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_3157934397576716494594609
|
3157934397576716494594609771169095244069241893587426162545506338204177412771692648249053005732075431493029009564374934776776477125836866693549896662581883
| 2025-04-16T15:45:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.496458
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8997184838948981847024925
|
8997184838948981847024925066537605302287165231992087458403155343364407719718860284239087219866930377735996807459472382631374668715853802551863139100824773
|
7319210006923531476792287571006858895137597538039640356451117738146939268382212723993235138299534787284173006852184470801710952643922379914997185521570469
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1764681038,
0.1291693521,
0.6702314622
],
[
-1.5012169731,
-0.3441254092,
0.6862110385
],
[
-1.8380703587,
-1.4462313101,
-0.3435715557
],
[
-3.072312422,
-1.7663789289,
0.5564978473
],
[
-1.8919063564,
-1.5811574546,
1.5575583515
],
[
-1.0529846306,
-2.432333194,
0.567002817
],
[
0.4629455865,
-2.6781942797,
0.588692045
],
[
0.0815773763,
-4.1629797023,
0.4578028677
],
[
-1.3261637289,
-3.8382725958,
0.4596329905
],
[
-0.0520831231,
0.6984750484,
1.4357364043
],
[
-2.224011581,
0.4810638544,
0.7235145749
],
[
-1.8044836268,
-1.366610957,
-1.4305154561
],
[
-3.8607797858,
-1.0095357844,
0.5859956404
],
[
-3.4729563121,
-2.774501338,
0.4734154834
],
[
-1.9216485448,
-1.6557790399,
2.6459377731
],
[
1.0121638241,
-2.2471767489,
-0.2481421221
],
[
0.9596566119,
-2.3978860949,
1.5182055536
],
[
0.3817515774,
-4.6557905569,
-0.474575871
],
[
0.349029381,
-4.8073542303,
1.3035524654
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3097"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7119/MD_8941934240029628242027119.json
| null |
{"dipole-moment": 1.8665, "electronic-spatial-extent": 1045.5834, "enthalpy": -422.484264, "heat-capacity": 30.636, "homo-energy": -0.23351, "homo-lumo-gap": 0.30752, "internal-energy-298K": -422.485208, "lumo-energy": 0.07401, "polarizability": 75.62, "zpve": 0.157543, "hash": "8941934240029628242027119752872357048686003905530020663848446588414750082479682976675864505200519535563481686592668921018306487078092420447006288880802387", "id": "MD_8941934240029628242027119"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3160744622851073872047714
|
3160744622851073872047714089621895667342389827811121385632099832769007595991643250063743076611929359682549936426705918605979609326516606710679558710182928
| 2025-04-16T20:03:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.714658
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7010855170091424961056470
|
7010855170091424961056470018191126656413495534069306146096339830864891077228407914868056548381163048354639562448800133401131936741962287806364587517960322
|
323845795826476037856880933425581649691160096771968384203564751313771620693755877175016289507562183360409005624385555957289181644222840445141297552692917
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4269326493,
0.6468545637,
1.361471506
],
[
-0.7848815342,
0.4353771743,
0.5837744271
],
[
-1.7909731107,
0.2561120005,
-0.054518604
],
[
-3.0298664873,
0.0245855977,
-0.7981693208
],
[
-4.1488706173,
0.7734127587,
-0.3404568958
],
[
-4.5300739458,
0.500175338,
0.9940443497
],
[
-3.9334059516,
1.4464363661,
2.0458066774
],
[
-3.5688412658,
2.8406231037,
1.5831034855
],
[
-3.8384526547,
1.0824705123,
3.1945823975
],
[
0.1824322589,
0.9308290966,
2.3906766417
],
[
1.0316048759,
-0.2654160122,
1.4043596492
],
[
1.0473983613,
1.4405922727,
0.9319513077
],
[
-2.9045415669,
0.3104564266,
-1.8477566259
],
[
-3.2688377905,
-1.051079138,
-0.7789451507
],
[
-5.6199267408,
0.6343200884,
1.0390622885
],
[
-4.3111903166,
-0.5327781846,
1.2915206315
],
[
-3.3016613211,
3.4528073842,
2.4453654855
],
[
-2.7308469807,
2.7898146052,
0.8824575912
],
[
-4.4044362312,
3.2936599061,
1.0386013186
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1054"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4411/MD_1309282535898904193264411.json
| null |
{"dipole-moment": 2.0869, "electronic-spatial-extent": 1403.533, "enthalpy": -422.518929, "heat-capacity": 36.952, "homo-energy": -0.23187, "homo-lumo-gap": 0.22279, "internal-energy-298K": -422.519873, "lumo-energy": -0.00908, "polarizability": 79.16, "zpve": 0.152394, "hash": "13092825358989041932644110207076901024436379635717121672138405033286851173577341903499778700012163408359904694464952997163849917989579917867863907022207097", "id": "MD_1309282535898904193264411"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3164754964813789791914173
|
3164754964813789791914173588022405121779698618699090548133791718782456103782008947366052046381136309893022679365316918146807043042560776620571126157895347
| 2025-04-16T17:08:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.059562
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6424283854522306772009243
|
6424283854522306772009243737494034736976203485567458326753648433503907485778792732660432444449847998877548820476089938827323594563418502695587408758952604
|
11350394986496020080565262138898008554934312436152075406155981215660061950735291052901941000161068430602721130274668183418204445905091153751328335888896744
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1477527427,
-2.4836277843,
-2.3228066498
],
[
-0.9191417371,
-0.9845547372,
-2.3184174824
],
[
-1.7249078266,
-0.2063023087,
-2.7856734026
],
[
0.3609993738,
-0.514953107,
-1.7047304461
],
[
0.9550594336,
0.7448822265,
-2.3078735877
],
[
2.3225364841,
1.0185637643,
-1.670168142
],
[
1.6252531975,
1.0802176844,
-0.2640743784
],
[
1.7203117249,
2.3120683752,
0.4086379291
],
[
0.2794943782,
0.8063534415,
-0.956455378
],
[
-1.129575317,
-2.8721436637,
-1.2979207887
],
[
-2.1066517356,
-2.7131847152,
-2.7883290984
],
[
-0.3406122427,
-2.9881609875,
-2.8665652759
],
[
1.0287660212,
-1.2895816608,
-1.3332923166
],
[
0.5862787188,
1.096347234,
-3.2630016545
],
[
3.1025527565,
0.2660232158,
-1.8252456987
],
[
2.7270631499,
2.0015157886,
-1.9270198461
],
[
1.9444780636,
0.327355273,
0.463277563
],
[
1.4103076997,
3.0038932602,
-0.1869744688
],
[
-0.68520664,
1.2162331811,
-0.6828412972
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4007"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6391/MD_4869948011247675907376391.json
| null |
{"dipole-moment": 1.8837, "electronic-spatial-extent": 1412.4579, "enthalpy": -422.538212, "heat-capacity": 33.509, "homo-energy": -0.24484, "homo-lumo-gap": 0.23081000000000002, "internal-energy-298K": -422.539156, "lumo-energy": -0.01403, "polarizability": 77.51, "zpve": 0.15535, "hash": "4869948011247675907376391128944724922598722209903755826314458442362951218922909307689809614728992176400990219916354771624111130737811638708357285362268138", "id": "MD_4869948011247675907376391"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3168317501863750615419715
|
3168317501863750615419715016482589220900183424061836435212059640653441694631108060997605766496061984518317088464587346804504613792617447496868631294799585
| 2025-04-16T18:01:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.410317
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9845871838513178502716817
|
9845871838513178502716817762261847276699384037218216532044514977610045261171787361917703237973384181904321177895988248625271230332935088605438587708609831
|
6695289112022565985733422291226419949359053435502952919726809829556130398874733350824704033090643257221309811600154797407853167615573601821995321349285118
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8001052027,
-0.9754865192,
0.1838330213
],
[
0.3930083551,
0.1311738096,
-0.0731461549
],
[
0.0859787981,
1.1862351206,
0.9222072079
],
[
-0.9958169098,
2.1853286003,
0.5097043877
],
[
0.424622699,
2.6183109487,
0.4739544124
],
[
0.9814865117,
3.5561510036,
1.5308947075
],
[
0.5902113203,
3.1972377025,
2.8394286254
],
[
1.0273150031,
1.8837137174,
3.1643721912
],
[
0.2391322205,
0.8221064715,
2.3945852453
],
[
0.2195985572,
0.4469717547,
-1.1295945873
],
[
-1.5121030159,
2.0179802981,
-0.4301798414
],
[
-1.6188223376,
2.5475944559,
1.3202351264
],
[
0.8871165837,
2.7207613636,
-0.5045533072
],
[
2.0821634382,
3.5731020565,
1.4564655255
],
[
0.6165006908,
4.5756772308,
1.3667603126
],
[
2.1043791279,
1.7919173814,
2.9488090831
],
[
0.8880176531,
1.7692467124,
4.2425138288
],
[
0.7485279135,
-0.1443192807,
2.4573714132
],
[
-0.7489457417,
0.6967366722,
2.8500125124
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0801"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9844/MD_2070740384948835995739844.json
| null |
{"dipole-moment": 2.1382, "electronic-spatial-extent": 1127.9197, "enthalpy": -422.554227, "heat-capacity": 30.474, "homo-energy": -0.2525, "homo-lumo-gap": 0.23401, "internal-energy-298K": -422.555171, "lumo-energy": -0.01849, "polarizability": 76.53, "zpve": 0.158389, "hash": "2070740384948835995739844256036833766530902017254720254837785077653718607089956981451535974322821435751727122443072057494917288017989114037839975508784443", "id": "MD_2070740384948835995739844"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3171434254130111201216812
|
3171434254130111201216812438223317110218249402929800690829081942586217799385219871405175893714699042699285683360388139223087438046460160949722737551121878
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.3332
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1057894065797287929433054
|
10578940657972879294330542254879117014667229013230385330873499081027830205338792603649411015196133674007644128380936460728304064233502938114886897733888977
|
11684442613709549672738590467081399769067498841609854787418126944005279445800335193226520761524363225430919081170949998968959908257152300114201141173474379
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.9493502246,
0.434164696,
2.4908973608
],
[
3.2078635405,
-0.4018035935,
1.2454760884
],
[
2.3900591587,
0.0708451154,
0.022454091
],
[
0.9554528448,
-0.1073698783,
0.1983446061
],
[
-0.2228277268,
-0.2756016371,
0.3658379278
],
[
4.6020486543,
-0.2585768818,
0.9281896027
],
[
5.3738854267,
-1.2648760209,
0.4393746746
],
[
4.7706237846,
-2.6531001193,
0.3228026044
],
[
6.5095861443,
-1.0186604179,
0.1386732874
],
[
3.5350580908,
0.0556433198,
3.3322540577
],
[
3.2355586068,
1.4752096166,
2.3138662803
],
[
1.8890451512,
0.4001999185,
2.7527191799
],
[
2.9671259618,
-1.4484216981,
1.4491647223
],
[
2.6269938535,
1.1253299761,
-0.1644053697
],
[
2.7256674012,
-0.4821532979,
-0.8632292801
],
[
-1.267022314,
-0.4136657877,
0.5013520166
],
[
4.4981294129,
-3.0494638957,
1.3061462988
],
[
3.8709120842,
-2.6635831497,
-0.2992038758
],
[
5.5243151996,
-3.3002948145,
-0.1232950233
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1360"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6763/MD_6104176129288755623616763.json
| null |
{"dipole-moment": 3.7162, "electronic-spatial-extent": 1534.0581, "enthalpy": -422.54502, "heat-capacity": 37.137, "homo-energy": -0.26582, "homo-lumo-gap": 0.278, "internal-energy-298K": -422.545964, "lumo-energy": 0.01218, "polarizability": 78.83, "zpve": 0.152934, "hash": "610417612928875562361676332627667969575937983744682262018323473813920033900996882104036232000035555106435161080794928750820441322510605669600721340416031", "id": "MD_6104176129288755623616763"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3175542286328298685602200
|
3175542286328298685602200156737088413003078104746860882063441664245869826627880927523958333556746023028177062533541596024392865459306888329013220066030656
| 2025-04-16T18:47:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.095544
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6025216808233704473944384
|
6025216808233704473944384736245497140818603217682813002312122147422573646276695435336325388430216449770035315890054387785503019502979562379571835014290897
|
2175127499617319106435388406130530060751894508194929701864537793570392759515483565341411084565198480389147836667671848324972502671580362220943118771496327
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.8805374572,
0.5288354377,
2.6362796656
],
[
4.6086478276,
0.2703999339,
1.3449616209
],
[
4.4749454419,
-1.0280781759,
0.7622435627
],
[
3.9349504693,
0.0969605538,
0.0349118515
],
[
4.6636426823,
0.4376388716,
-1.2496301448
],
[
2.4924552599,
0.1460410181,
-0.045764061
],
[
1.2934369369,
0.2068765029,
-0.1551923467
],
[
-0.1678006889,
0.2148037744,
-0.2327247708
],
[
-0.7963753359,
-0.1724868946,
0.9805538825
],
[
2.8415867687,
0.1991604207,
2.5735296019
],
[
4.3701964863,
-0.0034390198,
3.4583300104
],
[
3.894467124,
1.5983580434,
2.8715782283
],
[
5.6277482458,
0.662275482,
1.3013033248
],
[
4.3825954486,
