
|
608682649418986799382470356167729119640130464018204021943292859903724442611309581737297466490048155192343644370322299838693441753071970001607916058622058
|
5335158579330026201570601890777895511426106701018441388616691370531439103687440520094643833555528327738562129210515237655132752629415383003390120368568419
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.061022,
-0.810931,
0.224251
],
[
2.305939,
-1.121906,
0.055567
],
[
3.177659,
-0.087515,
-0.124694
],
[
2.310846,
0.957917,
-0.110551
],
[
1.024459,
0.558716,
0.118008
],
[
-0.209729,
1.360116,
0.008521
],
[
-1.465139,
1.132871,
-0.029401
],
[
-2.344065,
-0.083138,
0.049001
],
[
-3.544535,
-0.112037,
0.036886
],
[
-1.573142,
-1.272039,
-0.195896
],
[
2.552711,
-2.172726,
0.133226
],
[
2.66522,
1.988642,
-0.136903
],
[
0.273152,
2.401459,
0.129796
],
[
-2.016578,
1.965336,
0.058618
],
[
-2.185204,
-2.18619,
-0.045709
],
[
0.405169,
-1.716886,
-0.14304
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0036/MD_7305637988157894079450036.json
| null |
{"conformation-identifier": "cis_2", "dipole-moment": [-0.6174319853595303, -1.9359238365147549, 0.31283776529496987], "electronic-spatial-extent": 1620.9382, "isotropic-polarizability": [141.858732, -0.441014811, 89.6861748, 141.858732, -0.441014811, 89.6861748], "mulliken-charges": [[-0.502219], [0.06238], [-0.316941], [-0.125565], [0.124389], [-0.164741], [-0.301726], [0.459774], [-0.315873], [-0.603515], [0.218429], [0.219339], [0.207895], [0.260987], [0.389695], [0.387692]], "quadrupole-moment": [[-78.601, 2.9938, 0.0797], [2.9938, -41.278, 0.2394], [0.0797, 0.2394, -59.882]], "rotational-constants": [3.85299, 0.7711771, 0.6458975], "hash": "7305637988157894079450036479220311086506586116326900748261451255295163153375460151929473194325450822389764290464925187110844436863300747548371452292770808", "id": "MD_7305637988157894079450036"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002889898077577621821989
|
10028898980775776218219897862259303005986347741959288154375332580173923595846268465761298758402299018142731149902057600797643676871551616080826974626069140
| 2025-04-16T16:47:21
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.655081
|
[
[
-0.7565985366506016,
1.9556273559383652,
-0.15494422309377187
],
[
1.9027265884205873,
3.2820348754567052,
0.22506099825905543
],
[
0.11921143500605826,
-4.267438914398297,
-0.4221009254982672
],
[
1.6008182311069348,
2.132704359740485,
1.0695748784027328
],
[
-3.4386978813855533,
-3.494299593358451,
-0.9917374387286425
],
[
1.1776071544455724,
5.2253616084124,
1.8500704357104818
],
[
-2.6314232504196835,
-6.334739229243328,
0.3602682465104194
],
[
-0.2138391075520537,
-0.653066103489792,
0.5594167873303384
],
[
-0.002634712823359863,
0.9796576221332216,
-0.26333856196209454
],
[
0.9292129785745933,
-0.7225396913491329,
-0.8472666066276653
],
[
-0.8477185038170343,
0.2827977033368011,
0.0715950055365607
],
[
-0.8739301863068006,
0.6673473505101181,
-0.20777325681783476
],
[
0.3786251557214801,
-3.246030116017766,
-1.584000230314882
],
[
3.608257286450465,
5.213896439871658,
-0.3905149677521859
],
[
-1.7116531644679542,
1.3254173360546977,
0.46866921882633295
],
[
0.7600365136973489,
-2.3467310035976854,
0.2570206916414969
]
] |
[] | null | null | null | null | null | null | 6.868996
| 3.165602
| null |
CO_2787649327456861160872942
|
2787649327456861160872942607877929741345401926707022779240654819756337243551291126031697377146010057809893255127649132799621287765982030623741830233146456
|
9806575518757855971410393443377958913660460039778931293525225570841935333323212150777516329333387653603041326911882540967909720487738167005327821446867417
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.275411,
0.954732,
-0.031776
],
[
-3.178817,
-0.098954,
-0.07559
],
[
-2.538634,
-1.179498,
0.071255
],
[
-1.224635,
-0.988891,
0.077574
],
[
-0.965818,
0.441047,
0.110655
],
[
0.153225,
1.221016,
0.014784
],
[
1.490414,
1.065183,
-0.081313
],
[
2.267695,
-0.21929,
-0.085541
],
[
1.853486,
-1.363219,
-0.139242
],
[
3.587988,
0.034467,
0.140183
],
[
-4.215096,
0.001693,
-0.26787
],
[
-0.449365,
-1.776558,
0.196265
],
[
-0.075653,
2.431611,
0.352628
],
[
2.017348,
1.854816,
-0.220695
],
[
4.175378,
-0.77145,
-0.028021
],
[
-2.532218,
1.989986,
-0.139752
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2030/MD_1302271303297753972532030.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-0.8798697913224717, 3.9996083166001575, -0.5346723025697074], "electronic-spatial-extent": 1722.2172, "isotropic-polarizability": [154.969475, 5.02013863, 86.307229, 154.969475, 5.02013863, 86.307229], "mulliken-charges": [[-0.605897], [0.114808], [-0.30084], [-0.12811], [0.257457], [-0.234069], [-0.33593], [0.424089], [-0.362533], [-0.538808], [0.243051], [0.259466], [0.166478], [0.273544], [0.408329], [0.358964]], "quadrupole-moment": [[-43.1323, -11.8927, 0.0652], [-11.8927, -55.3986, -0.5932], [0.0652, -0.5932, -59.5997]], "rotational-constants": [3.9848111, 0.7113746, 0.6057448], "hash": "13022713032977539725320302397765787902561658453764539682928410922878188551960759005592241020660756095951058093244903619206376528691464378533441414027427294", "id": "MD_1302271303297753972532030"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002811432983526105197503
|
10028114329835261051975039915972886079908125862478483378565122841299077734938184141481066180724966074515613265610813582299008581769629934319001045409907376
| 2025-04-16T21:27:46
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.888909
|
[
[
1.937792946424753,
-0.3333649371206746,
-0.4540115622217809
],
[
-0.0828623533572859,
-0.14927113416342164,
0.43979736958640453
],
[
-3.4058602589277713,
-1.628262654985042,
-0.5300981316864017
],
[
3.447792903675454,
4.237553227540527,
0.23548296717750228
],
[
-0.5155515467624407,
-6.224912168539527,
-0.008328370583449202
],
[
2.258602464184364,
3.203513830726235,
0.11820510501107118
],
[
-0.828422781794605,
-3.7763435005073878,
0.27044833222764886
],
[
-3.7965658997316387,
0.5595190658362162,
-0.7113537446721004
],
[
3.4832888931107955,
-0.03401338818774515,
0.41447678022301165
],
[
-0.2928155975950227,
-0.674862429565682,
-0.005197023366037978
],
[
-0.18539894662627535,
0.5775823035806765,
0.09307297755016314
],
[
-1.1911328055054313,
-2.415627841471141,
0.02604332661835164
],
[
0.11434510700015119,
-0.7744232788142367,
-0.19589115809828128
],
[
-2.568913496978898,
2.6790166942219478,
-0.03589579606339623
],
[
0.5825863399016871,
0.826713512043283,
0.03211437098207971
],
[
1.0431150329821637,
3.927182699405972,
0.3111347115814378
]
] |
[] | null | null | null | null | null | null | 6.24623
| 2.929558
| null |
CO_5050866049360093773255309
|
5050866049360093773255309632720120324578887777891697474025822830489469877923079945387350736986397223344840327330042710029052220425803938882455973634493212
|
4397589971536392164518768538700106720690012055559000283254397279375459269208169281926990241043998349315856066145446145857664554781484076865300168190940791
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.189479,
0.92005,
-0.006775
],
[
3.120049,
-0.049497,
-0.083013
],
[
2.572332,
-1.218206,
-0.032831
],
[
1.169335,
-0.980145,
-0.006439
],
[
0.96066,
0.458842,
0.04127
],
[
-0.204881,
1.205372,
0.100163
],
[
-1.502055,
1.094966,
-0.009561
],
[
-2.364966,
-0.090992,
-0.010313
],
[
-3.6162,
-0.032825,
-0.144609
],
[
-1.760478,
-1.272415,
0.145466
],
[
4.196634,
0.056283,
-0.155124
],
[
0.322767,
-1.554526,
-0.040953
],
[
0.038606,
2.298609,
0.201065
],
[
-1.903752,
2.014978,
-0.029601
],
[
-2.459683,
-1.967928,
0.115059
],
[
2.381923,
1.829663,
0.128413
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0512/MD_2067568605667891070800512.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [2.973857128332867, 2.881889205195333, 0.3574809521388811], "electronic-spatial-extent": 1676.7351, "isotropic-polarizability": [150.715964, -7.50469141, 79.9440232, 150.715964, -7.50469141, 79.9440232], "mulliken-charges": [[-0.603338], [0.095099], [-0.322139], [-0.164406], [0.282896], [-0.252378], [-0.302964], [0.443827], [-0.391529], [-0.535879], [0.238114], [0.283613], [0.193062], [0.253402], [0.417578], [0.365042]], "quadrupole-moment": [[-63.9013, 14.7678, -0.9181], [14.7678, -49.0181, 0.6052], [-0.9181, 0.6052, -59.3779]], "rotational-constants": [4.0550901, 0.7305054, 0.6205345], "hash": "2067568605667891070800512270213342809502038632277401067760600817319916530262284865654526433180355954847279858053629783668722595100232704619446802067552229", "id": "MD_2067568605667891070800512"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002889092617945204633912
|
10028890926179452046339125226698277610324346952515529556047635209925091318805326871291661472177960015884128597874837928013161681265478648174963683007200717
| 2025-04-16T16:45:25
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.967631
|
[
[
-3.4015294404041225,
-1.718138207952257,
0.006975301541134702
],
[
-0.33295952548651636,
0.24929987286646732,
-0.17672805360559518
],
[
2.615164053309569,
1.702539167432619,
0.501601457900915
],
[
-1.4228416495361744,
-5.629292029719118,
-1.0949467355742502
],
[
-0.03836025039859042,
-0.7565745225418812,
0.7254611850811307
],
[
-0.8047622512573832,
-0.6685954156766142,
0.5018351712288258
],
[
3.120339653910104,
-4.48150947270699,
-0.8693542901768101
],
[
-5.719647556328295,
-1.2803609031345327,
2.2501179247611205
],
[
5.41711457507754,
0.8967932633150362,
-0.9730700430326696
],
[
0.5981085558422493,
1.8111053074513377,
-0.46178544857753745
],
[
0.4550431918773471,
0.16238911101785095,
0.22785727924001623
],
[
1.5196247811726076,
3.620905934032322,
-0.03216363332930495
],
[
0.6494992113026546,
0.7645718892327534,
0.06852598187325906
],
[
-3.0090597139176776,
2.8827050842977395,
-0.26645144865481496
],
[
-1.2702628932844773,
-0.10374830302892173,
-0.04820289822743457
],
[
1.6245291552770174,
2.547909276536262,
-0.35967169902591023
]
] |
[] | null | null | null | null | null | null | 6.278274
| 3.053046
| null |
CO_6515029345049252931038731
|
6515029345049252931038731462384547324763719336787894282803118428851845609806965464135912392862715853556889059029519758628498270285785007526837975775603991
|
12824574797507524158915893381920132597208123096939698395744472153787240238647077227463120768022637193618071848005789604997729741907395378297061625010500474
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.039832,
-0.808467,
0.007183
],
[
2.297347,
-1.192399,
-0.03861
],
[
3.068319,
-0.156717,
-0.025413
],
[
2.303098,
0.981457,
0.089033
],
[
0.97321,
0.586997,
-0.000572
],
[
-0.179542,
1.409138,
-0.042297
],
[
-1.532553,
1.220618,
0.031771
],
[
-2.233106,
-0.067401,
-0.069667
],
[
-3.517705,
-0.207642,
0.002672
],
[
-1.483666,
-1.237591,
0.05901
],
[
2.527156,
-2.242147,
-0.184315
],
[
2.731808,
1.878084,
0.022016
],
[
0.034053,
2.450928,
-0.110472
],
[
-1.974736,
2.10423,
-0.095677
],
[
-1.986925,
-2.038479,
0.000036
],
[
0.223655,
-1.520266,
0.085751
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0230/MD_6107669274790657229220230.json
| null |
{"conformation-identifier": "cis_2", "dipole-moment": [0.5146715832549628, -1.3830013369595608, -0.412234933787459], "electronic-spatial-extent": 1582.6936, "isotropic-polarizability": [151.795357, -4.00339751, 85.105082, 151.795357, -4.00339751, 85.105082], "mulliken-charges": [[-0.588689], [0.10887], [-0.329068], [-0.158238], [0.220245], [-0.219508], [-0.276485], [0.461654], [-0.394262], [-0.634202], [0.228739], [0.249455], [0.232774], [0.260656], [0.437596], [0.400462]], "quadrupole-moment": [[-81.6131, 1.7007, 0.4135], [1.7007, -40.093, -0.145], [0.4135, -0.145, -59.5521]], "rotational-constants": [3.7384235, 0.8033218, 0.6618126], "hash": "6107669274790657229220230826129130280051788703855309991948555190931870049977674597735215914768294278642265645793769483188219400726596122880162944997488135", "id": "MD_6107669274790657229220230"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002852758524426139704515
|
10028527585244261397045151559573520307170794709235570878910836114448028503191336612249121071858913183624320958753632727879860203793675202132817780462537634
| 2025-04-16T21:43:16
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.583306
|
[
[
-2.818062754589601,
-1.572436279969318,
0.5303492770975166
],
[
2.748799174481896,
-3.573019178717978,
-0.05533004915411844
],
[
-1.956634200154096,
0.9325548991864588,
-0.19429074887835374
],
[
-1.5214947449062666,
-1.2706135918315293,
-0.11125823987705083
],
[
4.267888394750172,
-0.14918597920830165,
-0.19813598875393587
],
[
-2.6753850616432064,
-0.1709738206419241,
-0.004464464494878765
],
[
0.9946556928699564,
2.1096627452901138,
-2.361595685473562
],
[
2.918841535669083,
1.2183010928442903,
1.8362212369588262
],
[
-2.5694540458244424,
-2.5091146638756556,
-0.6692066698743869
],
[
2.6356157949854104,
-0.3620030730326922,
0.1937026860361119
],
[
-2.622257214245108,
2.7394888479667006,
0.4672278580823633
],
[
1.3093175987971348,
-0.13084310822353784,
-0.05619106036699853
],
[
0.2954167318038334,
-2.807327933770821,
1.7880166418029384
],
[
-0.39825188163648634,
1.7018563851294286,
-0.12379818119373616
],
[
-2.533347110723774,
0.5591539691083467,
-0.4561050577126299
],
[
1.9243521417875677,
3.2844996897464194,
-0.5851415541981053
]
] |
[] | null | null | null | null | null | null | 4.508373
| 3.056903
| null |
CO_8980224007505037410825668
|
8980224007505037410825668612899413725194273960008724411195108504298547728649692260089332859660570642362470631869283977096131699823523565065795566310057421
|
12342911882110055471019987737951007665584939283450155915767577539232271795233161099994112438437766418983981207239141278837698279957022626323150820885091323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.843821,
-1.058539,
-0.042339
],
[
3.149233,
-0.706588,
-0.080565
],
[
3.406275,
0.57126,
-0.005842
],
[
2.127887,
1.134391,
0.025036
],
[
1.09114,
0.158388,
0.009049
],
[
-0.289197,
0.373013,
-0.035346
],
[
-1.26108,
-0.570484,
0.376087
],
[
-2.659821,
-0.16146,
-0.001923
],
[
-3.559736,
-0.88999,
-0.159523
],
[
-2.870201,
1.182712,
-0.013049
],
[
4.021514,
-1.592362,
-0.203288
],
[
1.759938,
2.16986,
0.079893
],
[
-0.56983,
1.44093,
-0.541264
],
[
-1.041729,
-1.664045,
0.600099
],
[
-3.785661,
1.215549,
-0.118771
],
[
1.372868,
-2.069422,
0.070412
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/3385/MD_1257623034644555974173385.json
| null |
{"conformation-identifier": "trans_2", "dipole-moment": [0.44584102381618074, -1.6098012657906107, -0.1355698256360725], "electronic-spatial-extent": 1977.8143, "isotropic-polarizability": [162.162992, 6.79522221, 86.3878974, 162.162992, 6.79522221, 86.3878974], "mulliken-charges": [[-0.592816], [0.127223], [-0.311324], [-0.158743], [0.227339], [-0.191153], [-0.318697], [0.419668], [-0.340008], [-0.534836], [0.209307], [0.229945], [0.247323], [0.214658], [0.404096], [0.368017]], "quadrupole-moment": [[-68.9179, -15.0004, -0.4047], [-15.0004, -49.7821, -1.9125], [-0.4047, -1.9125, -59.9441]], "rotational-constants": [4.8662457, 0.5760707, 0.518215], "hash": "12576230346445559741733856811727324377945770288010598998009070832130350773348678842132109236929901356298836911381347337325991851332173520241094758311175164", "id": "MD_1257623034644555974173385"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002834769138764012502703
|
10028347691387640125027035234415321312559044460881874141384309993989839030258229672140674682720816756973110615122445148635639688008588348906599284074950241
| 2025-04-16T21:44:51
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.453288
|
[
[
-3.8465340149272857,
4.737202754921272,
0.13374336463882988
],
[
4.862980994509846,
0.6149902171623451,
1.7945138723188612
],
[
-0.9262948272774282,
-0.8669701056996727,
-0.15152954024670406
],
[
-0.33299361832180896,
1.8610622640568515,
-1.6107485535725419
],
[
3.836550881991323,
-1.6361430364567726,
-0.07319562044478567
],
[
-4.687093486131539,
1.4256429184583468,
1.4197483032317062
],
[
5.527690701138367,
1.5099053406339011,
-0.8253703160392433
],
[
0.508226883648187,
-1.9205288077156577,
-0.7541911093958592
],
[
-1.1202852712415905,
-0.5882993323617313,
0.47418994415039056
],
[
2.0102009349567527,
3.877555461141177,
0.3367010470381389
],
[
-0.2651174057800091,
-0.33207120915215754,
-0.5153286834922174
],
[
-0.9026402617008309,
-3.5963244855656056,
0.06653785021274883
],
[
-0.7629373871775331,
-1.1991687901741386,
0.7855167171795174
],
[
-0.8291779663784772,
0.31198548980152263,
-0.4643277045112199
],
[
-2.375607172291859,
-2.3616740012927937,
-0.3985080664108872
],
[
-0.6969689850161124,
-1.8371647806010347,
-0.2177515560788085
]
] |