-0.261714929,
-2.0425090262
],
[
4.4084707146,
1.4486194266,
-1.5814525222
],
[
5.7436307592,
0.3741766556,
-1.0959610709
],
[
-0.5271541423,
1.2279720695,
-0.4450140909
],
[
-0.4917371842,
-0.4186590188,
-1.0739605006
],
[
-0.4312423609,
-1.0269284721,
1.2337046555
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4604"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5924/MD_4040485727975947148085924.json
| null |
{"dipole-moment": 1.2635, "electronic-spatial-extent": 1629.4548, "enthalpy": -422.497061, "heat-capacity": 37.079, "homo-energy": -0.24877, "homo-lumo-gap": 0.26816, "internal-energy-298K": -422.498005, "lumo-energy": 0.01939, "polarizability": 81.99, "zpve": 0.153248, "hash": "4040485727975947148085924514617494783225078902974275244564124419556850685723975926090459926041447657241135917453823559509928569844160782917131432204639898", "id": "MD_4040485727975947148085924"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3175551253400586644869104
|
317555125340058664486910435306241094844144906108244641623663509197827078385561564796833214352914069333369230675121191683593651656612040340442323292497439
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.3367
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4198025688971782904044570
|
4198025688971782904044570556610418652288341047135160791924764670402690914196717989335383749938340835406385122824887907789168843262498789380469543360388413
|
3985094664492715824792348498716138341990936654491370695707077759554112250346611849641589439109437062071843872937401959227734719007438807047354639907316303
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8077132655,
-0.327385729,
1.1201993254
],
[
0.5700025352,
0.2709241134,
0.9288703967
],
[
0.8596703592,
1.2297177245,
-0.1426048321
],
[
1.2806474824,
-0.1320733639,
-0.2450992506
],
[
-0.7394262005,
-1.7033222446,
1.7094746602
],
[
-0.4376701978,
-2.9798645955,
0.9895515958
],
[
-1.6969818011,
-2.8702106923,
1.8312189962
],
[
-1.3002143341,
-2.8723478747,
3.3016196369
],
[
-0.3324705249,
-1.8089755626,
3.0854374773
],
[
-1.3958607919,
0.3209504964,
1.7820734709
],
[
-1.3144911409,
-0.3711520119,
0.1504220975
],
[
1.1857457782,
0.3060649501,
1.8281463916
],
[
0.0642840329,
1.525703475,
-0.8264149337
],
[
1.6576252649,
1.9605182722,
-0.018663207
],
[
-0.6035850859,
-2.9606654129,
-0.0827036249
],
[
0.3934522018,
-3.598962687,
1.3166572489
],
[
-2.6937190103,
-3.0147440951,
1.4364230617
],
[
-2.0951077957,
-2.5355275321,
3.9769141987
],
[
-0.8359373559,
-3.7814915399,
3.7026142404
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0098"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7777/MD_1718043680013474037627777.json
| null |
{"dipole-moment": 2.0844, "electronic-spatial-extent": 1335.3542, "enthalpy": -422.475923, "heat-capacity": 31.046, "homo-energy": -0.2321, "homo-lumo-gap": 0.3063, "internal-energy-298K": -422.476867, "lumo-energy": 0.0742, "polarizability": 75.98, "zpve": 0.156232, "hash": "1718043680013474037627777095815313131188370667424050296235091113971727533201147027864605066254553318393013513153131836470612888641441464576528916625530859", "id": "MD_1718043680013474037627777"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3175977953850267861079579
|
3175977953850267861079579577319955454541027099325612808148900833796962295158980298933384377835816905575917602590719376987035405409104025739083243988286246
| 2025-04-16T17:23:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.573177
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8215806035600422435447771
|
8215806035600422435447771694997651694864948159763671869944483493714363663236664286583457993144434153780866551877127387145044441313499574983268275882628491
|
2663082713136884998582834141904598380052699787319849290545327380804259485132852954799723929158463514635920349159422077032692474054175875359465384369371273
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.989726713,
0.0567685398,
0.8790204954
],
[
-0.0673874249,
0.0351525469,
0.3063826651
],
[
-0.7946648938,
1.2456655386,
-0.2945568533
],
[
-2.197057971,
0.7243627133,
-0.6398905432
],
[
-1.9824244756,
-0.7667798622,
-0.9691758963
],
[
-1.7077017594,
-1.0916395804,
-2.4629844928
],
[
-2.9497756325,
-1.8087024302,
-2.5827998162
],
[
-3.2443709008,
-1.6288945902,
-1.183951999
],
[
-0.9274370824,
-1.2098091601,
0.0472568412
],
[
-0.7665618703,
2.0999539384,
0.385471669
],
[
-0.2442745651,
1.539789975,
-1.1982752384
],
[
-2.8548736825,
0.8080479449,
0.2345064654
],
[
-2.6779240542,
1.2652033031,
-1.4593182191
],
[
-1.661454306,
-0.2319917009,
-3.1445502294
],
[
-0.8404595345,
-1.7396182646,
-2.6496265055
],
[
-4.2025232513,
-1.1161668171,
-1.0270030413
],
[
-3.258037744,
-2.5829758936,
-0.6398593716
],
[
-1.4016486534,
-1.4804419736,
1.0015184728
],
[
-0.3158482012,
-2.062554537,
-0.2578662929
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0704"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4479/MD_2846190418488251935664479.json
| null |
{"dipole-moment": 1.7902, "electronic-spatial-extent": 1208.1482, "enthalpy": -422.55865, "heat-capacity": 30.591, "homo-energy": -0.24251, "homo-lumo-gap": 0.22018000000000001, "internal-energy-298K": -422.559594, "lumo-energy": -0.02233, "polarizability": 74.5, "zpve": 0.15721, "hash": "2846190418488251935664479130726103242254331305522857410735198256880879994224412715999749681425496842305313117172222885714512985242283760844224155693515753", "id": "MD_2846190418488251935664479"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3172860371392081139617399
|
3172860371392081139617399747250813016413522222935292079563034138466838400582581602024916249501858530649135910195748714307724945426161716386948574096616540
| 2025-04-16T18:44:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.97732
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5792034448414359072827932
|
5792034448414359072827932574268056797453601857731997202168327135808850679687435286174444443382076592758394527693234239609008077553104624230124683782219030
|
4509871657083854415306757706295543490552111625026798808699447246353961869917869427983303187503664961982243441129757803096165990328186144810627192279229066
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4402177584,
-4.3569264868,
0.9779059891
],
[
-0.6812592697,
-3.2140052804,
-0.0087424717
],
[
-1.8787242288,
-2.5679645519,
0.3872211894
],
[
-2.0818872257,
-1.3103435603,
-0.2412408682
],
[
-1.0103205255,
-0.3060547385,
0.1832699336
],
[
0.3488914731,
-0.9374693889,
0.0316049903
],
[
1.5444435885,
-0.0795491359,
-0.0299751467
],
[
1.5226355574,
1.1289508385,
0.0317334969
],
[
0.483853919,
-2.266216345,
-0.0779456734
],
[
-0.2681026584,
-3.9610421769,
1.982387093
],
[
-1.3174830135,
-5.0078245356,
1.0053991505
],
[
0.4282266468,
-4.9502543704,
0.6773708438
],
[
-0.8155256246,
-3.6499892407,
-1.0187602124
],
[
-2.0743022165,
-1.4264413082,
-1.3374258457
],
[
-3.0810499995,
-0.9817202348,
0.0559674025
],
[
-1.0626305373,
0.6070469336,
-0.4193219892
],
[
-1.1681186932,
0.00251256,
1.2238417242
],
[
2.5031103501,
-0.6353183329,
-0.1437624114
],
[
1.4678613862,
-2.7069949849,
-0.2300657747
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4563"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5441/MD_1253873218540492249135441.json
| null |
{"dipole-moment": 2.7531, "electronic-spatial-extent": 1330.8871, "enthalpy": -422.573147, "heat-capacity": 32.245, "homo-energy": -0.25095, "homo-lumo-gap": 0.19526, "internal-energy-298K": -422.574091, "lumo-energy": -0.05569, "polarizability": 81.75, "zpve": 0.156687, "hash": "12538732185404922491354411400561101951506165783333644806666153130510784822950637768890973463640357632320225444936431375798887603363721284477175171079964724", "id": "MD_1253873218540492249135441"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3981877647336528115116430
|
398187764733652811511643035588960596472460177185573109524421459265772191556460735462421548905871488287311736194691871312936569596246735365745113076751841
| 2025-04-16T18:11:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.048941
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8612041683702139152243971
|
8612041683702139152243971386709869941763427154632857354549884538643747568775633704131719700088926947323133134669809535936187150073374290079598714579588769
|
2528817067558067262932008982377940592644404787315997700768765060852603814805149441685251071581881525571690584559336797940402189858315724639354932622208224
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4754497958,
-0.5457661515,
1.1418689788
],
[
-0.3270444178,
0.7192208378,
0.3243871733
],
[
-1.2655635772,
1.402361388,
-0.0120922937
],
[
1.1030503331,
1.0715614494,
-0.1039410432
],
[
1.3828177123,
0.4494759296,
-1.4798872031
],
[
2.1064597783,
-0.5173191877,
-1.5919418168
],
[
0.706133689,
1.0919834624,
-2.6370921883
],
[
1.5143534647,
1.2157055984,
-3.9265142963
],
[
0.4104204462,
0.2215096546,
-3.8492798624
],
[
-0.0200780878,
-0.4014048133,
2.1288419033
],
[
-1.5295444453,
-0.7984511466,
1.2602795013
],
[
0.0665583197,
-1.3691189953,
0.6633283975
],
[
1.173752573,
2.1602559886,
-0.1716776973
],
[
1.8402689893,
0.6770232435,
0.5971465224
],
[
0.0057926413,
1.8830085411,
-2.4000884752
],
[
1.373242209,
2.1198766426,
-4.5071226852
],
[
2.5305004646,
0.8409977379,
-3.8812565672
],
[
-0.5147633142,
0.420320799,
-4.377257355
],
[
0.6848704775,
-0.8225531585,
-3.7529980129
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1148"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0249/MD_8875448649151402461290249.json
| null |
{"dipole-moment": 0.6227, "electronic-spatial-extent": 1375.4447, "enthalpy": -422.571364, "heat-capacity": 34.406, "homo-energy": -0.24604, "homo-lumo-gap": 0.20627, "internal-energy-298K": -422.572308, "lumo-energy": -0.03977, "polarizability": 78.23, "zpve": 0.154364, "hash": "8875448649151402461290249747755546272562434506723914164021968214348173690030610519826071945409079050985852941299732456262686791669223302808872517902668599", "id": "MD_8875448649151402461290249"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3985279667578086048666948
|
3985279667578086048666948742903726905576820987294633488826846644677357048738510826714932953921214288229832564028394097481935055744032428028486309736230252
| 2025-04-16T20:34:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.163591
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6259723075095295923269404
|
6259723075095295923269404799234520746065489880654759311598348658842296709978211326628273913100755812092518715603420889108962881601450657253058997403092200
|
281316429294153374176553353575838040926644417924027192302480828607744176172588234497847932275017843971736889893192453879340312238589860564872586044327592
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.821990998,
1.5406061216,
3.548228949
],
[
-0.3356057972,
0.7633425506,
3.7534772829
],
[
-0.3692111888,
-0.6382660404,
3.2067513818
],
[
-1.1270210044,
0.4868907243,
2.5146160534
],
[
-2.6069728639,
0.4867317483,
2.3886226646
],
[
-2.9740026594,
0.6013062546,
1.1095392792
],
[
-1.778006686,
0.6973029781,
0.1884598375
],
[
-0.6352307761,
1.0451545837,
1.161576719
],
[
0.6098749304,
0.5583804478,
0.7131350372
],
[
1.5022397401,
1.2213369177,
4.1510489234
],
[
-0.8619216189,
0.9764979747,
4.68394483
],
[
0.5162367775,
-0.9935557378,
2.68994178
],
[
-0.9364485732,
-1.3927631207,
3.7415194326
],
[
-3.2757149161,
0.3676779808,
3.2342146026
],
[
-3.9964027067,
0.5925571579,
0.7497386523
],
[
-1.5702451754,
-0.2653880427,
-0.2989996399
],
[
-1.8903185393,
1.4418912577,
-0.6057167558
],
[
-0.5948318439,
2.1397904466,
1.2673524498
],
[
1.2634083533,
0.9220260372,
1.3231386004
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3680"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4187/MD_1022756840384243826324187.json
| null |
{"dipole-moment": 2.0774, "electronic-spatial-extent": 1092.4669, "enthalpy": -422.544632, "heat-capacity": 32.958, "homo-energy": -0.22428, "homo-lumo-gap": 0.24507, "internal-energy-298K": -422.545576, "lumo-energy": 0.02079, "polarizability": 77.79, "zpve": 0.157223, "hash": "10227568403842438263241877506256458488357566621866130466464254595978317569762672623035731336221723109506485399348962112313827381670455033927994577322689648", "id": "MD_1022756840384243826324187"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3996484335726984404189524
|
3996484335726984404189524980371370795078747034865533400348863177254834567582712066073128389302183978129991147217012383613001758680141659788306676187485555
| 2025-04-16T20:08:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.691936
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6051053542921852403174600
|