[] | null | null | null | null | null | null | 6.103671
| 3.147145
| null |
CO_6605425687953963311737624
|
6605425687953963311737624957382434441812734910835584141979509838051276572538485763948943190718012849136114999386410279702802834671951348721013441500328906
|
7873356258480550987477291997234695694655056585484818534649938226501516227450552687640643758273826493592615388473328227366885769596994533168407394461914624
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.007381,
-1.026523,
-0.127068
],
[
2.258095,
-1.238221,
-0.148604
],
[
3.021399,
-0.112114,
0.097641
],
[
2.134473,
0.889341,
0.219052
],
[
0.801348,
0.402524,
0.003333
],
[
-0.301743,
1.193366,
-0.206744
],
[
-1.7232,
1.019614,
0.075027
],
[
-2.499477,
-0.153715,
0.062903
],
[
-3.635755,
-0.14806,
-0.302968
],
[
-1.801389,
-1.375867,
0.283243
],
[
2.754435,
-2.189715,
-0.040133
],
[
2.461128,
2.083482,
0.27005
],
[
0.027555,
2.246564,
-0.486048
],
[
-2.224065,
1.956524,
0.152247
],
[
-2.36734,
-2.084072,
0.215901
],
[
0.128577,
-1.477128,
-0.079171
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4260/MD_4496482911475126025704260.json
| null |
{"conformation-identifier": "cis_2-trans_3", "dipole-moment": [0.2526327214498132, -1.593981958671174, 0.07507490379483009], "electronic-spatial-extent": 1648.9419, "isotropic-polarizability": [167.512669, -7.67632669, 88.6348883, 167.512669, -7.67632669, 88.6348883], "mulliken-charges": [[-0.565113], [0.105537], [-0.319546], [-0.107273], [0.176849], [-0.224981], [-0.307325], [0.449379], [-0.327524], [-0.643671], [0.242708], [0.204555], [0.231381], [0.246396], [0.425077], [0.413553]], "quadrupole-moment": [[-76.9626, 1.817, -2.951], [1.817, -42.4001, -0.1226], [-2.951, -0.1226, -60.0627]], "rotational-constants": [3.7922797, 0.7581919, 0.6394975], "hash": "4496482911475126025704260301157948957921611283543609332814549975703814240206666501404157913115238310911013406998953295331876743932687415641543120681693385", "id": "MD_4496482911475126025704260"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002808584061017746933156
|
10028085840610177469331563787430037711401546097392071991303299894887375104727483044679721886443534500779322178053641123157134161076310625589140511576440032
| 2025-04-16T18:45:49
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,377.288156
|
[
[
-2.9321672062818034,
-1.798859603244071,
-1.7703286823570685
],
[
-0.6951328055852999,
-3.267039684356134,
-0.5765088677786656
],
[
1.6003689050212837,
2.593317847821561,
2.0120299667192305
],
[
-0.28201747620272144,
3.9209999662967596,
-1.354202950475945
],
[
1.5865997704393877,
-1.5855141476057562,
0.8532569697567418
],
[
-0.4691690413889939,
-0.21542979799992956,
1.6083481197199108
],
[
-2.400136992995931,
0.22076175288905625,
1.1642901227413422
],
[
5.184808309387023,
-2.877358165584977,
0.3609118966150312
],
[
0.5253332080111085,
0.09220476724687433,
-0.8743562696148468
],
[
-7.098880818557938,
-0.5758535962852511,
-0.2609484639464073
],
[
-0.006639823928089445,
0.6644619550743125,
0.25394919971862656
],
[
-0.4094201905420176,
-3.927984420967129,
-1.3500018184238014
],
[
0.5894128259596593,
1.9020710598168011,
0.6806121888088847
],
[
-0.1654818916795013,
0.2638233692790459,
-2.5419442644898393
],
[
3.403433496973074,
2.8171135545192136,
1.4253515609850922
],
[
1.5690897827928356,
1.7732851945216968,
0.36954118917756396
]
] |
[] | null | null | null | null | null | null | 7.126978
| 3.282165
| null |
CO_1143434165263013071322440
|
11434341652630130713224402215970642508923748367996968216676444620068280048141866727631728725382262261346066077649081829179013551537586414945646971387863659
|
7501511158689292208971911693783651975236331334924380337973679274794508183202707508180975524148860411729719264101233826646804781569056331398061392994349933
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.194838,
-0.994912,
-0.209202
],
[
2.47527,
-1.215074,
0.097766
],
[
3.075582,
-0.154292,
0.424525
],
[
2.154904,
0.841594,
0.403651
],
[
0.973395,
0.364878,
-0.242758
],
[
-0.223983,
1.042869,
-0.598094
],
[
-1.428714,
0.919215,
0.053391
],
[
-2.340337,
-0.255496,
-0.000986
],
[
-1.977098,
-1.394954,
-0.28017
],
[
-3.533522,
-0.03947,
0.3216
],
[
2.885828,
-2.231378,
-0.011147
],
[
2.355739,
2.041626,
0.775196
],
[
-0.088141,
1.886811,
-1.227424
],
[
-1.795894,
1.684581,
0.820243
],
[
-4.236123,
-0.835266,
-0.010301
],
[
0.44578,
-1.72732,
-0.450698
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2114/MD_4798740997299254548262114.json
| null |
{"conformation-identifier": "cis_1-trans_3", "dipole-moment": [-3.210391047962789, -0.052775961924611745, -0.92518632031111], "electronic-spatial-extent": 1679.9396, "isotropic-polarizability": [161.138131, -0.956758727, 86.9434755, 161.138131, -0.956758727, 86.9434755], "mulliken-charges": [[-0.567605], [0.109096], [-0.295674], [-0.177445], [0.224313], [-0.235926], [-0.297616], [0.420278], [-0.418039], [-0.460492], [0.222335], [0.187479], [0.261772], [0.234523], [0.409316], [0.383686]], "quadrupole-moment": [[-57.4258, -0.6627, -1.4589], [-0.6627, -51.3748, 0.5219], [-1.4589, 0.5219, -58.0501]], "rotational-constants": [3.8898186, 0.7250985, 0.6350377], "hash": "4798740997299254548262114308193006243493676841991967981927490073616069095119888595578011095500686683725538604247091564594375324709126287807147477225987644", "id": "MD_4798740997299254548262114"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002814230935656137030820
|
10028142309356561370308202564966769715034612110729203661818039813474964193628788102461594498164290146227253156466190452943607781346214685656900653063642757
| 2025-04-16T20:50:01
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.466208
|
[
[
0.30047054469281265,
-0.08960774680401143,
0.5571517477994652
],
[
5.838188447484858,
-3.317235136542472,
-0.9648100123860287
],
[
-3.275335710454818,
1.9102887700962539,
1.638692182948418
],
[
2.6169312757386805,
2.0939103127226963,
-0.6384361119612392
],
[
-1.76671849278333,
-0.5445619784927368,
0.9979522077901728
],
[
2.2879666797861726,
0.29598376301766693,
1.0890628675611485
],
[
0.3716076366573059,
-0.8428328411111722,
0.18082155925612867
],
[
-1.501196446700278,
-0.8261494118876873,
-0.3428880996015957
],
[
0.743659251504531,
4.678195307542243,
-0.3422257832839956
],
[
3.7351620294217773,
-2.530078312301631,
-0.42000372761806537
],
[
-6.421401211096249,
3.6106221876497226,
-0.3510026571999066
],
[
0.6657217958958344,
-0.9461924446800988,
-0.44613678575615395
],
[
0.9900382991259672,
-0.6373408217776304,
-0.3420102733704039
],
[
-1.2572949146209205,
1.0605819803524865,
-0.3740714739276079
],
[
-2.8242104178441068,
-0.20377549906973694,
0.7778908749758083
],
[
-0.5035887153861612,
-3.711808077291817,
-1.0199865152261445
]
] |
[] | null | null | null | null | null | null | 7.375242
| 3.120676
| null |
CO_2977722929793725036079195
|
2977722929793725036079195979729169789535499421293215428799474720644769872087586849292031845751590085808320673492365121587391008146169228350877809360839893
|
13193745113164318169683301352955204505165293358922029228423571683942826898080853070242067351914202441977577942821228402037306282294437994538891748657718862
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.078901,
1.112523,
0.074672
],
[
-3.27656,
0.447378,
0.126804
],
[
-3.163833,
-0.87666,
-0.094513
],
[
-1.902879,
-1.14966,
-0.024895
],
[
-1.145772,
0.049948,
-0.072563
],
[
0.198869,
0.325619,
-0.128407
],
[
1.27088,
-0.504699,
0.024073
],
[
2.624639,
0.050018,
0.02839
],
[
2.880517,
1.185469,
-0.059155
],
[
3.561226,
-0.84502,
0.086781
],
[
-4.06316,
0.963665,
0.024078
],
[
-1.573493,
-2.141694,
0.126105
],
[
0.323583,
1.425159,
-0.113825
],
[
1.372064,
-1.61363,
0.18342
],
[
4.509078,
-0.511864,
-0.136914
],
[
-1.889634,
2.188318,
0.331347
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8128/MD_6765278885528719204268128.json
| null |
{"conformation-identifier": "trans_3", "dipole-moment": [-0.327146869837074, 1.7256958849096409, 0.4772664768828], "electronic-spatial-extent": 1967.4127, "isotropic-polarizability": [167.102672, -5.56103487, 80.456124, 167.102672, -5.56103487, 80.456124], "mulliken-charges": [[-0.590775], [0.045705], [-0.292284], [-0.091298], [0.22371], [-0.211592], [-0.373807], [0.45795], [-0.35324], [-0.535366], [0.262551], [0.230916], [0.223464], [0.218251], [0.405796], [0.380019]], "quadrupole-moment": [[-53.7013, -15.183, -2.6977], [-15.183, -52.7255, 0.936], [-2.6977, 0.936, -59.1558]], "rotational-constants": [5.0059783, 0.5788136, 0.5199439], "hash": "6765278885528719204268128979445934856161617017009766018697799428559092588932512905455633248568636135582891627838011092136476667935623359941121414875483767", "id": "MD_6765278885528719204268128"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002894757759089910122640