6051053542921852403174600392296360208512590044355089205268973833037484231702388353314507839134447953581927102384636326327350287481150352821765852851012469
|
12214429220483752820421629560130491704704942031849409636291448368525090964240274039704199330878936150339091285478582640190630521163809706598143925377401695
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.8250039053,
2.9623778702,
1.8988513206
],
[
-2.804631558,
3.1137465025,
0.9257293416
],
[
-2.2956213037,
1.7690804396,
0.4030019803
],
[
-1.1905530755,
1.9072200996,
-0.669963574
],
[
-0.5983275112,
0.5362618947,
-1.0567034885
],
[
0.2865695166,
-0.0839371085,
-0.0008109745
],
[
0.58426818,
0.4348567031,
1.0457233437
],
[
-1.6786076482,
2.5977394122,
-1.8628311448
],
[
-2.0884142466,
3.1387930713,
-2.8553922753
],
[
-3.4404039145,
2.5170673788,
2.6606573093
],
[
-3.2515681535,
3.6886525946,
0.10945471
],
[
-1.9605675754,
3.7049770818,
1.3169545584
],
[
-1.8823565878,
1.1939737024,
1.2389026353
],
[
-3.1405795599,
1.2045418723,
-0.0074124312
],
[
-0.3738707245,
2.4968285849,
-0.2322963445
],
[
-1.3902983087,
-0.1819127257,
-1.3105068767
],
[
0.0101316739,
0.6191280049,
-1.9682674573
],
[
0.6794454494,
-1.0907027303,
-0.2700074451
],
[
-2.4459204469,
3.6334096814,
-3.7244984174
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5927"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9031/MD_9974929508038003814969031.json
| null |
{"dipole-moment": 2.3168, "electronic-spatial-extent": 1537.682, "enthalpy": -422.521041, "heat-capacity": 36.92, "homo-energy": -0.25676, "homo-lumo-gap": 0.22604999999999997, "internal-energy-298K": -422.521985, "lumo-energy": -0.03071, "polarizability": 78.19, "zpve": 0.153111, "hash": "9974929508038003814969031035917181548646323946097490283479858597970601171188030046541240968736285139029668780598766991908452912494769162896957532667613212", "id": "MD_9974929508038003814969031"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9707624001393389031724230
|
9707624001393389031724230295035662018212609654520371068320878310140482565683193561326250959454985134658237092785522642793858777377402502384494770517191496
| 2025-04-16T15:40:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.760164
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9276124708058413370579893
|
9276124708058413370579893938841091194935163725185860087681391351423009183385562875987856254296390999953858508937264427790571790946891861578961352175727965
|
178940018339243089550367712947207237059840281662560146840785936036058153894229370278098629979331077110797245453676803188730366301972691200492873573916352
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0737605064,
-0.0741380937,
0.1870505435
],
[
1.5748973351,
0.032837792,
0.1279414096
],
[
2.0521204888,
0.8306451961,
-0.9958551008
],
[
2.8215460023,
1.6884682956,
-0.1141913016
],
[
2.4598047392,
0.8280261907,
1.1144357307
],
[
3.2802800993,
-0.4438631136,
1.406696887
],
[
3.8301400457,
-1.0674421786,
0.1358728599
],
[
2.3899998273,
-1.2568879311,
0.4361464887
],
[
1.8674860463,
-2.5343070117,
0.4979289098
],
[
-0.2513138779,
-0.5658291728,
1.1114495907
],
[
-0.3851701774,
0.9172636083,
0.1483161652
],
[
-0.2990008698,
-0.6614246577,
-0.6588393074
],
[
3.8785645845,
1.7403737291,
-0.3987620445
],
[
2.4052722089,
2.7028356301,
-0.0906256023
],
[
2.0365900298,
1.3267795046,
1.9860420756
],
[
3.6896649256,
-0.7066858893,
2.3744846068
],
[
4.1516642166,
-0.4718566641,
-0.7117409344
],
[
4.4230639723,
-1.9583863964,
0.3166639715
],
[
1.1395790069,
-2.5395939573,
1.1291114521
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1990"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0068/MD_3956373549749339264900068.json
| null |
{"dipole-moment": 2.5972, "electronic-spatial-extent": 991.8644, "enthalpy": -422.493844, "heat-capacity": 32.45, "homo-energy": -0.2296, "homo-lumo-gap": 0.29126, "internal-energy-298K": -422.494788, "lumo-energy": 0.06166, "polarizability": 74.22, "zpve": 0.15617, "hash": "3956373549749339264900068921107195512468841136103038559177024918309805273463170055900652577409099082806052630157121601028763511350572118290584749517527594", "id": "MD_3956373549749339264900068"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9708451042773660341921056
|
9708451042773660341921056647230725598598238498082840143877578259944193235041617432384711658605446640960483227295465813196735422095777079250057792335095818
| 2025-04-16T16:45:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.574582
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1950509137660598903713755
|
1950509137660598903713755124391839262927883603159249102963558726694335538053855118371657152939248497649949820629917625492878964600273944615894234480084425
|
6519904134082252755748204546190877551051592057368250417223294313431926469119499237449107382783973504717170081164770985654919246731273951795207963146784517
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.6907794855,
0.2893227189,
0.6708691828
],
[
2.2915600397,
0.0240452939,
0.0992752296
],
[
2.2970082367,
-0.6617371014,
-1.2467333329
],
[
2.9332869929,
-0.0099293197,
-2.468994958
],
[
2.6941695191,
-0.9942469409,
-3.4988761689
],
[
2.0077927976,
-2.0009391634,
-2.80670096
],
[
1.0153304422,
-1.4048853628,
-1.7697227944
],
[
1.2464732493,
-2.5325412173,
-0.8629208082
],
[
2.5799541276,
-2.2038828519,
-1.3743996339
],
[
3.623366909,
0.7414309139,
1.6646867538
],
[
4.2613387383,
-0.640438842,
0.7674785498
],
[
4.2686474641,
0.9704261766,
0.0375942469
],
[
1.7230954975,
-0.6116713818,
0.7869770247
],
[
1.7422877754,
0.9713758847,
0.0178516208
],
[
2.4569115882,
0.9394547946,
-2.7446125078
],
[
4.0115769554,
0.157370109,
-2.3658831384
],
[
1.7392520114,
-2.8416331819,
-3.4419828842
],
[
-0.0040630128,
-1.0348936971,
-1.8837853181
],
[
3.4267855828,
-2.7921430713,
-1.0202490537
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5296"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3275/MD_1032832721919433394053275.json
| null |
{"dipole-moment": 1.5795, "electronic-spatial-extent": 1055.0951, "enthalpy": -422.487268, "heat-capacity": 30.172, "homo-energy": -0.23675, "homo-lumo-gap": 0.30645, "internal-energy-298K": -422.488212, "lumo-energy": 0.0697, "polarizability": 73.86, "zpve": 0.157186, "hash": "1032832721919433394053275798038542206195078437107041644271503397045872504281959454068403083563237257612006504806758322843651513397294632168704924555797255", "id": "MD_1032832721919433394053275"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9708502035186402872467691
|
9708502035186402872467691762370986886427665632577046128305417793351766648364916002742410231977959992131759991316115161250618147685509073381330083773917764
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.583118
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6544281821981852720262745
|
6544281821981852720262745428602620269449867673833177529179897178449399488309556876452968715054972983667218703436106098531573939208438676011837228910328324
|
986502717438585903296483628843597270124603398012185821496657281933130719546422970302515590246258457853134136061853087705411701128427375288755600993487734
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2508567068,
0.1469715181,
0.0778003273
],
[
1.2633359634,
0.0140766298,
0.1420808378
],
[
1.9680936812,
-0.6656516574,
-1.0394629311
],
[
1.5528389676,
-2.0449744325,
-1.0691670994
],
[
2.5974883085,
-1.668821061,
-0.1764099064
],
[
1.9182206487,
-1.069683633,
1.0957117885
],
[
1.0210009882,
-2.0383555024,
1.8614644474
],
[
2.9798033853,
-0.4817348351,
2.004908581
],
[
3.3828423995,
0.6533830095,
1.9799435618
],
[
-0.6649483116,
0.4546359014,
1.0434135592
],
[
-0.5343252379,
0.9075440061,
-0.6577412961
],
[
-0.7210489127,
-0.7955235951,
-0.2145768715
],
[
1.737829308,
0.9751804661,
0.3584673127
],
[
2.303357787,
-0.2376044356,
-1.9769920265
],
[
3.5417445418,
-2.1966636949,
-0.2532238051
],
[
0.3559060887,
-1.508452636,
2.5510600454
],
[
0.4086594275,
-2.6129208733,
1.163841757
],
[
1.6189590359,
-2.7436418309,
2.4503759728
],
[
3.4080196174,
-1.2182267436,
2.7245140052
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3140"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2194/MD_3924638454041883614742194.json
| null |
{"dipole-moment": 0.879, "electronic-spatial-extent": 1076.9334, "enthalpy": -422.521346, "heat-capacity": 33.726, "homo-energy": -0.25511, "homo-lumo-gap": 0.22267, "internal-energy-298K": -422.522291, "lumo-energy": -0.03244, "polarizability": 75.12, "zpve": 0.1543, "hash": "3924638454041883614742194099380841901493592039088602014144373057934716501191760498778257081224913575124058279457622293767538792566715410960165715982163055", "id": "MD_3924638454041883614742194"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9708076920628962576376364
|
9708076920628962576376364689461057406414759024337799884723758529604036124996649118457646203227549549808947091024882057257125192668157978413983906518520502
| 2025-04-16T20:38:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.094882
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2968124992127717173282405
|
2968124992127717173282405399958361833551160210299452575480947521082110461994235165148682873777028269115225348134414893112222697740474614709842907553001742
|
11886911764572442879293162702942386198202982354612797288635522254953298123164323375487543619970404765990036750330917057373017457278061529809031267362468071
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8972886299,
-1.4553032257,
-2.5157453741
],
[
-0.9922407169,
-2.0519044,
-1.2475612834
],
[
-1.8378381515,
-3.289404919,
-1.2037718173
],
[
-0.3324614071,
-3.3962961201,
-1.0589587784
],
[
-1.0293303634,
-1.0557694147,
-0.1171410064
],
[
-2.1464345289,
0.0419544521,
-0.0651480441
],
[
-1.0750755199,
1.1324792401,
0.2446140985
],
[
-0.0284934935,
0.1138667125,
-0.2197430097
],
[
1.0598097806,
0.2038457459,
-0.7170585765
],
[
-0.013681886,
-1.0697860947,
-2.5779133865
],
[
-2.4589900776,
-3.4630581869,
-0.3319906061
],
[
-2.271095611,
-3.6053639425,
-2.1454496466
],
[
0.0827134525,
-3.6472735015,
-0.0888608349
],
[
0.2194854026,
-3.7849692506,
-1.9069024122
],
[
-0.9310186541,
-1.556470816,
0.8525349165
],
[
-2.5952006277,
0.1826589874,
-1.0498155379
],
[
-2.9283723155,
-0.1001371932,
0.6807862916
],
[
-1.1070267609,
2.0779784532,
-0.3009459368
],
[
-0.9837309819,
1.3430735937,
1.3153674744
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0563/MD_1138597434697845715350563.json
| null |
{"dipole-moment": 2.3054, "electronic-spatial-extent": 1173.0522, "enthalpy": -422.540392, "heat-capacity": 33.298, "homo-energy": -0.24161, "homo-lumo-gap": 0.21789, "internal-energy-298K": -422.541336, "lumo-energy": -0.02372, "polarizability": 76.14, "zpve": 0.155556, "hash": "1138597434697845715350563688646474545669809957544647598058636391712056126105295123973902043767129769713871763496740163329476869540288031654042391429812563", "id": "MD_1138597434697845715350563"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9694539379218823194422866
|
9694539379218823194422866890818165143554301188160347113114876506328468704979824211802894159674445011997646942097202503068792949373548269810626080059630627
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.953383
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7933892849265821916336062
|
7933892849265821916336062122209432896763278246428044527842899644685181563865601968098841228393839578797825695206872538957334982519253058941213906400931651
|
7762346285051921976075420699257983207460783280552034935151842614189202775500239880845988104306514519984592531092335944193175729133941487579234412171373463
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5168791194,
1.2137577355,
-2.1461331509
],
[
-0.3533464101,
0.2941932654,
-1.5148410558
],
[
-0.399310391,
-0.9989217043,
-2.3335687683
],
[
0.8535790712,
-1.8374773896,
-2.4213852951
],
[
2.0348910939,
-1.7116815705,
-1.8132568626
],
[
2.46434685,
-0.6355777553,
-0.8387753437
],
[
1.4353124723,
-0.3839373958,
0.2504416022
],
[
0.9898022566,
0.9700940405,
0.493323591
],
[
0.0684608079,
0.026894637,
-0.0716083669
],
[
0.8529914019,
1.7842607179,
-1.4407086259
],
[
-1.3746768335,
0.7107756605,
-1.4921184036
],
[
-1.2159983006,
-1.624742356,
-1.9425919471
],
[
-0.7089819854,
-0.7320589114,
-3.3530083427
],
[
0.7457450336,
-2.6796973739,
-3.104079296
],
[
2.7965691908,
-2.4483570874,
-2.0578993447
],
[
3.4165352134,
-0.9153566807,
-0.3774405237
],
[
2.6336144043,
0.2985121968,
-1.3824246985
],
[
1.580852582,
-0.946364886,
1.1723587871
],
[
-0.7403054566,
-0.2707119226,
0.5962712452
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4343"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7728/MD_8392332698040921176627728.json
| null |
{"dipole-moment": 1.8042, "electronic-spatial-extent": 1009.154, "enthalpy": -422.538149, "heat-capacity": 30.942, "homo-energy": -0.24232, "homo-lumo-gap": 0.26277, "internal-energy-298K": -422.539094, "lumo-energy": 0.02045, "polarizability": 75.2, "zpve": 0.158658, "hash": "8392332698040921176627728947723031702598233360000608104241138997095319143466112948204974028386415021002433930281456068977636364458188666356249185857778052", "id": "MD_8392332698040921176627728"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9695609985308424139368453
|
9695609985308424139368453964566045201822186256783943642887705110574221569688089819448091270528500834146411157759057979266292897324643012950299401959025462
| 2025-04-16T16:45:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.659709
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6295007621741325007047419
|
6295007621741325007047419900857038915380367667424098114963335102391229783585602591443917592627139321633591858588585648119200750738132273850456363294163063
|
506796893741208204705385215495235444583225725776186040442235781087836561344561341851025796023187120637390783118322435319554768041553879348809343786925755
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4859762166,
2.0679845731,
-1.2473406992
],
[
-0.8802628227,
1.3521848884,
0.058836511
],
[
-2.3286423846,
0.8186823872,
0.0711288876
],
[
-2.2386221367,
-0.6572134558,
-0.325162302
],
[
-2.026276825,
-0.8543101873,
-1.7491089871
],
[
-0.793546417,
-1.5639433167,
-1.5073513317
],
[
-0.8131676584,
-1.1581377202,
-0.0150684686
],
[
0.001152486,
0.1050035793,
0.2678190169
],
[
1.1617654109,
0.1216436862,
0.5897322172
],
[
-0.7194533569,
1.4473432547,
-2.1165973684
],
[
-1.04234294,
3.0052331061,
-1.346061611
],
[
0.5827143426,
2.2998896968,
-1.2502852813
],
[
-0.6899782198,
2.0319793011,
0.8950749703
],
[
-2.7566467365,
0.8844684235,
1.0783339939
],
[
-2.9936504369,
1.3636654172,
-0.6053188338
],
[
-3.0806310702,
-1.2594022644,
0.032646972
],
[
-0.9062097849,
-2.6435606005,
-1.668046025
],
[
0.0354972696,
-1.1922617004,
-2.1191879589
],
[
-0.6319207029,
-1.9402630085,
0.721369018
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4278"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2544/MD_7902019791084303485542544.json
| null |
{"dipole-moment": 1.8238, "electronic-spatial-extent": 1021.4224, "enthalpy": -422.562888, "heat-capacity": 30.585, "homo-energy": -0.23909, "homo-lumo-gap": 0.21278, "internal-energy-298K": -422.563832, "lumo-energy": -0.02631, "polarizability": 73.99, "zpve": 0.157913, "hash": "7902019791084303485542544259261004306108203065345010384168734564313640904220159334707783788386221133297090637041727442885912184194734392645582885050544106", "id": "MD_7902019791084303485542544"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9698813074160134518345108
|
96988130741601345183451082075168278510031182615961697377049774810754544687759322570882500817093823445025218038484806431586048291056697794591358358175795
| 2025-04-16T20:27:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.412847
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6791240050381937628887605
|
679124005038193762888760583790758541185272076138381267713655306374346766999587096505473647771389254247030856907768529391043633777486137791007803026429694
|
11185119339190915178883039994009931113129024664184893145173086132007665716654219582493213247210305653693663157935396695981122645637624697608821793109088559
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6657624177,
0.7840619435,
0.0774026959
],
[
0.3824600699,
0.4508214566,
0.6066466562
],
[
-0.5965610251,
0.7501651678,
-0.3757307739
],
[
0.0897641254,
0.4122221176,
-1.713302592
],
[
-0.5092805325,
0.992805968,
-2.9606941909
],
[
0.0781908616,
1.991890197,
-3.6145818154
],
[
1.3387547194,
2.6322786442,
-3.1027919673
],
[
1.6026196922,
2.3291965661,
-1.7464892642
],
[
1.5112877742,
0.9421309938,
-1.4448531791
],
[
2.0345850708,
1.7297562222,
0.4950009663
],
[
2.3604100799,
-0.0177605564,
0.3479037787
],
[
-1.4833613142,
0.146795041,
-0.1640524867
],
[
-0.8759444319,
1.8146493361,
-0.3564434176
],
[
0.1344017468,
-0.6815909461,
-1.7965726376
],
[
-1.4320924456,
0.554137511,
-3.3312334864
],
[
-0.3294332213,
2.3803434665,
-4.5438532276
],
[
2.1953220358,
2.3457780021,
-3.7416364736
],
[
1.2613252684,
3.7244266567,
-3.1536371585
],
[
2.2745031385,
0.3872393021,
-2.0095749363
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0611"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9106/MD_4990025909652849285819106.json
| null |
{"dipole-moment": 2.2026, "electronic-spatial-extent": 1061.431, "enthalpy": -422.555279, "heat-capacity": 28.722, "homo-energy": -0.24302, "homo-lumo-gap": 0.25687, "internal-energy-298K": -422.556223, "lumo-energy": 0.01385, "polarizability": 76.33, "zpve": 0.159824, "hash": "4990025909652849285819106779033918111641764922664919970673920493146578645057308517955264724983764774899492626206044123415353250942171760630722920040037782", "id": "MD_4990025909652849285819106"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9722854171949778133501711
|
9722854171949778133501711689502877456258331717205090872730698870172089237893326377632292579199343941890760535577949836742712268904415377037416532776633609
| 2025-04-16T15:44:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.152915
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1270652709443589894222184
|
12706527094435898942221849182897086395324249472684121217468938331828243947401367550145927534530936611049788299552032241301157302621412611824688845450811111
|
7733377697193160935703657607129245048981082449738797911868927590887291410850064474830504383882138847838298512327494348890315562127813874438730931843708449
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4104420884,
-3.8325017742,
0.0075097438
],
[
-1.8389744179,
-2.4122441669,
0.0668032137
],
[
-1.3269160564,
-2.0073221985,
-1.2050351929
],
[
-2.8765581449,
-1.4038609948,
0.4536453867
],
[
-3.2160546092,
-1.0179556676,
1.8683489578
],
[
-2.7099374093,
0.0382012492,
0.9197588038
],
[
-3.8162600965,
0.4627123222,
-0.0955380864
],
[
-5.0319863555,
-0.2490101329,
0.1886889928
],
[
-3.9880478201,
-0.9117449838,
-0.541034368
],
[
-2.7903719646,
-4.1384925882,
0.9868165597
],
[
-3.229976811,
-3.88847195,
-0.7156867928
],
[
-1.6391370662,
-4.5517109467,
-0.292917823
],
[
-1.0351384303,
-2.3857923801,
0.821987993
],
[
-0.7667718174,
-2.7156625357,
-1.5382586097
],
[
-4.2465331344,
-1.0056785059,
2.199768877
],
[
-2.4917777813,
-1.338370626,
2.6113740862
],
[
-1.7898999419,
0.5862941677,
1.0723313502
],
[
-3.8969101871,
1.4064829147,
-0.619957971
],
[
-4.2278823377,
-1.3338168624,
-1.5083992008
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1268"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9154/MD_5139737006202517801429154.json
| null |
{"dipole-moment": 2.4568, "electronic-spatial-extent": 1118.8712, "enthalpy": -422.469891, "heat-capacity": 33.181, "homo-energy": -0.2267, "homo-lumo-gap": 0.2907, "internal-energy-298K": -422.470835, "lumo-energy": 0.064, "polarizability": 74.41, "zpve": 0.155075, "hash": "5139737006202517801429154981962685680887206435398650668888221170463322512550830886830973812150650092856361989691733009323511430961133632405395926259837502", "id": "MD_5139737006202517801429154"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9722755995674129241230645
|
9722755995674129241230645445071675404109508895628164919389927840542474908612634964095177290127840899894628699866675427866714288368972524547434557169670408
| 2025-04-16T17:09:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.508042
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8618063179380907519197460
|
8618063179380907519197460005742485089924079317873610330960456991462696065308998545500903462162164034584435554714706237230867239735830665752787525827828553
|
10864043602072400131406059026223421682289016641930671567138824119966611727584856147834368153630553223933997053178265858689819610759548894469019059737345844
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4492832693,
-0.0913146833,
-0.0016872615
],
[
0.0420584146,
0.0091457109,
0.0449145298
],
[
-0.4541909044,
0.7547463335,
1.1366018887
],
[
-1.9838430376,
0.6153834456,
1.0966402275
],
[
-2.6741640328,
1.6136441229,
0.2022605397
],
[
-2.1699433828,
2.8153577281,
-0.0753619562
],
[
-0.8655382374,
3.24223177,
0.4869015262
],
[
0.329754068,
2.7717154614,
-0.1687196873
],
[
0.0008061447,
2.2286407963,
1.1090501201
],
[
1.8551682678,
-0.5043699742,
0.9362691586
],
[
1.6911135256,
-0.7760741721,
-0.8181681944
],
[
1.9251813681,
0.8769996041,
-0.1994773469
],
[
-0.0811923171,
0.3131582756,
2.0768409826
],
[
-2.2071165573,
-0.4053406369,
0.771451679
],
[
-2.3868509249,
0.7067391627,
2.1153525165
],
[
-3.6402531246,
1.3242442659,
-0.2031142831
],
[
-2.7017933704,
3.5145564774,
-0.7136495989
],
[
-0.7901092943,
4.2761509645,
0.8234742873
],
[
0.6755143456,
2.5360067675,
1.9081352023
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5812"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3253/MD_7137808213218660402393253.json
| null |
{"dipole-moment": 2.0183, "electronic-spatial-extent": 1081.0316, "enthalpy": -422.519995, "heat-capacity": 31.101, "homo-energy": -0.24557, "homo-lumo-gap": 0.24814, "internal-energy-298K": -422.520939, "lumo-energy": 0.00257, "polarizability": 76.23, "zpve": 0.157433, "hash": "7137808213218660402393253840436991919943604933199612107353688177716224204813333635797784228984411220229123643977740120230867438268641589373605893744320129", "id": "MD_7137808213218660402393253"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9723668565864105663897300
|
9723668565864105663897300827516514204943937921697207000770403810569963658144394039186149669568533986200832532519949800125204151398663618659848860353304653
| 2025-04-16T15:44:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.722086
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6680859201101492877151104
|
6680859201101492877151104167441085160185079700284925229156507621030981959215698298648632095751082479135011597318287571096698036651677634400036008901686109
|
11462034648177718920175504297496609454045577239579909481954319565965969154612494070895569889138673350715464326227316519747683268830911524370224811075743460
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4043527546,
0.0756104394,
-0.3555360983
],
[
1.0805386286,
1.5747372532,
-0.0942434513
],
[
0.9335314304,
2.2226179462,
-1.4968899541
],
[
0.0876290805,
1.088058712,
-2.1359195456
],
[
-1.3925950294,
1.2166215897,
-2.4800704594
],
[
-1.9320790695,
-0.0908421726,
-2.2222991979
],
[
-1.1872659942,
-0.7371988645,
-1.1779732174
],
[
-0.0350404444,
0.186660296,
-0.880879183
],
[
-0.2975893089,
1.1767217886,
0.1705378124
],
[
2.2008800355,
-0.1945353312,
-1.0541157746
],
[
1.4788823965,
-0.4804782373,
0.5795410491
],
[
1.5414586103,
2.1464274527,
0.7114614001
],
[
0.4034551526,
3.1754116818,
-1.4238542732
],
[
1.8851071763,
2.3900713816,
-2.0079680727
],
[
0.6149253849,
0.5735962918,
-2.9448444318
],
[
-1.8764547409,
1.9693582713,
-1.8423885668
],
[
-1.6002619267,
1.4488475207,
-3.5277190289
],
[
-1.8159137279,
-0.8802203332,
-0.2908452262
],
[
-0.8511219984,
-1.7184885663,
-1.5345520103
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0163"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4073/MD_8370538859821179992034073.json
| null |
{"dipole-moment": 2.5216, "electronic-spatial-extent": 951.6006, "enthalpy": -422.531518, "heat-capacity": 27.81, "homo-energy": -0.24613, "homo-lumo-gap": 0.32866, "internal-energy-298K": -422.532462, "lumo-energy": 0.08253, "polarizability": 73.88, "zpve": 0.160123, "hash": "8370538859821179992034073582955113547582124134019071507833121455334054478025566666114624992613574265860035270908151484624283663472756116357555623209023734", "id": "MD_8370538859821179992034073"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9701314932284105295345944
|
9701314932284105295345944527584376132022010088899850944328883781164685656257366909811831079425495737790784912115892755129396232350047158716618587997266614
| 2025-04-16T18:14:38
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.836682
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1133370139017690238816953
|
11333701390176902388169536843941843325335732138111578631566712595729257820762642042420010564783707712387266035552683824012224298971106261535892239207344563
|
7809489775616750205551162008145396201516383444496251705460443620663752427464949880019498060183645100093120445954480209139182295768891218186387158168110209
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9767147006,
-0.017236021,
0.8986595391
],
[
0.8306111645,
0.163516665,
-0.6184535843
],
[
1.7106730782,
-0.781246258,
-1.4167121566
],
[
1.4183193413,
-2.2713341608,
-1.2905545529
],
[
0.0528845141,