|
10028947577590899101226405379150801896877558322293952040144599966105433857387604573258138672167685977080632082703683958893546837631136048742572916765822662
| 2025-04-16T17:55:33
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.357463
|
[
[
-1.9519534544145103,
-0.316459056003561,
0.628615369936067
],
[
1.5627813741339178,
0.7630648624998415,
0.2955653415986986
],
[
0.06083107982370079,
0.4758484088922568,
-0.877765398877885
],
[
-2.865768658468463,
1.6785244930693637,
1.5024136586221655
],
[
-0.44839292926816504,
-0.20261623982563945,
0.09274433907300615
],
[
0.7715198856524095,
2.4880480684568353,
-1.0766243819971513
],
[
-1.6495474342653194,
-3.880219124592394,
0.5446805063741085
],
[
2.1401244622247284,
0.4570724097752612,
0.8206530092047963
],
[
-1.5106740492233268,
-0.3847984785910861,
-0.5622711238332379
],
[
-1.4089065759203578,
2.6469669093652484,
-0.5796214973610143
],
[
1.8464357178072794,
-0.773170739927272,
-0.4595408750322545
],
[
0.3684795290305786,
-0.8749702491825597,
-0.16806595375962857
],
[
0.006329543131474628,
-2.0213783455694436,
0.3157280912167066
],
[
2.629983843714539,
2.6553343093031283,
0.028015825968260126
],
[
0.20843408189527882,
-1.339371744370469,
0.09087905474811288
],
[
0.24032358414623542,
-1.3718755861436591,
-0.5954059658807503
]
] |
[] | null | null | null | null | null | null | 4.251327
| 2.17364
| null |
CO_1215241684691370384315597
|
12152416846913703843155975454377481494265556081365551168369859090674352792327604757944833147075098653837443124971761107421406056728632569465367499343581377
|
10084430936733270577857867113246130004792902427577647429883212034926595702279617728852024236918812520178721804491752608447618494207423776460926754616854824
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.204421,
0.959151,
0.110489
],
[
-3.143935,
-0.083493,
0.186547
],
[
-2.509136,
-1.246361,
0.01343
],
[
-1.159394,
-0.976688,
-0.26918
],
[
-0.971969,
0.391044,
-0.122628
],
[
0.130942,
1.256833,
-0.094372
],
[
1.472333,
1.107494,
-0.167667
],
[
2.20214,
-0.187777,
-0.022688
],
[
1.802365,
-1.315831,
0.037936
],
[
3.567014,
-0.037949,
0.189215
],
[
-4.237072,
0.150702,
0.431234
],
[
-0.389243,
-1.682778,
-0.414279
],
[
-0.118981,
2.393204,
-0.153258
],
[
1.909226,
2.008883,
-0.102101
],
[
3.974536,
-0.881862,
0.13297
],
[
-2.361172,
1.940856,
0.422802
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/0376/MD_1160819419454059392110376.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-1.029727750807005, 4.380431334671988, 0.38304318938565945], "electronic-spatial-extent": 1686.0662, "isotropic-polarizability": [146.113186, 4.98517903, 83.4756351, 146.113186, 4.98517903, 83.4756351], "mulliken-charges": [[-0.605919], [0.100554], [-0.330893], [-0.113915], [0.268832], [-0.275448], [-0.291457], [0.423892], [-0.351629], [-0.558982], [0.233947], [0.275523], [0.19649], [0.253516], [0.408208], [0.367282]], "quadrupole-moment": [[-49.1367, -12.9845, -3.5895], [-12.9845, -54.3335, 1.7557], [-3.5895, 1.7557, -59.3603]], "rotational-constants": [3.878876, 0.7335802, 0.6218881], "hash": "11608194194540593921103760453022829564759914579250067197835790773567398945083105214212983147356271173980097527170870885966525974383293591000198444775991905", "id": "MD_1160819419454059392110376"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002839667620963172227240
|
10028396676209631722272408368664561572690890205078982696322104825944668684182805622869212948478051263410708793093055737034024204349534126198951247666050150
| 2025-04-16T22:04:30
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.143252
|
[
[
3.8819472662450023,
1.1739570613421402,
5.115346240072336
],
[
-2.6735944421702658,
1.2764967399355904,
0.37196203759371116
],
[
2.017777720501534,
-1.9192298861176316,
-1.5016113714181905
],
[
1.2550993977345652,
0.49097580614597647,
1.2914768643683778
],
[
0.23238967229510846,
-2.530404945317888,
3.075052284454042
],
[
-1.0990814303063365,
0.949894319812399,
-3.132169199269674
],
[
1.6495262483706883,
-2.4162442378763487,
4.441107868800939
],
[
1.3739646079140397,
0.2465800565100618,
-0.5723816292473599
],
[
1.0691141880386503,
-0.4178133015170708,
-0.28436417398765906
],
[
0.5646035777035812,
1.0688444792586962,
-1.6719206131712434
],
[
-0.9273230116540131,
0.3538490747033566,
1.3963407693002756
],
[
-0.8657986594239548,
0.7525582528470182,
-1.3767434568117964
],
[
-0.7524246582978624,
-0.35031951494219565,
0.6973610783330144
],
[
-2.981701884812773,
3.4136408301531933,
-3.4484938893929638
],
[
-1.4905724404517184,
-1.3187698502375305,
2.11526163216718
],
[
-1.2539261516862454,
-0.7740148846997661,
-6.516224493213064
]
] |
[] | null | null | null | null | null | null | 6.680764
| 3.245514
| null |
CO_4747397084266296578920220
|
4747397084266296578920220928665956167388130112253614936637869801056459368824211322683512250848429957228794403393553099317104457875703423658143324834125803
|
1730411271882123958344683280164898760728404509638431738329218990194793680308057557269576487581269448612001949799011807002743910161083036741585216153785068
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.54297,
-0.526558,
-1.066679
],
[
2.724295,
-0.942865,
-0.412623
],
[
2.550586,
-0.583388,
0.873741
],
[
1.335985,
-0.015579,
1.006025
],
[
0.785687,
0.237035,
-0.241635
],
[
-0.350026,
0.923595,
-0.6703
],
[
-1.675836,
0.80055,
-0.536829
],
[
-2.544907,
0.208891,
0.557334
],
[
-3.717672,
0.47998,
0.712903
],
[
-1.856787,
-0.618906,
1.375713
],
[
3.553595,
-1.376839,
-1.041043
],
[
1.151693,
0.135197,
2.09445
],
[
-0.03333,
1.563447,
-1.548191
],
[
-2.29309,
1.348933,
-1.050283
],
[
-2.561606,
-0.940263,
1.877885
],
[
1.404804,
-0.68933,
-1.946849
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/3455/MD_1227101747135698724783455.json
| null |
{"conformation-identifier": "cis_2-cis_4", "dipole-moment": [0.7639600894695372, -0.6841608774114836, -3.3437303459319323], "electronic-spatial-extent": 1692.2682, "isotropic-polarizability": [130.265226, -20.5811194, 56.246678, 130.265226, -20.5811194, 56.246678], "mulliken-charges": [[-0.588804], [0.062994], [-0.31206], [-0.175745], [0.243715], [-0.204685], [-0.287327], [0.401052], [-0.346091], [-0.494467], [0.237087], [0.213473], [0.210021], [0.272025], [0.39961], [0.369201]], "quadrupole-moment": [[-68.6338, 2.5784, -9.2264], [2.5784, -56.2172, 0.3108], [-9.2264, 0.3108, -48.9814]], "rotational-constants": [3.8209942, 0.7148723, 0.640769], "hash": "12271017471356987247834559579635845918311665678530028611689908499041258905972937451929692070201826445567042929280154275490652932232770087076760703476394466", "id": "MD_1227101747135698724783455"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002811473376957232395860
|
10028114733769572323958606172184057597363299131453437484655596635393571244793895434299127399059677586319970966660922472288870562538618270493566194083128334
| 2025-04-16T21:37:17
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.073753
|
[
[
-0.021968538602880745,
-2.5784501834653724,
-1.246199625060963
],
[
0.09633930771273741,
2.22782959227787,
0.634887731720867
],
[
-1.8298086985993542,
-2.783765310863158,
-1.024359139896238
],
[
1.6838376789013534,
-0.42800916757461016,
0.9034586954361509
],
[
-0.3883775578098439,
-1.5768102930354193,
0.36929780849967564
],
[
1.9400438448851804,
-2.4103286938654476,
-1.828525717844376
],
[
-0.81907142046408,
-2.864506812186042,
-1.639803516819223
],
[
-0.366480393046158,
-0.05197511875744283,
1.0924117815751253
],
[
0.031307095836893103,
0.81826008297502,
-0.6011685806425401
],
[
0.669645454434797,
-0.739009204743331,
-0.2942771157921367
],
[
-0.4386545654060983,
0.4544379540622731,
0.21167932900737046
],
[
-0.04351839867642144,
-0.0590758387379119,
0.14975321611043257
],
[
-1.3956375210114949,
4.685484438003122,
2.1679934781707257
],
[
-0.12421670545685318,
1.2110610704644131,
0.6099907574059515
],
[
-0.7562471181945085,
-0.05500850692322144,
0.24834208530966465
],
[
1.7628075869188056,
4.14986588952511,
0.24651876139743914
]
] |
[] | null | null | null | null | null | null | 5.348062
| 2.209447
| null |
CO_6947742135096383601976727
|
69477421350963836019767275339182061410708169589543594032808851787770649149470812392709114823279224915588979844114688351091115474143462127641473620552431
|
9679829990059723774088708829409954834712971958916858827320865534934090549160937300327307288634684168124532385338436991416792018731995274691751841779225054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.59789,
-1.013509,
0.190027
],
[
2.945747,
-0.784736,
-0.00413
],
[
3.234223,
0.562768,
-0.075525
],
[
1.971216,
1.152638,
-0.143518
],
[
0.9851,
0.23717,
0.058686
],
[
-0.424469,
0.399662,
0.233842
],
[
-1.389701,
-0.400254,
-0.127219
],
[
-2.818542,
-0.113972,
-0.018574
],
[
-3.642268,
-0.983734,
0.156914
],
[
-3.082537,
1.223883,
-0.055863
],
[
3.697226,
-1.584526,
-0.03871
],
[
1.872402,
2.221003,
-0.28876
],
[
-0.689862,
1.202604,
0.725678
],
[
-1.20884,
-1.405141,
-0.618995
],
[
-4.017109,
1.358905,
-0.171443
],
[
1.097659,
-2.05718,
0.148486
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/3852/MD_5930551509347509277973852.json
| null |
{"conformation-identifier": "trans_2-trans_3", "dipole-moment": [-0.775120862669344, -1.1314503342398903, -0.42275249726762065], "electronic-spatial-extent": 1964.3397, "isotropic-polarizability": [141.296389, 6.51881324, 83.5865382, 141.296389, 6.51881324, 83.5865382], "mulliken-charges": [[-0.563161], [0.072305], [-0.321773], [-0.15434], [0.187605], [-0.181502], [-0.306482], [0.421311], [-0.34243], [-0.536941], [0.233319], [0.22663], [0.274983], [0.20925], [0.414977], [0.366249]], "quadrupole-moment": [[-67.2932, -16.1583, 2.2373], [-16.1583, -49.6602, 0.9869], [2.2373, 0.9869, -59.0039]], "rotational-constants": [4.7508593, 0.584355, 0.5232915], "hash": "5930551509347509277973852097731547145976823906513025258062421355577552066173275532813093753115043306676969921927981571367513308229648377849045583587925198", "id": "MD_5930551509347509277973852"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002804300746536887264472
|
10028043007465368872644728353701911475274627811837489311947730420152266699849169078281174333200016599913654032401406610291025699411970011946960299583582609
| 2025-04-16T21:51:46
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,378.698378
|
[
[
-4.936567371297601,
1.9731264421051555,
-5.372020038400282
],
[
4.375178444571874,
-3.387832450992536,
0.047753057921039746
],
[
-0.5855234145222122,
0.02523790266784155,
2.4841952181142504
],
[
-2.873725504564749,
2.021134039294217,
-1.5768994074902638
],
[
0.8594727158376846,
-2.701029970029511,
3.3347578254413883
],
[
-3.4886517012445317,
0.19209003836248956,
0.2758315549249003
],
[
1.5644483235180515,
1.3679876145242937,
-3.04960113444388
],
[
3.585489803078443,
-2.1459687352405825,
2.473475823917776
],
[
-1.6992672836860154,
1.3798372659149338,
-1.2954144582894886
],
[
-2.081739427633605,
0.5105361461629994,
-0.27073326194161024
],
[
-1.675043732856759,
1.0576831637552762,
0.17836430401134323
],
[
2.6013053414741587,
0.09076541196380418,
-0.9165906590948029
],
[
0.34723501323451533,
-0.2816929514915123,
0.28815938018490084
],
[
0.9794134701242181,
-0.4054977661328393,
0.8706371166655654
],
[
0.02704081201655088,
-0.4887915506939035,
0.41334935124293537
],
[
3.0009346662162,
0.7924152969857253,
2.1147352758141555
]
] |
[] | null | null | null | null | null | null | 7.557878
| 3.229707
| null |
CO_1213508086783241905815885
|
12135080867832419058158851509883741312282829586331601358981531977298208074422433303707334391966713301454090965919980081011398270468617279489527324222009795
|
7519184988006658845597199263913057951579206240534492554952976259901064915101785695289971578054420369533528475747988839297497004728374532074585686938408922
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.478323,
-0.855054,
-0.873585
],
[
2.560342,
-1.157116,
-0.24135
],
[
2.762584,
-0.455213,
0.823255
],
[
1.655536,
0.321033,
0.949349
],
[
0.982105,
0.345665,
-0.318585
],
[
-0.17051,
1.04506,
-0.798465
],
[
-1.490492,
0.958835,
-0.360756
],
[
-2.082767,
0.031205,
0.559121
],
[
-1.43996,
-0.808461,
1.218112
],
[
-3.352119,
0.251177,
0.683311
],
[
3.354432,
-1.923673,
-0.551992
],
[
0.954866,
0.634326,
1.821431
],
[
-0.075268,
1.760498,
-1.632463
],
[
-2.249794,
1.549619,
-0.954601
],
[
-3.752972,
-0.33657,
1.319475
],
[
0.811032,
-1.285998,
-1.655817
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2808/MD_5645380035750823200302808.json
| null |
{"conformation-identifier": "cis_1-cis_3", "dipole-moment": [-3.5435043336807057, -0.3593389573748825, -3.445032559794627], "electronic-spatial-extent": 1564.6789, "isotropic-polarizability": [118.078616, -18.2590925, 67.2176255, 118.078616, -18.2590925, 67.2176255], "mulliken-charges": [[-0.517749], [0.114544], [-0.313343], [-0.120482], [0.142659], [-0.264126], [-0.267177], [0.418837], [-0.373585], [-0.497791], [0.215554], [0.225642], [0.232353], [0.21922], [0.422477], [0.362965]], "quadrupole-moment": [[-56.6341, -1.6379, -9.0018], [-1.6379, -55.3083, 3.4235], [-9.0018, 3.4235, -53.9858]], "rotational-constants": [3.5106579, 0.7762719, 0.7222513], "hash": "5645380035750823200302808419543648392147729805645940153217239523460899985465038522876717968826364896044091340118024769702560482657637187629965794660065389", "id": "MD_5645380035750823200302808"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002868512443623919411004
|
10028685124436239194110043892885998232482652337238672244266782018875318386111054859480574827771048421336973008086176177089200654896236927104057040626848319
| 2025-04-16T20:58:52
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.942745
|
[
[
4.688280770406157,
2.1808491510239065,
-0.6540376207404457
],
[
-1.3006342616344628,
7.407828549317364,
0.66499792735524
],
[
0.3662767102096661,
-2.0224919420115204,
-0.9603789208174015
],
[
3.288303020631408,
3.27835778576424,
0.5028435581067868
],
[
-3.502709467929741,
-1.2102067441211979,
0.139323739569131
],
[
-1.1182207263785997,
1.155866055677532,
0.16033058253755852
],
[
4.582653093403971,
2.079506732587497,
-0.7250999964309115
],
[
-5.522323265017939,
-0.23768995118643688,
0.36968095437564136
],
[
3.1874466950638083,
-1.2878592700159335,
0.1535760359615991
],
[
1.4519595019797829,
0.086128066454968,
-0.03982850488744406
],
[
1.1021355929901515,
-3.846253610355867,
0.10795858821029916
],
[
-1.2378129418452033,
-2.552913672811793,
-0.04158950524555992
],
[
-0.09770497516326712,
-2.5559687610929465,
-0.08784417534217819
],
[
-0.8322191706995568,
-0.014090728234867246,
0.1711087007429385
],
[
-1.0821568315541603,
0.004680951427883137,
-0.22534464242115806
],
[
-3.9732738473061646,
-2.465742663844902,
0.4643032276038303
]
] |
[] | null | null | null | null | null | null | 7.550483
| 3.537521
| null |
CO_2650327716857496912664879
|
265032771685749691266487910790180832804744227495096001506252422423403269774472340707538051958159062644880673423337365115710711564658921930654900957128609
|
2080200718734765047882244304260964719815333706724487548245080970860040696860640538999627522938058196763633271935774085554219416416707567860317158866169674
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.076325,
-0.847243,
-0.089269
],
[
2.401522,
-1.198307,
-0.06698
],
[
3.137802,
-0.056753,
0.046212
],
[
2.276755,
0.96081,
-0.024804
],
[
1.005179,
0.557237,
-0.049938
],
[
-0.19225,
1.369793,
0.043049
],
[
-1.560994,
1.077377,
0.115855
],
[
-2.263881,
-0.123244,
-0.018212
],
[
-3.513826,
-0.026933,
-0.167315
],
[
-1.615078,
-1.274904,
0.176111
],
[
2.85903,
-2.080268,
0.001127
],
[
2.702972,
2.068946,
-0.001313
],
[
0.009012,
2.532534,
0.076805
],
[
-2.124463,
1.985763,
0.065513
],
[
-2.133274,
-2.064435,
0.285701
],
[
0.456954,
-1.526201,
0.059876
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6929/MD_2923202428726563704416929.json
| null |