-2.5811017147,
-1.5243492123
],
[
3.1093708293,
-0.474767905,
-1.3932331426
],
[
2.395504964,
-0.2656901312,
-2.6289613901
],
[
2.7529306842,
-1.0891337104,
-3.7520211784
],
[
3.0469071719,
-1.7459481796,
-4.7151119484
],
[
0.6434623928,
-1.0063076364,
1.2317068824
],
[
2.0215416281,
0.1009901601,
1.2003802387
],
[
0.3805800606,
0.7259303743,
1.43561711
],
[
-0.2101912288,
0.0110123121,
-0.9268287502
],
[
1.0919884788,
1.192211137,
-0.8864389267
],
[
1.9999780337,
-2.8151346659,
-2.0379433063
],
[
1.7509410111,
-2.6152334773,
-0.3008625864
],
[
-0.4424742831,
-2.3899248506,
-0.7228244555
],
[
2.2446034634,
0.786363427,
-2.8718206409
],
[
3.3055811854,
-2.3328408847,
-5.5617810285
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4901"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1301/MD_8394387302043117325361301.json
| null |
{"dipole-moment": 1.6008, "electronic-spatial-extent": 1324.6754, "enthalpy": -422.490792, "heat-capacity": 37.088, "homo-energy": -0.25893, "homo-lumo-gap": 0.27907, "internal-energy-298K": -422.491736, "lumo-energy": 0.02014, "polarizability": 78.71, "zpve": 0.153272, "hash": "8394387302043117325361301965193765246823654318697455849241977409493111504046678903950634786390155589922732157295394041590126408756474750566456280803061073", "id": "MD_8394387302043117325361301"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9703999370215500610391614
|
9703999370215500610391614784405029809457202060404801965693579349182466020227337492773611060684647792572801621896069919911476899706968088585645154676036749
| 2025-04-16T20:41:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.474364
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5653970863792705799287877
|
5653970863792705799287877167062328808420944836657868741353416241898758612224979406285541030884448983830684694527703116466495470947578499022067977637800052
|
3501580513608915103978436422055879289246441433576318500942216054195631731644322522222838874598499082525622331685090968755705418346348942325601875428285677
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8618448073,
3.819387037,
-2.1333819654
],
[
-1.7692233739,
2.6811224929,
-1.6569318063
],
[
-3.1065556242,
3.1111927035,
-1.0929114847
],
[
-3.4322916291,
2.4420205151,
0.0118875256
],
[
-2.3749783033,
1.4347011606,
0.395959299
],
[
-1.1815662906,
1.8649578553,
-0.4848040622
],
[
-0.4209267013,
0.7564421884,
-1.0171215275
],
[
0.4402210917,
0.1677497346,
-0.1785531311
],
[
0.6239375841,
0.4570157085,
0.9726470906
],
[
-0.6749300535,
4.5364450801,
-1.3266560684
],
[
0.1030824501,
3.4297110081,
-2.4736610047
],
[
-1.3156037042,
4.3633357091,
-2.9679568262
],
[
-1.9331033975,
1.9945764721,
-2.5010180538
],
[
-3.7195332197,
3.8633081336,
-1.5778407085
],
[
-4.3542359321,
2.5609181115,
0.5699458853
],
[
-2.1214482882,
1.4342703136,
1.4596009895
],
[
-2.6869034889,
0.4118361275,
0.1424009761
],
[
-0.4983464941,
2.483065037,
0.1041274125
],
[
0.9649023118,
-0.6359826887,
-0.7187540099
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3499"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2325/MD_5987416610282361657462325.json
| null |
{"dipole-moment": 1.9885, "electronic-spatial-extent": 1269.0933, "enthalpy": -422.590319, "heat-capacity": 32.183, "homo-energy": -0.24758, "homo-lumo-gap": 0.25622, "internal-energy-298K": -422.591263, "lumo-energy": 0.00864, "polarizability": 77.41, "zpve": 0.156705, "hash": "5987416610282361657462325759442664205149799924500215942587872137901827129910565607127300230264189325739048881671586501022326723713369559992596072565502003", "id": "MD_5987416610282361657462325"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9706369555228068007125294
|
9706369555228068007125294698461250683183691100659545600924927426025848515915449504335707216803760431037496894046343974836201925899978868222273612811023099
| 2025-04-16T18:30:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.087843
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9777921015280290672474638
|
9777921015280290672474638293741200584180129467736214379240196301052457316429422069231074780186501036108864150306191717212978602378339018541970738458353407
|
11528771822933666858932362832353918734115640973443693644404975628289301800081533170352614942457893841946476899218477025727877468524293746793297726533773844
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4803386301,
0.1354655471,
-0.0563936633
],
[
0.0283643578,
0.0572592449,
0.0079032935
],
[
-1.172213864,
-0.0094174037,
0.0828028999
],
[
-2.6366465113,
-0.0605166534,
0.1085042792
],
[
-3.2222660778,
1.2317534757,
-0.0262673532
],
[
-3.1520950464,
-1.0170306312,
-0.9562602606
],
[
-4.4669697104,
-1.5297638014,
-0.7581375393
],
[
-3.362971574,
-2.4436598327,
-0.6862531217
],
[
-3.2769364147,
-3.4964774218,
-1.759952021
],
[
1.9434040226,
-0.49693435,
0.7088536836
],
[
1.8563942623,
-0.1922767057,
-1.0316237352
],
[
1.8280213782,
1.161255514,
0.1075127109
],
[
-2.987078222,
-0.4288847401,
1.0799208061
],
[
-2.7692278239,
1.6799528488,
-0.7489870183
],
[
-2.9307533441,
-0.7110239668,
-1.9812413853
],
[
-3.1556799448,
-2.7931001197,
0.3273558686
],
[
-4.0033370765,
-4.294699432,
-1.5754669359
],
[
-3.4842651489,
-3.0656991512,
-2.7430911049
],
[
-2.2785544821,
-3.9465168608,
-1.7766533533
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1000"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8631/MD_8891963377125248522748631.json
| null |
{"dipole-moment": 3.7291, "electronic-spatial-extent": 1560.403, "enthalpy": -422.496817, "heat-capacity": 37.025, "homo-energy": -0.2512, "homo-lumo-gap": 0.28395, "internal-energy-298K": -422.497762, "lumo-energy": 0.03275, "polarizability": 80.83, "zpve": 0.153041, "hash": "8891963377125248522748631217755231431884795417482334306147371961600484155293750160676578098771515856922219233365907358887480916992840723845141594281065524", "id": "MD_8891963377125248522748631"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9705331221671024428030970
|
9705331221671024428030970359646953671104215273426291099006002057560671317156264231706004001693996728688838809124039044448563150685813799527084880104732953
| 2025-04-16T16:32:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.626983
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6041172926266928335892445
|
6041172926266928335892445182811900774592173617524672085137421575356323562331068034247912925227133411962069074898957603164905240738778398707930222138554120
|
4712930601049562164595571222159812821080838828817325663603640452712827813045052283787679375736920953807968130781646642209436418875212065022521057786480312
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4450042589,
-0.0894743027,
0.0118401569
],
[
0.0241741695,
-0.0493625464,
0.026338215
],
[
-0.4881109978,
0.6353425617,
1.1018699509
],
[
-0.4998629969,
2.172637189,
1.2185500954
],
[
-1.9807725358,
2.0382223299,
1.6755186255
],
[
-2.8430950814,
2.8452064526,
1.8778629066
],
[
-1.9484173984,
0.5451721521,
1.589639299
],
[
-0.7633035052,
0.0089282607,
2.4273379201
],
[
-0.6890307569,
-1.4979546712,
2.5565778375
],
[
1.8431316702,
-0.5883123263,
0.9053018907
],
[
1.7350431223,
-0.6541810645,
-0.8762032158
],
[
1.8735510311,
0.9201149344,
-0.0494212036
],
[
0.2099497069,
2.6466633978,
1.9026767409
],
[
-0.4618334066,
2.6669074487,
0.2428587764
],
[
-2.7526257433,
-0.1228893234,
1.3064239944
],
[
-0.4959639887,
0.5562671985,
3.3298155184
],
[
-1.410796109,
-1.8650250521,
3.2927929427
],
[
-0.8930693304,
-1.9849551336,
1.5995848228
],
[
0.3085667715,
-1.8077332754,
2.8851148261
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4992"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4201/MD_1013583148119341401934201.json
| null |
{"dipole-moment": 3.8594, "electronic-spatial-extent": 1227.1396, "enthalpy": -422.522524, "heat-capacity": 33.886, "homo-energy": -0.2398, "homo-lumo-gap": 0.23201000000000002, "internal-energy-298K": -422.523468, "lumo-energy": -0.00779, "polarizability": 77.56, "zpve": 0.154723, "hash": "10135831481193414019342019096306025213487053517038844487487450238908808675149045610114208247962201549427955459758540938295178605662724700011329334728577320", "id": "MD_1013583148119341401934201"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3987881075520031074787273
|
3987881075520031074787273778706919359623728487503491713590104336725173808996927584155801442880252845178953132497675323230833877896027949697398262263720772
| 2025-04-16T21:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.032396
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7633920601125335482778855
|
7633920601125335482778855621972734754488088063659224422580811752732702993338067572388761706840733796895869501606999360770349897379108905746190654250129346
|
9477368022039186578994467101984641239821084378109923412760010576485976803426819844601247101510613327091136916265058032779165555541105277891480468865633319
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.1014571983,
-4.3099498926,
1.9253669755
],
[
2.5676113557,
-3.3565890994,
0.8796415509
],
[
1.4336120957,
-3.4054184929,
0.4621397084
],
[
3.5513793038,
-2.3020470253,
0.3087491525
],
[
2.8703350807,
-0.9287647739,
0.267842743
],
[
4.74219009,
-2.2362221997,
1.1044909792
],
[
5.8883204783,
-2.6125727403,
0.3427081942
],
[
5.3536795835,
-2.9525346978,
-1.0193108613
],
[
4.0381351163,
-2.7784270165,
-1.0424411718
],
[
2.3152114564,
-5.0084763793,
2.2139143408
],
[
3.9642042142,
-4.8580432717,
1.5318997484
],
[
3.461525269,
-3.7526215119,
2.7947464378
],
[
2.6777200161,
-0.5775606962,
1.2858534144
],
[
3.5169187203,
-0.2050637241,
-0.2347513254
],
[
1.918034761,
-1.0009015854,
-0.2609233795
],
[
6.611123881,
-1.782469043,
0.317947512
],
[
6.3933940929,
-3.4650089763,
0.8232551857
],
[
5.9814770658,
-3.2779069831,
-1.8391040333
],
[
3.3595212811,
-2.9417955004,
-1.8686920914
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1076"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6254/MD_7720268850901418577316254.json
| null |
{"dipole-moment": 2.646, "electronic-spatial-extent": 1096.3923, "enthalpy": -422.573567, "heat-capacity": 34.18, "homo-energy": -0.2241, "homo-lumo-gap": 0.20356, "internal-energy-298K": -422.574511, "lumo-energy": -0.02054, "polarizability": 77.1, "zpve": 0.154458, "hash": "7720268850901418577316254926217123318710968606228901343516129030055447767908449342542779694401661247247179517356680862091876998473217938497616028444710052", "id": "MD_7720268850901418577316254"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3781054187738667682592943
|
3781054187738667682592943415635472467537398086390318128715756141249450778426876026900414235249619232837767558451105004775847475906901584129101752180768692
| 2025-04-16T15:14:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.163782
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5290092342895474795765673
|
529009234289547479576567366527981598956621580692961679583456944147161528620295424974672262047612068250695770315971182111685113706051725108999494093946097
|
9050652303304450482318367374199684520755996331650609583546462318456419412561687969422805684644853618918328180683382020430858977441428187193104885346117842
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8944236561,
1.123986374,
1.2749238274
],
[
-0.0353735387,
1.6942057685,
0.1459423704
],
[
0.1406064775,
0.3628476743,
-0.5940601828
],
[
0.2613066109,
-0.0979591023,
-2.0396226904
],
[
0.4240558684,
-1.6372908271,
-1.76647542
],
[
0.1472317546,
-1.7120192322,
-0.2388377174
],
[
1.3140306779,
-1.3426949014,
0.5104190678
],
[
1.3940429326,
0.0580435399,
0.2504331082
],
[
-0.7473097608,
-0.6393927339,
-0.0348678765
],
[
1.6461951546,
1.8003053003,
1.6854056857
],
[
0.3275467982,
0.6648899493,
2.0844955037
],
[
-1.0582047558,
1.9662572334,
0.4103898416
],
[
0.4318853557,
2.5231581776,
-0.3916700593
],
[
-0.6373167165,
0.1178019615,
-2.6231742027
],
[
1.1244625532,
0.3361232744,
-2.5505736232
],
[
-0.3129390529,
-2.226308656,
-2.3171536759
],
[
1.41951544,
-2.0151023188,
-2.0079991227
],
[
-0.2477118886,
-2.6498047207,
0.149937321
],
[
2.3569013736,
0.3100817991,
-0.2038624148
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0513"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7485/MD_1229119868354739745207485.json
| null |
{"dipole-moment": 1.6967, "electronic-spatial-extent": 917.8802, "enthalpy": -422.548279, "heat-capacity": 27.878, "homo-energy": -0.24426, "homo-lumo-gap": 0.32377, "internal-energy-298K": -422.549223, "lumo-energy": 0.07951, "polarizability": 73.3, "zpve": 0.160077, "hash": "12291198683547397452074859514362026888286034321735768654082949218316239973277547358592682727728010952140708178366837006306756084319382720374547167712064909", "id": "MD_1229119868354739745207485"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3992041021357559202285871