{"conformation-identifier": "cis_2", "dipole-moment": [0.70288439874946, -2.2539235950486747, 0.5490339831736268], "electronic-spatial-extent": 1624.8527, "isotropic-polarizability": [153.069521, -4.65110056, 87.7609224, 153.069521, -4.65110056, 87.7609224], "mulliken-charges": [[-0.611757], [0.05807], [-0.313873], [-0.133548], [0.268644], [-0.219677], [-0.289797], [0.461802], [-0.384188], [-0.586214], [0.2597], [0.207875], [0.214834], [0.245428], [0.43247], [0.39023]], "quadrupole-moment": [[-79.9728, 1.9311, -2.0171], [1.9311, -40.3859, -1.0401], [-2.0171, -1.0401, -59.745]], "rotational-constants": [3.8297964, 0.7722297, 0.6450418], "hash": "2923202428726563704416929709814063823563881295536968442225990643083839510679022474831230537087070638555023020332249965809019890329484508354335322086014490", "id": "MD_2923202428726563704416929"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002889369624322019665998
|
10028893696243220196659986293540320181807738598849811909789689570534446454613939180637963796594862791133465206960723120774593535325578794813452118388577164
| 2025-04-16T18:59:11
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.068154
|
[
[
2.5479036201080834,
-2.563035131127751,
0.038552568956651316
],
[
-0.3965078505629052,
-0.43183018765317444,
0.029581113911408125
],
[
-0.8560494455042008,
2.9479102800316896,
-1.9269158921483276
],
[
2.112938588536442,
0.4256987223520877,
0.816654891502178
],
[
-0.17641633299089865,
1.3168714500967573,
0.08876823001820873
],
[
-2.0937613429733104,
-1.9259665892337927,
-1.0900211693386945
],
[
2.3626080832733223,
4.00995460133448,
0.5757515234676708
],
[
-0.419901089157667,
-3.958159511259329,
-0.7487108532443133
],
[
-0.3070018680440282,
-0.3740357355859361,
0.08483634394735044
],
[
1.4043643098269911,
5.439975955157322,
0.43056242783220305
],
[
-2.383758290985031,
-0.7066889397755626,
1.311742715245453
],
[
1.2456459121643857,
1.9982493650147555,
-0.9362507579360606
],
[
-0.26123709604972173,
0.6218010194876412,
0.5080556481406087
],
[
1.43083598232466,
-2.6525837425462626,
-0.3610935708037021
],
[
-2.4419243703835813,
-1.8517877787274764,
0.21882247219917647
],
[
-1.7677388095825397,
-2.2963737775654485,
0.9596642568281155
]
] |
[] | null | null | null | null | null | null | 5.634799
| 2.795293
| null |
CO_6116631603180988459527163
|
6116631603180988459527163702449373396707354773567384794300742031375149911937255935493878908869921924508312425893192582625285428840702276235549154418973289
|
511703538071220650264452103729534211038061626420971182001668772419743268753480478103899661277618614639444216162424050229387354104570582715295153428946375
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.103557,
0.981338,
-0.330825
],
[
3.05965,
-0.053152,
-0.245838
],
[
2.544737,
-1.246958,
0.235712
],
[
1.138766,
-1.033034,
0.3153
],
[
0.881277,
0.331949,
0.049572
],
[
-0.184749,
1.289457,
0.278231
],
[
-1.572104,
1.111041,
0.297601
],
[
-2.33481,
-0.02339,
-0.018083
],
[
-3.517942,
0.033155,
-0.186331
],
[
-1.629288,
-1.352156,
-0.225547
],
[
4.142214,
0.142593,
-0.675479
],
[
0.456909,
-1.873683,
0.720685
],
[
0.206786,
2.287018,
0.205965
],
[
-2.21432,
2.11454,
0.433728
],
[
-2.21629,
-2.03899,
-0.092576
],
[
2.441845,
1.947049,
-0.684605
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2530/MD_3990607626734895510032530.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [2.939158045903973, 3.386488320666955, -0.36329868845792135], "electronic-spatial-extent": 1660.173, "isotropic-polarizability": [162.777739, -9.31890159, 88.3764305, 162.777739, -9.31890159, 88.3764305], "mulliken-charges": [[-0.595996], [0.09646], [-0.328014], [-0.072622], [0.222236], [-0.219192], [-0.318342], [0.472735], [-0.31947], [-0.647962], [0.226194], [0.243099], [0.231879], [0.218104], [0.410783], [0.380107]], "quadrupole-moment": [[-62.5352, 13.6523, -6.9793], [13.6523, -48.0786, -2.6805], [-6.9793, -2.6805, -59.4429]], "rotational-constants": [3.5159365, 0.7556487, 0.6365742], "hash": "3990607626734895510032530470470386696721354535671255285100397206379236638173256311983347215574380935714796409629407022841183735395970602154566375857296558", "id": "MD_3990607626734895510032530"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002865783809969715433831
|
10028657838099697154338319301130155235544841953876175970535608197954640700896343288752860280320624834963904021585948190855417225145407679428102012424625138
| 2025-04-16T20:04:53
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.056946
|
[
[
0.9534944306595652,
0.7179576245702206,
-0.07211035756567467
],
[
-0.9666760166199628,
3.7609936513600393,
2.862781498747523
],
[
-1.5575323630507145,
-4.241023806182411,
-3.5751763347368706
],
[
2.4490160400789653,
-1.1640576949652903,
1.1013453385515741
],
[
-0.09203414880418823,
2.264548912861947,
1.6718216256781238
],
[
0.903033846257889,
-3.380604101423536,
-3.4492426976396167
],
[
-3.1563132515719876,
1.9630219016516581,
3.6878157715309037
],
[
-2.788440091642119,
-5.8434296938348345,
-4.734973350887922
],
[
2.394473674259707,
3.957116465903257,
2.7037734405401164
],
[
-2.449547332951127,
1.7563219263696113,
0.22870111548006414
],
[
-0.33019327499697476,
0.5923226468807801,
0.40327705243005385
],
[
-0.8503753281323635,
-0.4133608697875893,
-1.6738248240064177
],
[
1.4575431679228423,
1.4929152301590058,
1.7910032873031345
],
[
1.0091996038460511,
0.1010626823519575,
-0.9872860354406481
],
[
2.9268175107770267,
-0.5279205611039941,
0.8977277052500848
],
[
0.09753353396739146,
-1.0358643662328963,
-0.8556332352344295
]
] |
[] | null | null | null | null | null | null | 8.021287
| 3.462862
| null |
CO_2537178254485638175207048
|
2537178254485638175207048561613139093658490622415321547091393323817512866479456452258490618582603505094823008236939073086703712805965475368638992401591126
|
11644991424214177979910073596982364475559060223660346883306116533816879170633847801723847777327784841798335950730147468410538730927985323300433685641178223
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.86928,
-1.004187,
-0.643908
],
[
3.158194,
-0.760514,
-0.31114
],
[
3.162296,
0.459748,
0.586352
],
[
1.811431,
0.804923,
0.618855
],
[
1.013195,
-0.088632,
-0.145331
],
[
-0.407878,
-0.04322,
-0.401513
],
[
-1.343529,
0.321714,
0.407136
],
[
-2.760881,
0.263877,
0.0553
],
[
-3.267566,
-0.693894,
-0.68316
],
[
-3.562137,
1.167433,
0.529143
],
[
3.980188,
-1.406555,
-0.644821
],
[
1.668202,
1.51467,
1.48264
],
[
-0.881972,
-0.615042,
-1.349247
],
[
-1.309778,
0.657275,
1.474655
],
[
-4.525916,
1.111524,
0.145662
],
[
1.484096,
-1.769543,
-1.131327
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6102/MD_8968724650672817984366102.json
| null |
{"conformation-identifier": "trans_2-trans_3", "dipole-moment": [-0.574573080344661, -1.2134511425158223, -0.8605811351447525], "electronic-spatial-extent": 2032.8869, "isotropic-polarizability": [159.779047, -11.9245172, 65.7257943, 159.779047, -11.9245172, 65.7257943], "mulliken-charges": [[-0.568352], [0.040247], [-0.323452], [-0.154765], [0.272047], [-0.235085], [-0.223435], [0.381644], [-0.428431], [-0.485313], [0.248418], [0.224166], [0.222585], [0.228549], [0.423321], [0.377856]], "quadrupole-moment": [[-58.8696, -16.2571, -8.9005], [-16.2571, -54.9495, 3.1763], [-8.9005, 3.1763, -56.4208]], "rotational-constants": [4.727362, 0.5616864, 0.5051543], "hash": "896872465067281798436610229128650029521204549340130464745865797798091253999112581724661645672672296443274530129861112043491615059189077301030558729895439", "id": "MD_8968724650672817984366102"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002856938179222211625964
|
10028569381792222116259648001080299016722375823493693515428038736656760771965114276350005136152043276441788400915807698129117892372673183106535362174886646
| 2025-04-16T21:09:02
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.656709
|
[
[
-1.6792519097330882,
3.5727394940556,
-0.29517160277541726
],
[
-2.148547449424978,
-0.5978471774383393,
-0.8709752682264768
],
[
2.0717906960653814,
-0.5511472435999432,
1.2510905328184083
],
[
-2.476702199128581,
0.5652212082385731,
-0.32190959019613374
],
[
0.9291831023493973,
2.6389411062672625,
-0.4865166895468298
],
[
-0.06655589936084491,
0.6525213894562255,
0.8206106374155338
],
[
-1.038249681995669,
-0.22875449159323719,
0.7465430014339574
],
[
-4.719750925640808,
-0.26246073573090273,
-1.5201644044208138
],
[
5.5796219054443155,
0.5071458888012469,
0.3404143378709446
],
[
-2.3354727060620455,
-0.925166832654534,
1.2176263838067722
],
[
1.1116671372691913,
0.3009739153786036,
-0.2753828459041411
],
[
0.88104072790347,
-0.18859811955975134,
-0.3007484295825883
],
[
0.3709324648211189,
-0.9484124898959176,
-0.7842731257334896
],
[
1.8368719318876239,
-1.2966317730555248,
0.04671942280457397
],
[
1.7871503341164003,
1.1203681122033649,
-0.715232460318083
],
[
-0.1037275285108852,
-4.3588921994506515,
1.147370049131709
]
] |
[] | null | null | null | null | null | null | 5.612955
| 2.647456
| null |
CO_6029828973742455797253515
|
6029828973742455797253515113016466955444261026782486908623886064627797324832878710912259572611147313075694850268114903815426740307616595935159939224617887
|
753711062730182498393122372274854288915121956351882157543270536291157994150680731813522495852553092635881708969126318231491441507861344767724792210524011
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.246262,
0.93047,
-0.047979
],
[
3.14483,
-0.06852,
-0.014417
],
[
2.516007,
-1.243776,
-0.029116
],
[
1.226344,
-1.019724,
0.118527
],
[
0.920704,
0.327034,
0.065562
],
[
-0.221286,
1.277554,
0.034586
],
[
-1.584288,
1.195551,
-0.075689
],
[
-2.358411,
-0.052668,
0.014838
],
[
-3.658358,
-0.116965,
0.050669
],
[
-1.658018,
-1.199946,
-0.115069
],
[
4.188959,
0.036817,
0.054036
],
[
0.415313,
-1.738142,
0.271623
],
[
0.040541,
2.338866,
0.298546
],
[
-2.322011,
2.086235,
-0.053722
],
[
-2.402184,
-1.874667,
0.085594
],
[
2.364415,
2.058035,
-0.295295
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2684/MD_1229983141746983809472684.json
| null |
{"conformation-identifier": "cis_4", "dipole-moment": [3.4596481457946777, 3.1632708741072113, 0.27609161731438886], "electronic-spatial-extent": 1701.1708, "isotropic-polarizability": [159.853109, -6.73301457, 87.2282793, 159.853109, -6.73301457, 87.2282793], "mulliken-charges": [[-0.577882], [0.105835], [-0.320589], [-0.084394], [0.206572], [-0.253755], [-0.307309], [0.4427], [-0.419136], [-0.51607], [0.248464], [0.250731], [0.222514], [0.234048], [0.406313], [0.361958]], "quadrupole-moment": [[-64.6821, 12.7945, -0.8944], [12.7945, -48.5362, -1.4718], [-0.8944, -1.4718, -59.9882]], "rotational-constants": [3.9173863, 0.7246098, 0.6127882], "hash": "12299831417469838094726842093731516342072777088844475332383559165501551292971954455126243186526977103347606380174393317121202273193318283019643092376036748", "id": "MD_1229983141746983809472684"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002847975760244214620704
|
10028479757602442146207040266803966917827074849235372609010374828987446263238762350079485823982097967604409260894287261226461194975259266568361627308552052
| 2025-04-16T21:21:36
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.251127
|
[
[
0.9300894164097776,
6.8319980415434935,
0.24321936684105924
],
[
0.39727100556830147,
-2.5014689213291734,
0.166965675634808
],
[
-3.241065931804375,
-1.4339838874500113,
-0.20839484685255139
],
[
2.055368439557509,
0.22010802405787228,
0.4699113704542792
],
[
-2.3357309477194206,
2.1019426978461997,
0.03730254975132987
],
[
5.58886774867828,
0.5827125296721368,
-0.4721033392175042
],
[
-4.270648423168716,
-3.9755508681803597,
0.5095375809012389
],
[
-2.6823186084599713,
1.1528319476027125,
-0.748053679134148
],
[
0.34848950616030505,
-1.7213031852062914,
0.30435095726724876
],
[
-0.8268835134210771,
3.368096967390285,
-0.24494761133781556
],
[
0.5001045613166495,
0.56416962681816,
-0.07794100373182664
],
[
-0.3094270359144206,
-1.1142210145916764,
-0.279672732456609
],
[
-0.2140584741212216,
-0.6399025666774906,
-0.11550755441285827
],
[
3.021869209748095,
5.114010448847003,
0.2932388526889797
],
[
1.481408461160117,
-3.3767233288945793,
0.4021840762397907
],
[
-0.4433354139898328,
-5.172716460026204,
-0.28008955979127254
]
] |
[] | null | null | null | null | null | null | 6.899306
| 3.469196
| null |
CO_6353189864069907778903356
|
6353189864069907778903356823687295515925884405435555837908238007138291015227564382396745236477274203559752355712486363966328932313145704141420701340711149
|
12872179994332415989351250632922183515558932771655075207534804952258140444417536258794286759791627827191774688125319061029260792778864302247585826583303479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.207441,
0.88892,
0.021527
],
[
-3.116874,
-0.048738,
-0.024703
],
[
-2.448366,
-1.221953,
-0.032762
],
[
-1.168272,
-1.005383,
-0.03592
],
[
-0.916984,
0.329594,
0.010499
],
[
0.083008,
1.278129,
0.056035
],
[
1.48884,
1.102287,
-0.064093
],
[
2.251971,
-0.159706,
0.008314
],
[
1.660818,
-1.203628,
0.081667
],
[
3.577628,
-0.086213,
-0.05614
],
[
-4.207663,
-0.03159,
0.00704
],
[
-0.321635,
-1.649157,
0.073271
],
[
-0.1665,
2.350868,
0.149707
],
[
2.117997,
1.834794,
0.02021
],
[
3.819458,
-0.950129,
0.084657
],
[
-2.253027,
2.1138,
0.075529
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/1753/MD_6774560076037180530091753.json
| null |
{"conformation-identifier": "cis_3", "dipole-moment": [-1.0492231654932263, 4.227374374094502, 0.47699266959814957], "electronic-spatial-extent": 1642.5582, "isotropic-polarizability": [154.158563, 6.25949816, 83.1697363, 154.158563, 6.25949816, 83.1697363], "mulliken-charges": [[-0.558837], [0.095657], [-0.32829], [-0.084254], [0.274939], [-0.318104], [-0.363848], [0.433785], [-0.381606], [-0.513604], [0.244902], [0.28364], [0.212037], [0.25407], [0.404676], [0.344837]], "quadrupole-moment": [[-46.9255, -13.0037, 0.6335], [-13.0037, -53.8534, 0.5066], [0.6335, 0.5066, -59.5118]], "rotational-constants": [4.1918958, 0.7495382, 0.6363762], "hash": "6774560076037180530091753055781383335667121197041488386799566034160207451864872317177827032593782430308648608316465232403936266296519222687013118433988279", "id": "MD_6774560076037180530091753"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002852346352086702431607
|
10028523463520867024316071559165019420257897923004114805837207885581999089400142319615955374978333769432027403436139377102476378512422816620237434630748305
| 2025-04-16T21:12:44
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.376473
|
[
[
-1.3287053149105723,
-4.612082717884351,
1.0515884138152736
],
[
-0.15407750403063916,
5.267021150523222,
-1.0966237122628817
],
[
2.0165452362235654,
-1.195396775332428,
0.23690396478003023
],
[
-4.448108881379248,
-2.768516608936052,
1.0157375606448575
],
[
1.1105456732497396,
2.205844907143644,
-1.1977494380779898
],
[
1.788332219073211,
-0.10060723703945877,
-0.567987355883966
],
[
-2.357041489458946,
-1.2895335727566988,
1.8334700531370687
],
[
-1.4454050901171853,
-0.20261330876740158,
-1.8511455684409461
],
[
2.082972117599872,
-0.26269275213036014,
0.5163677179264896
],
[
-1.844364179542177,
-1.4790486507462208,
0.7018311478339971
],
[
0.600337857031451,
-2.7310525424491954,
0.07909033851557502
],
[
1.2413786513246308,
1.792156941541128,
-0.13158908825610183
],
[
-0.16433728772659295,
0.46521890048174214,
0.21613556597035358
],
[
0.5511282688545088,
0.2074896640778065,
-0.6911193126824516
],
[
1.3844785195014204,
2.457470446166641,
-0.1310692625065196
],
[
0.9663211528848884,
2.246342207530056,
0.016158975487211392
]
] |
[] | null | null | null | null | null | null | 5.382178
| 2.784246
| null |
CO_6146180726494200242257898
|
6146180726494200242257898533822279224664061698116058792882267837065509171546382485627155614807559000460792878620724041763520897197959134061172160115116776
|
879250349218493827264796712775511845715439223333315491539686885467049150976450798736690360552104443380447913755496670893522385513424942306495172740917793
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.076935,
-0.821222,
0.016092
],
[
2.369333,
-1.184934,
0.109741
],
[
3.118472,
-0.067386,
-0.000585
],
[
2.335697,
0.979819,
-0.07677
],
[
0.95806,
0.504086,
0.040214
],
[
-0.196565,
1.355442,
0.0169
],
[
-1.505371,
1.170855,
-0.081921
],
[
-2.28458,
-0.090689,
0.053282
],
[
-3.511809,
-0.093389,
0.10572
],
[
-1.580157,
-1.267882,
-0.172529
],
[
2.808677,
-2.101734,
0.117962
],
[
2.509099,
1.999065,
-0.111574
],
[
0.153907,
2.375834,
-0.029021
],
[
-2.224857,
1.962477,
0.15841
],
[
-2.226986,
-2.073734,
-0.121691
],
[
0.319727,
-1.574399,
0.029913
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/6435/MD_5859548147878712394126435.json
| null |