|
3992041021357559202285871015596881586857052895234559313953675324995903176200935747140974502482974229881785320156096945728742176295562165738729749095303603
| 2025-04-16T16:33:20
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.485111
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8413279705879372929847804
|
8413279705879372929847804733815053954868303987485886932685380831799691142780119622106828629347685094735141255160500116952482008051986960778787156581537603
|
13280444636324144662653592646281335830805484404104983479657771128385314718559293105081743266631914463794515007764418980870475470364228919657713896286147020
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.358274012,
-0.2356635145,
0.4939686495
],
[
-0.7664731306,
0.5455040897,
0.2077849294
],
[
-2.1796927706,
-0.1059578654,
0.6133744973
],
[
-1.9264455011,
0.4680517802,
2.0339237082
],
[
-1.3150333955,
1.618343165,
1.1937768876
],
[
-1.0220515826,
2.9009363037,
1.7670290834
],
[
-2.4073321331,
3.2953682656,
1.4756751792
],
[
-2.4855842586,
2.1752733552,
0.402585946
],
[
-3.2895398698,
0.876704382,
0.1234542177
],
[
0.3547131566,
-0.4782171324,
1.4254382176
],
[
-0.6442054231,
0.8744222178,
-0.8272906455
],
[
-2.3128221366,
-1.1743138988,
0.4473006368
],
[
-2.7967139576,
0.6797612776,
2.6592407402
],
[
-1.1900433673,
-0.0825544216,
2.6247362654
],
[
-3.0466442663,
3.1613469553,
2.3563210466
],
[
-2.4631082427,
4.3288780981,
1.125466668
],
[
-2.1296150452,
2.6098026708,
-0.5359801995
],
[
-4.2089711321,
0.7523175486,
0.703557922
],
[
-3.5426806761,
0.7734454431,
-0.9347826398
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3049"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0774/MD_1126556138375063364380774.json
| null |
{"dipole-moment": 2.3938, "electronic-spatial-extent": 996.3961, "enthalpy": -422.485207, "heat-capacity": 29.985, "homo-energy": -0.24078, "homo-lumo-gap": 0.3015, "internal-energy-298K": -422.486151, "lumo-energy": 0.06072, "polarizability": 74.39, "zpve": 0.158609, "hash": "11265561383750633643807745423061876501619075166400221703040583205537797548293557763130621407195844933145929113620226350388788031465473926949072735095153169", "id": "MD_1126556138375063364380774"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3998566712299154850965782
|
3998566712299154850965782050173624835616774796523957163016919534689910332677281841041926456078722248761400756191910399743769825902947160389913052020746269
| 2025-04-16T19:49:43
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.183709
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1215822583974314245387186
|
12158225839743142453871863464656491044942180046294246970450484084053983873036053315802570505807985631082279458454419207686916835220250765828300716837154698
|
4524130222505588854330835401928410503224442417299443987175792505890456718686310305481455271975408980706625873550203468867875796210842548292568756724762424
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9066676864,
-1.4228964946,
1.2312479315
],
[
-1.9796088152,
-0.5538027359,
2.0348807869
],
[
-1.9595722768,
0.8707715938,
1.6585146268
],
[
-0.7406668873,
0.8907096596,
2.4706901104
],
[
-1.290931694,
0.5422135764,
3.8644342876
],
[
-2.134685649,
-0.4474691147,
3.5697311927
],
[
-0.4074281386,
-0.5267792102,
1.9036042447
],
[
0.1658719251,
-0.5554090552,
0.4956494996
],
[
1.513684041,
-0.0992158615,
0.4621932553
],
[
-2.8455581165,
-2.4621203885,
1.5704049851
],
[
-3.9402687265,
-1.0841188225,
1.3533719195
],
[
-2.6609253746,
-1.3907481786,
0.1666676704
],
[
-0.1055107494,
1.7612146157,
2.3184585938
],
[
-1.0238560201,
0.9925961672,
4.8089921609
],
[
-2.7735757754,
-1.0524389909,
4.1969964923
],
[
0.14186116,
-1.1992954319,
2.5722462077
],
[
0.0794790068,
-1.5702946865,
0.0745152733
],
[
-0.3992379699,
0.1229922889,
-0.1473528317
],
[
2.045306327,
-0.7124735905,
0.9798857933
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5514"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1946/MD_1167128655804420253151946.json
| null |
{"dipole-moment": 2.8663, "electronic-spatial-extent": 1126.5921, "enthalpy": -422.508029, "heat-capacity": 32.964, "homo-energy": -0.23423, "homo-lumo-gap": 0.23418999999999998, "internal-energy-298K": -422.508973, "lumo-energy": -4e-05, "polarizability": 75.07, "zpve": 0.155961, "hash": "11671286558044202531519466905878595057730624297838387168323582909579853050578985668918705369459562532375365401489995033473875019700215131168441591137058111", "id": "MD_1167128655804420253151946"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3982785071834989424498488
|
3982785071834989424498488416756677426455986476861813132430682742749741530769099068651165582186379615770476175641439631127477541581753740249869936602462548
| 2025-04-16T17:32:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.971887
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9724700157071188294606544
|
9724700157071188294606544615531443168620843404688809346305893626776654324719626480801357319838752302313032315629554072698049487710430770044496697586021865
|
6577329185490024886107562795771385862045734013360036427671834245018809931909087487711731078929676943372136861497773989323163360387378848139100119016918656
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.4497980528,
-2.3675801916,
-0.7126745487
],
[
3.5713043425,
-1.3234337294,
0.3771677034
],
[
4.1780957295,
-1.5137054302,
1.4007296519
],
[
2.8883475672,
0.0455863838,
0.0968076871
],
[
3.2410820338,
1.0831997459,
1.1789685838
],
[
2.7165299252,
2.484587532,
0.8640280231
],
[
3.122470268,
3.4392065306,
1.8315728959
],
[
1.4476056195,
-0.1506265775,
-0.0529363412
],
[
0.2625309527,
-0.3350550988,
-0.1438981512
],
[
3.8890312205,
-3.3063721528,
-0.3744158029
],
[
2.4024801357,
-2.5138048729,
-0.9905037737
],
[
3.9754400415,
-2.0235282099,
-1.6114776163
],
[
3.2839964958,
0.3899616702,
-0.8718897751
],
[
2.8410426962,
0.7390083663,
2.1392356185
],
[
4.3285449021,
1.1194812869,
1.2884400258
],
[
3.1319176944,
2.8367957987,
-0.0876095489
],
[
1.6225902894,
2.4642105899,
0.7511041408
],
[
2.7189627053,
3.1960212159,
2.6709598264
],
[
-0.785005852,
-0.485144897,
-0.2348302584
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5900"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5133/MD_9879020053505107564025133.json
| null |
{"dipole-moment": 2.5379, "electronic-spatial-extent": 1534.2093, "enthalpy": -422.529291, "heat-capacity": 37.947, "homo-energy": -0.24643, "homo-lumo-gap": 0.22322, "internal-energy-298K": -422.530235, "lumo-energy": -0.02321, "polarizability": 78.08, "zpve": 0.152425, "hash": "9879020053505107564025133555891960998018178694130826644518649910184055397115984680729865675586587262222568110323687488014218534052448210450662237796689967", "id": "MD_9879020053505107564025133"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3995808784187499559690923
|
399580878418749955969092310745806170106689984508738336961058896908907104810442308867792673609431480372694448019812768692305654298118976818338458112289564
| 2025-04-16T19:56:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.953863
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4803457169895553876062704
|
4803457169895553876062704833027396935352336620447703047798617998240706022734366666768503976305108739298773377921588395230289972775724954081929680106219647
|
5743766802816371559694713480234205841740878385677383486091277694812348628450222769621576880033259306612407599248609116378844555087737693483226165061613009
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4964177304,
0.4132697659,
0.0518193104
],
[
0.1231538051,
0.7087457012,
0.1522303682
],
[
-0.5108760084,
0.0154766248,
1.2034393166
],
[
-1.9499478118,
0.4185987019,
1.2153938122
],
[
-2.7997083975,
-0.1113611122,
2.2344674736
],
[
-3.7709081638,
0.8980102677,
1.8236235587
],
[
-4.2458568319,
0.3968194075,
0.4354905468
],
[
-2.8207105164,
0.7149058819,
-0.0180242544
],
[
-2.6404456682,
1.7330327768,
1.1126533732
],
[
1.669822717,
-0.6566559673,
-0.1428961794
],
[
1.8941613435,
0.9943981674,
-0.7833916643
],
[
2.0404771859,
0.6879720725,
0.96896854
],
[
-0.4310233616,
-1.0769633729,
1.0652094109
],
[
-0.0455166158,
0.2562849094,
2.1740571758
],
[
-4.4460104834,
1.197906645,
2.622046895
],
[
-4.6091674416,
-0.6349453122,
0.390478754
],
[
-4.9691943827,
1.0810510862,
-0.0158740305
],
[
-2.4055298653,
0.7562758426,
-1.0154293231
],
[
-2.3111699537,
2.7618601338,
1.1375918264
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5985"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4259/MD_6701010398349957377354259.json
| null |
{"dipole-moment": 1.1796, "electronic-spatial-extent": 1290.1254, "enthalpy": -422.462303, "heat-capacity": 30.902, "homo-energy": -0.2267, "homo-lumo-gap": 0.29671000000000003, "internal-energy-298K": -422.463247, "lumo-energy": 0.07001, "polarizability": 75.79, "zpve": 0.156174, "hash": "670101039834995737735425919728644400034769594483881671103237676769680423075013315004776577030711360530652272661290143929942201188720960994233993724592044", "id": "MD_6701010398349957377354259"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3804325203501986554124367
|
380432520350198655412436739097136203284755126417796422371825137018885003275200683190303587729316815690891561125059160603586416382065476847299516474859339
| 2025-04-16T15:09:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.99577
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9310640901562619238880709
|
931064090156261923888070984864388515693957805262727372857780480491153326277694785899313402523439957865777118324243149974028286379813384899640358207921031
|
4036490382549663241452488865140869578296712893055321771936624584593567876632419764852529235042640639400475616624759730049283036834288506620492909485998762
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.317651414,
-0.89664727,
-1.0829531744
],
[
1.0374937963,
0.0056735067,
0.1223173955
],
[
1.7389633617,
1.3759596035,
0.0447126369
],
[
1.3235779297,
2.1171536693,
-1.1020589682
],
[
1.4353450653,
2.2213906038,
1.2440225069
],
[
2.2388079039,
2.4626568098,
2.3135713306
],
[
1.6077977029,
3.2455879307,
3.2289396818
],
[
0.3738255492,
3.5170594246,
2.7251333096
],
[
0.2079321777,
2.9197135738,
1.5188568485
],
[
0.8473762253,
-1.8761897636,
-0.9568530205
],
[
0.918107538,
-0.4710392972,
-2.0105497242
],
[
2.3930164778,
-1.0612011853,
-1.2200973846
],
[
-0.0410429685,
0.1736434724,
0.2237959898
],
[
1.3688061395,
-0.4899756438,
1.0422487012
],
[
2.8276180387,
1.2001656063,
0.0065321453
],
[
1.5394148572,
1.5974431034,
-1.8824720254
],
[
3.2432430043,
2.1630338306,
2.5646362235
],
[
-0.2515135156,
4.1458892788,
3.337115832
],
[
-0.6587772174,
2.9746264261,
0.8801006256
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0020"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8151/MD_4186807254624493108568151.json
| null |
{"dipole-moment": 1.7971, "electronic-spatial-extent": 1416.9047, "enthalpy": -422.57243, "heat-capacity": 33.34, "homo-energy": -0.21999, "homo-lumo-gap": 0.2418, "internal-energy-298K": -422.573374, "lumo-energy": 0.02181, "polarizability": 77.61, "zpve": 0.156697, "hash": "4186807254624493108568151770392267529968158392037814787040040953501618927249580216948840691383634674312817974305776611406676125913657175501327361985245458", "id": "MD_4186807254624493108568151"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3779606642720843605965098
|
3779606642720843605965098331917395741557165246520606472734100391962257084505588098865701377525520156000930784950150933928291291957707133471770860215533909
| 2025-04-16T17:26:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.929918
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1182979390507517255257904
|
11829793905075172552579046307839164229334178076404565973805965989519487336885713570171280899351290575455190656410885656622296461518967389805036318942888140
|
626709372898294004858186332913881712868644669464242084067241705131210485172214832986566514138325769321200611527808276381638456768148332191484941940639235
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8813291187,
2.4334052999,
2.0104872409
],
[
-1.7546430651,
1.2568416607,
1.2243213144
],
[
-1.7770658971,
-0.0089923673,
2.0908008014
],
[
-1.6213775803,
-1.2867445891,
1.2841909304
],
[
-2.2925925114,
-1.4334409608,
-0.0448536159
],
[
-0.7752814983,
-1.2556746344,
0.0234315252
],
[
-0.1598024452,
0.0255370647,
-0.4351421983
],
[
0.6388773887,
0.0520679318,
-1.3447661365
],
[
-0.4999351712,
1.3008499083,
0.3441318921
],
[
-1.117900651,
2.4802038014,
2.5972068819
],
[
-2.6456779348,
1.2760026757,
0.587634313
],
[
-0.9536994144,
0.0569685069,
2.8175904283
],
[
-2.7078542361,
-0.029151751,
2.6681424187
],
[
-1.5352736836,
-2.1902712437,
1.8803422557
],
[
-2.6400366684,
-2.4141372768,
-0.3484778333
],
[
-2.8903516169,
-0.617463902,
-0.4336130668
],
[
-0.1861735291,
-2.1261923372,
-0.2419130275
],
[
0.371761918,
1.4696178334,
0.9964815978
],
[
-0.528951625,
2.1443110695,
-0.3502377017
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4197"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3097/MD_2283730847581290689303097.json
| null |
{"dipole-moment": 2.9162, "electronic-spatial-extent": 1152.0371, "enthalpy": -422.572793, "heat-capacity": 31.898, "homo-energy": -0.23774, "homo-lumo-gap": 0.22307000000000002, "internal-energy-298K": -422.573737, "lumo-energy": -0.01467, "polarizability": 75.27, "zpve": 0.158043, "hash": "2283730847581290689303097078429201052316289445540282014394912430274241578694940877783530903419334917149409895613610906492202194407992983617935570692769798", "id": "MD_2283730847581290689303097"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3799032195779143887449334
|
3799032195779143887449334107263031794162142247322307684866587468326947944426945115126954030576744819069676614292147490909417765897970392643177759528611323
| 2025-04-16T17:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.245905
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9958592380293735166314649
|
9958592380293735166314649054772199361519225682768360768533328476946137781197455059960838077641222085648362867165366589139681661475389595084388719564606112
|
127418820791122427511721477853272818163500000091173498384508210393380799854222022222750900226030696985319317465816476364480932123401194915928180614342967
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1832334136,
3.1332938929,
-2.895548552
],
[
-1.3576596993,
2.9308545973,
-1.4188763754
],
[
-0.2143409923,
3.0447161017,
-0.4247379866
],
[
-0.9894956248,
1.7686937391,
-0.5126508603
],
[
-2.309576518,
1.8497150472,
0.2410021218
],
[
-2.6834785693,
3.0849034368,
-0.6494948466
],
[
-0.3724672654,
0.5642959346,
-0.9061051092
],
[
0.2007218851,
-0.153787583,
0.0791190806
],
[
0.2207081895,
0.1305043138,
1.2427224436
],
[
-1.9745662587,
2.6293259362,
-3.4618570432
],
[
-1.2154922175,
4.1981548367,
-3.1545297886
],
[
-0.2221500084,
2.7371358109,
-3.2381638088
],
[
0.7725703463,
2.9975622613,
-0.8748269702
],
[
-0.2813864946,
3.6792461861,
0.4565941268
],
[
-2.9566341975,
0.9932290648,
0.0389763308
],
[
-2.236791208,
1.9979620895,
1.3210835188
],
[
-3.561712563,
2.8987570038,
-1.2723943119
],
[
-2.8172809767,
4.0365802145,
-0.1259731547
],
[
0.6455477661,
-1.0581876041,
-0.3644124549
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1895"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1728/MD_1142453750345118703711728.json
| null |
{"dipole-moment": 2.0813, "electronic-spatial-extent": 1189.2245, "enthalpy": -422.545519, "heat-capacity": 32.735, "homo-energy": -0.25391, "homo-lumo-gap": 0.26084, "internal-energy-298K": -422.546463, "lumo-energy": 0.00693, "polarizability": 76.79, "zpve": 0.155708, "hash": "11424537503451187037117280186358561890045033594230366949770199431376491499447582535335435486167822001236377499506187833610544945297551960786661757182837176", "id": "MD_1142453750345118703711728"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3799451012505436263372791
|
3799451012505436263372791259381451075314930873606834856479117884981662310585577427579396066597019677491121215729306252631412270486225324415022850593043207
| 2025-04-16T18:54:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.215682
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5384396503075946050451142
|
5384396503075946050451142055468748600251154694841688629856591508507563999080277221466432732850118925648840134947918972898839647775812411230024361735235727
|
8402601618728325970790400136625197419369623747206597126507449347176950758552785624421230457209913357621664703859988693577061786361829985019347441682118552
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3348998289,
1.3830716449,
-0.2208376028
],
[
-0.0353464447,
0.0185756679,
-0.6421202763
],
[
1.3016274958,
0.188692812,
-0.1175602455
],
[
2.5559378099,
-0.3580117821,
-0.761265231
],
[
3.6996924187,
0.5033843166,
-0.1950931194
],
[
3.9469768573,
1.7614943938,
-0.8323478569
],
[
3.4808750816,
1.7935660928,
0.5194053247
],
[
2.0936569052,
2.4030220288,
0.7452077018
],
[
1.1739325008,
1.6994467988,
-0.2334104171
],
[
-0.9823681343,
1.8994289254,
-0.9344097824
],
[
-0.7943130401,
1.3964538857,
0.7785774594
],
[
1.3014083804,
-0.1092803116,
0.9465885146
],
[
2.7346196752,
-1.4117655114,
-0.5258130076
],
[
2.529123408,
-0.251539386,
-1.8508598336
],
[
4.6139936854,
-0.0403038546,
0.0449216641
],
[
4.2434165797,
2.1003066371,
1.2377257723
],
[
1.795184309,
2.2207125359,
1.7852422632
],
[
2.1462293176,
3.4887531067,
0.6038126538
],
[
1.4452234835,
1.9910633995,
-1.2515525514
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0231"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9202/MD_1179759839004599919589202.json
| null |
{"dipole-moment": 1.9503, "electronic-spatial-extent": 1059.8868, "enthalpy": -422.512414, "heat-capacity": 28.412, "homo-energy": -0.24589, "homo-lumo-gap": 0.32908, "internal-energy-298K": -422.513358, "lumo-energy": 0.08319, "polarizability": 74.19, "zpve": 0.159728, "hash": "117975983900459991958920226627416718516750831176560891421584843518941038298068275090025842445719625608661732854603459157960591507585225865008474023513633", "id": "MD_1179759839004599919589202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3799089048298703027793430
|
3799089048298703027793430741877020081514946015072502957200889615454046595819714584834987924040906101432087793809860450884224978682857618384596775466703109
| 2025-04-16T18:52:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.850706
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3324662037683326645545291
|
3324662037683326645545291380119356624421740025831887529777476754758319333097445235952885829867191083503432552950538353139233113665042034896763439849022493
|
5344929498829584038433373127354273351904780578039152564725189190448081468819293662929812585784360494245202884848859783114250981662877327603116635058206111
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2261191654,
-0.7635338474,
-0.033427807
],
[
0.6165384829,
0.6962490554,
0.0958921409
],
[
2.038910241,
0.7757052989,
-0.0770425783
],
[
2.6071651765,
1.9823052704,
-0.0023156864
],
[
3.9122486266,
2.3463590765,
-0.1229145468
],
[
3.9336023692,
3.7780823078,
0.0477425716
],
[
5.1366791621,
4.6672454426,
0.0036332829
],
[
2.6468070951,
4.1530899945,
0.2553875696
],
[
1.8136244036,
3.0527109591,
0.2274393845
],
[
0.7263021476,
-1.3673365227,
0.7286233652
],
[
-0.8552805707,
-0.8710941576,
0.0926962058
],
[
0.5013050181,
-1.1525398427,
-1.0175123488
],
[
0.1210779794,
1.3127963808,
-0.6633086544
],
[
0.3449243134,
1.098550361,
1.0789787236
],
[
4.7445761147,
1.6877111803,
-0.3076248202
],
[
5.8672760351,
4.3896986655,
0.7720266749
],
[
5.6476671378,
4.6007302103,
-0.9636855002
],
[
4.8615035455,
5.7131838983,
0.1656080007
],
[
2.1608193065,
5.0973179291,
0.4311164725
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0059"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8987/MD_8765739050282749845708987.json
| null |
{"dipole-moment": 0.8405, "electronic-spatial-extent": 1614.2933, "enthalpy": -422.565233, "heat-capacity": 33.865, "homo-energy": -0.1881, "homo-lumo-gap": 0.23195, "internal-energy-298K": -422.566177, "lumo-energy": 0.04385, "polarizability": 80.87, "zpve": 0.155548, "hash": "8765739050282749845708987542657891700311986813209329852826557999926713288393950239696309307856841418378406139932877326815276910599978901448752595864657466", "id": "MD_8765739050282749845708987"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3773010404617386656310229
|
3773010404617386656310229164971878960079671576548881696819631023403497978831309438896136863042953250568711404889178472304417135225911883945403695471808818
| 2025-04-16T16:30:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.409427
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1326017822724657603676085
|
1326017822724657603676085377212944550604509803414556763642110655111524539088667105967116411444755235408570785159749990465842612983623041398093827957939989
|
6079383101514432660293446789837974005326719785216234210673035049639992443175752731158182196325367338458054572030484339343428662863726863200670227925310051
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.8515766521,
1.0689576568,
-0.6188197165
],
[
3.3341713835,
1.139617056,
-0.7961572068
],
[
2.6208368614,
0.0065261456,
-0.0381816517
],
[
1.1691313217,
0.131429318,
-0.0514269964
],
[
-0.0264167413,
0.2513206892,
-0.0500531568
],
[
2.9560655987,
1.003881471,
-2.1596703456
],
[
3.1060349217,
2.1526487965,
-2.9518556675
],
[
2.3727308296,
1.9174711756,
-4.262835362
],
[
2.4637055951,
2.6436761689,
-5.2161707734
],
[
5.1230874578,
1.1792729554,
0.435626987
],
[
5.2340391352,
0.1087754648,
-0.9793668551
],
[
5.3522247217,
1.8667115947,
-1.1745438204
],
[
2.9627559578,
2.1040527245,
-0.4152522809
],
[
2.920899305,
-0.9465007696,
-0.4916124671
],
[
2.9830842979,
-0.0078541236,
0.9967661881
],
[
-1.0837602392,
0.3476448548,
-0.0526171725
],
[
2.6615559852,
3.0403746116,
-2.4684661566
],
[
4.1563387735,
2.3958272091,
-3.1731889283
],
[
1.7291056927,
1.0109370306,
-4.2529086374
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1389"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0325/MD_9328450006633505752470325.json
| null |
{"dipole-moment": 2.974, "electronic-spatial-extent": 1645.7361, "enthalpy": -422.509267, "heat-capacity": 37.04, "homo-energy": -0.25548, "homo-lumo-gap": 0.22815, "internal-energy-298K": -422.510211, "lumo-energy": -0.02733, "polarizability": 78.36, "zpve": 0.151639, "hash": "9328450006633505752470325409668991725342950248692366111886829768407103502673223183332603634852600911073804021172875339773494632654044161070376455882745947", "id": "MD_9328450006633505752470325"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3778569003063437632354765
|
3778569003063437632354765327838092095041151076631039791854931230864566160023797460028636623285255753849185688226321025374342451699775335645702220170095108
| 2025-04-16T19:01:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.139672
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4853929903514546249560777
|
4853929903514546249560777525281042131989837547348837410450414182360178011638214956547627619976951878224015735688436068435889877669024482760171597437404112
|
9654104109084030908485261647410156011610565585651463851449204772258920572034772003809961215788315999656429040504358718697045384679669206237947566710584545
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7222175503,
1.2512341975,
-0.4104092652
],
[
-0.2653817701,
0.0290272058,
0.1645402895
],
[
1.1684516076,
-0.0888733745,
0.0092838256
],
[
1.5382921453,
0.98476902,
-1.0269987702
],
[
0.5267831757,
2.0913248341,
-0.6880614794
],
[
0.9533921926,
2.9194569729,
0.386042027
],
[
0.8930943451,
2.4342312924,
1.7210918517
],
[
1.7387346965,
1.2276979292,
2.0685023407
],
[
1.8662634623,
0.1231546796,
1.3358519349
],
[
-1.2556877323,
1.0532718023,
-1.3519225761
],
[
-1.4198436884,
1.7403567743,
0.2782012492
],
[
1.3682257886,
-1.1009581705,
-0.3554568602
],
[
2.570231716,
1.3277875743,
-0.9506202762
],
[
1.3546557388,
0.6173579242,
-2.0424916892
],
[
0.3717534741,
2.7827605978,
-1.5203199216
],
[
1.2216217285,
3.286939691,
2.3224207916
],
[
-0.149375853,
2.228774652,
2.0144967068
],
[
2.2407054206,
1.2832854165,
3.0319109863
],
[
2.4925385325,
-0.6876563991,
1.6985141748
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0586"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1996/MD_1280201413489745034391996.json
| null |
{"dipole-moment": 0.6228, "electronic-spatial-extent": 935.3554, "enthalpy": -422.545993, "heat-capacity": 28.829, "homo-energy": -0.23496, "homo-lumo-gap": 0.23862, "internal-energy-298K": -422.546937, "lumo-energy": 0.00366, "polarizability": 74.95, "zpve": 0.159864, "hash": "12802014134897450343919964378632727925140204249075540555240463160579439727900460976430523496596053872510168586251383920668866402736914464853722141158579277", "id": "MD_1280201413489745034391996"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3800777766003019768057535
|
3800777766003019768057535639696975835499403955438340455756501335238890218445045711561843559064016273056798265407108311495282973389051482079763323744041755
| 2025-04-16T19:49:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.17297
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1104769568824358049643544
|