{"conformation-identifier": "cis_2", "dipole-moment": [0.042639818773352316, -2.056599560277559, 0.2898971049487838], "electronic-spatial-extent": 1612.2201, "isotropic-polarizability": [152.187504, -8.03171733, 87.3144596, 152.187504, -8.03171733, 87.3144596], "mulliken-charges": [[-0.575723], [0.046288], [-0.322096], [-0.121369], [0.1931], [-0.178702], [-0.294665], [0.446575], [-0.35611], [-0.59617], [0.250288], [0.241841], [0.224208], [0.236796], [0.41084], [0.394899]], "quadrupole-moment": [[-78.4373, 2.0346, 0.187], [2.0346, -41.4233, -0.1004], [0.187, -0.1004, -59.7717]], "rotational-constants": [3.848215, 0.7784248, 0.6492521], "hash": "5859548147878712394126435724683123440811744621998162415528709891028418775125929654237236672123471795440892634372584489515614977668569822587150508680202216", "id": "MD_5859548147878712394126435"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002842454896065715830806
|
10028424548960657158308060308215161748351453269132047703341336334626459193756948602357010948425646753033278953081037011755433133341188583981816748311172294
| 2025-04-16T17:44:43
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,379.063026
|
[
[
-0.56123805435959,
4.0129656208979165,
1.2989221636690513
],
[
7.060222371550205,
-3.006019640882234,
-2.87530632197435
],
[
-3.79566966439783,
-0.5103141056459656,
0.9841034204151121
],
[
0.6316476268162101,
1.9550135820589496,
-0.021164245938006306
],
[
-3.0939707741390556,
1.4345831603044608,
-1.5288764865230469
],
[
6.257855051983499,
4.168582907522827,
1.516145460778085
],
[
-1.061699741982585,
-0.07764733226522617,
0.40310129177993287
],
[
2.4222202542466813,
-0.8955077114563403,
-0.4818752816941202
],
[
-0.485259522673174,
0.13908462692341356,
0.06329933939239672
],
[
-1.0348572134847194,
4.534133743730999,
1.2804513031412361
],
[
0.5018479753253385,
1.3150231350563986,
1.1066320420152747
],
[
-0.025392117468810704,
-2.835506921980987,
0.2875378415722586
],
[
-1.6164842231673737,
-3.8715856154197645,
-0.9038925948994977
],
[
0.25749428894624043,
0.42445333113345757,
-0.037069144955865066
],
[
-2.71701565312617,
-5.192963593268217,
-1.3121454529317451
],
[
-2.7397006040688647,
-1.5942951352876151,
0.22013671757535838
]
] |
[] | null | null | null | null | null | null | 8.194527
| 3.598615
| null |
CO_1175024737032128215739901
|
11750247370321282157399015619141235335260484055782193157654091590878238784807884729538008474910402823471449548898284134213095552175271261458310031267909616
|
3884798069006488289971000587208414951066696530679762521866013584928852658289221687469487621628457102678745930313548690098952809999195367128405627623578592
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.035473,
-0.853717,
-0.068752
],
[
2.255253,
-1.148565,
0.060924
],
[
3.204458,
-0.126498,
-0.05945
],
[
2.318935,
0.939383,
0.001013
],
[
0.998254,
0.52261,
0.101186
],
[
-0.253019,
1.344466,
0.001466
],
[
-1.535722,
1.120488,
-0.056012
],
[
-2.102348,
-0.188522,
0.018481
],
[
-1.538989,
-1.274306,
0.041437
],
[
-3.374831,
-0.053089,
-0.007469
],
[
2.469674,
-2.225231,
-0.235185
],
[
2.560629,
2.0985,
-0.082068
],
[
0.166419,
2.603622,
0.181032
],
[
-2.29168,
1.889937,
-0.069208
],
[
-3.765466,
-0.791856,
-0.279848
],
[
0.32873,
-1.464862,
0.134641
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4640/MD_6659556339162797512124640.json
| null |
{"conformation-identifier": "cis_1", "dipole-moment": [-3.533895432478459, -0.08965853315710547, -0.3390828940345169], "electronic-spatial-extent": 1577.4725, "isotropic-polarizability": [138.019014, -4.94567136, 91.0765605, 138.019014, -4.94567136, 91.0765605], "mulliken-charges": [[-0.479088], [0.068479], [-0.318744], [-0.092643], [0.125606], [-0.161197], [-0.337478], [0.468787], [-0.437737], [-0.494987], [0.206479], [0.208885], [0.17158], [0.242524], [0.419904], [0.40963]], "quadrupole-moment": [[-62.1836, 1.8013, 2.0517], [1.8013, -50.0987, 0.761], [2.0517, 0.761, -59.3453]], "rotational-constants": [3.9957061, 0.8002223, 0.6676712], "hash": "6659556339162797512124640870414855517308838944176067559075819511185718717666103857911544741288508185602185300852967796138346404898033171894901260438019175", "id": "MD_6659556339162797512124640"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1002994904195313085251159
|
10029949041953130852511599079284142712500866909096562300555605795705944035367614377541055458854296118105795450240876072474497290585535550337888821776214311
| 2025-04-16T18:30:27
|
DS_w3sximoit8bj_0
| 1
|
Gaussian 09
|
DFT-PBE0
| -13,380.088699
|
[
[
-0.19302478882998444,
-12.617852906990631,
-0.06784294245969681
],
[
0.06682031166714146,
-0.7271433553992714,
-0.32190115697594074
],
[
-1.7944247578640162,
2.425474140267264,
-0.002990399311623816
],
[
2.3309953346265053,
-2.2655572483178332,
-0.8697522970322622
],
[
0.16987421100407005,
4.299148953609779,
-0.23245461837500975
],
[
0.7095852366911298,
-3.437282488789129,
0.006040705339862857
],
[
0.5996480299040747,
4.075244952023551,
-0.3216545367073685
],
[
0.8070680170711401,
-2.218429842775384,
0.007695879068970869
],
[
-1.421413812797758,
1.7009827240862587,
0.18525892431782615
],
[
-1.7797187645095773,
-0.07529446383136677,
-0.1328066601325098
],
[
-0.6776742400130957,
-0.15530931982164148,
0.1367269762366398
],
[
-1.1556555851272263,
1.9800999952957627,
0.553153938629293
],
[
0.16868183594409256,
1.351830953030428,
0.17262071541706211
],
[
-0.16828321202374816,
-2.306203724141928,
0.19031952492061935
],
[
1.5650293929581822,
-0.06892527428056996,
-0.0013794999885292864
],
[
0.772492739876996,
8.039216803190563,
0.6989654470526668
]
] |
[] | null | null | null | null | null | null | 12.619512
| 3.409656
| null |
CO_1282115576902451748379664
|
12821155769024517483796643089834036997240585148865105856377647640358585376012977722074243053461985533962373243246524257462614373228962451530930988124600222
|
11572719182394384149957469238055623930793682191628715504758135441930516593624502716488178975560410184653422283455015868428613075112840175713340072865644089
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.131591,
1.144523,
-0.10778
],
[
-3.280389,
0.419946,
-0.014163
],
[
-3.134606,
-0.923502,
0.061691
],
[
-1.826421,
-1.104091,
0.095955
],
[
-1.128338,
0.059347,
-0.006039
],
[
0.247297,
0.45836,
-0.048419
],
[
1.222401,
-0.507258,
0.003683
],
[
2.664898,
-0.152208,
-0.010694
],
[
3.56214,
-0.997166,
-0.098174
],
[
2.902814,
1.164117,
0.133208
],
[
-4.203205,
0.955808,
-0.092981
],
[
-1.327017,
-2.150862,
-0.008368
],
[
0.525724,
1.456048,
-0.22645
],
[
0.946302,
-1.496765,
-0.038619
],
[
3.815417,
1.328714,
0.261643
],
[
-2.138144,
2.030049,
-0.022553
]
] |
[
false,
false,
false
] |
C6H6N2O2
|
C3H3NO
|
A3B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.375,
0.125,
0.125
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"ws22_urocanic_i"
] | null |
data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/2565/MD_6340342868556048952162565.json
| null |
{"conformation-identifier": "trans_4", "dipole-moment": [-1.5786214167704546, 4.78172261901736, 0.144361631294004], "electronic-spatial-extent": 1967.8863, "isotropic-polarizability": [161.01548, -8.91452337, 79.006738, 161.01548, -8.91452337, 79.006738], "mulliken-charges": [[-0.597791], [0.085126], [-0.308816], [-0.083369], [0.189112], [-0.211081], [-0.360594], [0.451973], [-0.374028], [-0.546984], [0.234121], [0.216484], [0.253295], [0.250063], [0.419153], [0.383337]], "quadrupole-moment": [[-62.6652, -1.579, 2.1088], [-1.579, -51.1381, 0.1667], [2.1088, 0.1667, -59.4859]], "rotational-constants": [4.7079635, 0.5820889, 0.5190263], "hash": "6340342868556048952162565330189760989077148614372481038185750682947970722765956980232151747082323896214442144267632396603691534640198087212302301037197024", "id": "MD_6340342868556048952162565"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urocanic. ColabFit, 2023. https://doi.org/10.60732/4b1f8c83
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urocanic. ColabFit, 2023. https://doi.org/10.60732/4b1f8c83This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_w3sximoit8bj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
WS22 urocanic
Description
Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Dataset authors
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publication
https://doi.org/10.1038/s41597-023-01998-3
Original data link
https://doi.org/10.5281/zenodo.7032333
License
CC-BY-4.0
Number of unique molecular configurations
119986
Number of atoms
1919776
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 18
Size of downloaded dataset files:
138 MB
Size of the auto-converted Parquet files:
138 MB
Number of rows:
119,987