11047695688243580496435440099830752199407093542082333813947091655006703637326094447110028328554832375388958542784550235359870556464618705319736570793663579
|
8861804321326705523713550696718045948508014494469608407778157404399803530345307292315000666008262871466826319650052116956163743901026455315377376924474389
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.856806165,
1.0474540767,
-1.6184579244
],
[
-2.803446871,
-0.0157316248,
-1.3577046626
],
[
-2.5282606143,
-0.8420434849,
-2.1984028568
],
[
-2.0729487052,
0.0294087885,
-0.0151852592
],
[
-2.9955505967,
0.2794328971,
1.1802759937
],
[
-1.0786945019,
-1.1538275561,
0.2025212102
],
[
0.0252341131,
-0.1273507919,
0.4507344595
],
[
1.1178567009,
-0.1738425977,
0.9345157041
],
[
-0.8510183625,
1.032444281,
-0.0553559365
],
[
-3.5061463187,
2.041127549,
-1.3215572059
],
[
-4.1196820531,
1.0419565193,
-2.6766627361
],
[
-4.755072513,
0.8355314378,
-1.0279381089
],
[
-3.7403670535,
-0.5174576646,
1.2794161438
],
[
-2.4141606674,
0.3043856029,
2.1078948485
],
[
-3.5245177663,
1.2332808223,
1.0989277544
],
[
-1.2889758914,
-1.8572342061,
1.0118988905
],
[
-0.9214019119,
-1.7077507357,
-0.7286107958
],
[
-0.9063387726,
1.9175736565,
0.5839494445
],
[
-0.5676610495,
1.3399387006,
-1.0676371429
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1069"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4967/MD_1334143994082314554654967.json
| null |
{"dipole-moment": 3.7824, "electronic-spatial-extent": 1245.4094, "enthalpy": -422.577887, "heat-capacity": 35.175, "homo-energy": -0.24478, "homo-lumo-gap": 0.22239, "internal-energy-298K": -422.578832, "lumo-energy": -0.02239, "polarizability": 76.45, "zpve": 0.153357, "hash": "13341439940823145546549673445511748511024685538656493533815512383576898997528434107175806127024785622074299426927225858726647535278154111059944030397476618", "id": "MD_1334143994082314554654967"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9719236636665369581581839
|
9719236636665369581581839366728428454340227173755174222549779303960484291798488063424779780548595889787115234370941822381755999837486704285905771111919484
| 2025-04-16T20:45:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.316138
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8772503002782161833916736
|
8772503002782161833916736643026096419219612176203564000803687869323792189886085512881369315073784445947180321373288396976618748567041709879880746038126030
|
9290459804557827073970645249858508066566406019513736818233376975496922248231639678610965835125721810559939959558503850891203126475618967467528846254058423
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6507914148,
-0.4031134792,
-0.6357592071
],
[
0.9278134841,
0.1997826393,
0.7376138973
],
[
1.5174569361,
1.63420163,
0.7319973192
],
[
1.8275771629,
1.8876801058,
2.2267426444
],
[
2.6962991523,
0.6485623595,
2.4016776441
],
[
3.2990818547,
0.4305548957,
1.0215463373
],
[
2.8273309226,
1.4486725141,
0.1603947166
],
[
2.1354340044,
-0.4179134636,
1.4509321244
],
[
2.2872351169,
-1.782079219,
1.6402575372
],
[
0.4860053731,
-1.4817733634,
-0.5547809905
],
[
-0.2369465454,
0.0437267194,
-1.0950715906
],
[
1.5025783593,
-0.2399290635,
-1.3014105309
],
[
0.0287843785,
0.1651992909,
1.3656285371
],
[
0.9811574276,
2.4028871746,
0.1786146945
],
[
2.3754658166,
2.821677137,
2.3799893617
],
[
0.92638269,
1.8896441644,
2.8465773765
],
[
3.2319694892,
0.3923930075,
3.3058046761
],
[
4.2963383101,
0.0671394913,
0.8205082787
],
[
1.7133275421,
-2.0516073907,
2.3660780038
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3227"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7767/MD_3328559255029675850507767.json
| null |
{"dipole-moment": 2.4437, "electronic-spatial-extent": 947.019, "enthalpy": -422.552207, "heat-capacity": 30.659, "homo-energy": -0.22619, "homo-lumo-gap": 0.29879, "internal-energy-298K": -422.553152, "lumo-energy": 0.0726, "polarizability": 72.92, "zpve": 0.158394, "hash": "3328559255029675850507767866857861066193481846655233859475743872308868362713813795253635671571322787598895379191322770609539161100150316589451813857484958", "id": "MD_3328559255029675850507767"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9726422348719308585281497
|
9726422348719308585281497469246961254667916905191372407229603639207876231237661958125060392217003885041851016579779521815628367452688831891156150558476837
| 2025-04-17T17:45:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.917863
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8816268688108415322077929
|
8816268688108415322077929660888785825761667971819857451592281274297758014675222458565816663844756150029076329923556176017639409245265107495473797294638345
|
4133678100929263014107896635124810572250210456413932872985017006811385416865046660712663182507837957066329497862594738160220687408205610685167855463402140
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4366571258,
-0.0325077477,
0.0790195202
],
[
0.0266017281,
-0.0057363089,
0.1873360895
],
[
-0.4169562573,
0.7267806613,
1.2857193055
],
[
-1.8131959442,
1.2318516201,
1.1219366735
],
[
-0.6105386939,
2.2056119366,
1.0552592174
],
[
-1.1223309793,
2.8877807772,
2.3366193138
],
[
-0.6284913835,
2.3633270461,
3.6000259135
],
[
-1.813355129,
1.5388598998,
3.7675912601
],
[
-2.346046728,
1.9530039704,
2.3799048315
],
[
1.9008343739,
-0.4872066964,
0.966844419
],
[
1.6791949379,
-0.6380189795,
-0.7971850487
],
[
1.854841519,
0.9757048516,
-0.0510026932
],
[
-0.0339064919,
0.3764001658,
2.2434854996
],
[
-2.4222704408,
0.8558968413,
0.3094668521
],
[
-0.1692320971,
2.6973802096,
0.196763459
],
[
-1.1792669318,
3.978824251,
2.3271487327
],
[
-1.5696977036,
0.4820565204,
3.9256770339
],
[
-2.4252757093,
1.8976449968,
4.604297149
],
[
-3.366241595,
2.3252239244,
2.3048124915
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5445"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8614/MD_2577085045042827351758614.json
| null |
{"dipole-moment": 0.8203, "electronic-spatial-extent": 1197.7087, "enthalpy": -422.462373, "heat-capacity": 30.454, "homo-energy": -0.23932, "homo-lumo-gap": 0.30245, "internal-energy-298K": -422.463317, "lumo-energy": 0.06313, "polarizability": 74.91, "zpve": 0.15679, "hash": "2577085045042827351758614819379560672683266534188283980721751875272884565027132699392098191542033502721666878646624684624480695450465511507469059497786362", "id": "MD_2577085045042827351758614"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9727871276513787882051240
|
9727871276513787882051240194165399278147590481957412122115857066721484304726551998480122904301298840805534129364864272743910704557223880811137526777161483
| 2025-04-17T18:06:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.237715
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4777682942227298866725263
|
4777682942227298866725263041809307553379244690905713755190088410579198651016771331819329768522320283072080820657736363666900668292079690470102394389939033
|
12535274950629596832050509807068636894627584024196845494678204536369774302699283544463216874374308965968785333108261094356431331556699460611244247405379023
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2999357785,
-0.1984978256,
-1.3793571677
],
[
3.3795791395,
0.0917939227,
-0.4913184191
],
[
3.160872805,
0.9784513849,
0.5832620409
],
[
2.1998839305,
2.1179288886,
0.2323678857
],
[
0.8495990377,
1.514268056,
-0.0953270139
],
[
0.9312344778,
0.2456329418,
-0.904738203
],
[
0.5442609828,
0.181472469,
0.5550010231
],
[
1.4849662513,
-0.3879579004,
1.6053293188
],
[
2.7144021612,
0.3150004076,
1.746461438
],
[
2.510456174,
0.2756538343,
-2.3502619602
],
[
2.3128255632,
-1.2840260198,
-1.5429301682
],
[
4.1511490396,
1.3560047803,
0.8504314388
],
[
2.1431242542,
2.7936574036,
1.0914819986
],
[
2.5933025262,
2.6864545364,
-0.6188638775
],
[
0.0306448931,
2.2035342426,
-0.2749500927
],
[
0.1449306366,
0.0458452255,
-1.6273684139
],
[
-0.5009935427,
-0.0400702304,
0.7484485912
],
[
1.0029123496,
-0.3467561611,
2.5883395543
],
[
1.6918562216,
-1.4469792758,
1.3878590466
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0606"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8791/MD_1893284227865229406138791.json
| null |
{"dipole-moment": 2.4132, "electronic-spatial-extent": 878.1109, "enthalpy": -422.549918, "heat-capacity": 27.583, "homo-energy": -0.24615, "homo-lumo-gap": 0.31926, "internal-energy-298K": -422.550862, "lumo-energy": 0.07311, "polarizability": 73.13, "zpve": 0.161055, "hash": "1893284227865229406138791042263209477510571502970319792930179979435283368005588510669543887599637256554977632036177844861610977848904101470745747748684123", "id": "MD_1893284227865229406138791"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9731050201256201744850532
|
9731050201256201744850532093320050591520287115913799469830568353528752144512019793209435091859380262065461016980431286384730950434756048097424111639645016
| 2025-04-16T16:21:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.218031
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3592346055355127685483681
|
3592346055355127685483681487476937231002278595777076484908459368991343948120072560409279160270179594615253496428881103569425226119751792628010721167265356
|
12845755523605283913525906917982662848999494042539375194408315759864752034455281192482678923647175992457746807854923830407526754392690808085810960073603380
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1107075699,
-0.065458957,
-0.1646116738
],
[
1.6163856151,
0.0053612048,
-0.0062149256
],
[
2.1714638307,
-0.116453959,
1.392056584
],
[
2.1797361937,
1.2271744551,
0.6804743989
],
[
3.734882271,
1.2760180645,
0.7949566867
],
[
4.4344317195,
2.4482323767,
0.995080114
],
[
4.4288261099,
0.0975320312,
0.1690499995
],
[
3.7279555644,
-0.0676311145,
1.5044201811
],
[
4.3825359929,
-0.462219094,
2.6548370973
],
[
-0.4000797425,
0.3897840443,
0.6906064454
],
[
-0.214322811,
0.462179128,
-1.0676048799
],
[
-0.2278810518,
-1.1042832738,
-0.2409557969
],
[
2.1569935994,
-0.4373326788,
-0.8365402459
],
[
1.5598133585,
-0.4046381625,
2.2388483346
],
[
1.5663104497,
2.0939161452,
0.8999755162
],
[
4.1376312956,
2.8369977026,
1.8260561689
],
[
4.1297837927,
-0.3775414896,
-0.7601446766
],
[
5.5046826171,
0.1760466793,
0.3028642634
],
[
4.6508247751,
-1.3828625724,
2.5542397489
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2794"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1233/MD_6954760084265697684641233.json
| null |
{"dipole-moment": 1.5835, "electronic-spatial-extent": 1183.8777, "enthalpy": -422.472239, "heat-capacity": 34.938, "homo-energy": -0.20216, "homo-lumo-gap": 0.27, "internal-energy-298K": -422.473183, "lumo-energy": 0.06784, "polarizability": 75.69, "zpve": 0.154591, "hash": "6954760084265697684641233318589907283680275650185202335379387694211395030547231537042735940291596553683612557068547772618386192949584189658094466036474194", "id": "MD_6954760084265697684641233"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9731825319153272924811136
|
9731825319153272924811136645997305069318072088329045683969614717341327059755255455934556679092280555436476703065552934811379606055165650664407522924396207
| 2025-04-16T21:29:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.451787
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4594322320088061187745034
|
4594322320088061187745034779741981486832682042826473908459323918668047606154134051917263046001745259404921599954641977012429779452565781862718231547569504
|
9802808266596817359146344500240796820350512992036766798127615200232980796012026031786831568355665740971994287855433278176959874777896740661708184515771412
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2355689789,
0.8921357287,
-0.0418079871
],
[
-0.0921851536,
0.2098348689,
-0.0564362014
],
[
-0.396629073,
-1.069154684,
0.226267363
],
[
-1.9114803378,
-1.1719209077,
0.2020408626
],
[
-2.4313048613,
-0.442079221,
1.3454153893
],
[
-2.1309994471,
0.941316515,
1.0993656001
],
[
-1.4172456688,
0.9338168798,
-0.2794451037
],
[
-2.2501216632,
-0.2003150923,
-0.9536670251
],
[
-1.8691948924,
-0.5779565753,
-2.2470845346
],
[
1.2683993032,
1.6744318814,
0.7272515551
],
[
2.0479704559,
0.1881124004,
0.157885975
],
[
1.4369026766,
1.3904926062,
-0.998194595
],
[
0.2874405687,
-1.8479965308,
0.540037099
],
[
-2.3624854873,
-2.1623615993,
0.1955835799
],
[
-3.0649669997,
1.5162406237,
1.0655907642
],
[
-1.5024399189,
1.3396571087,
1.9051484401
],
[
-1.3770525047,
1.8978362272,
-0.7866996989
],
[
-3.3191585978,
0.0230922368,
-0.9965729228
],
[
-0.9361955678,
-0.8240841764,
-2.2010735698
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3354"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4205/MD_1254813688563963290974205.json
| null |
{"dipole-moment": 2.2214, "electronic-spatial-extent": 1014.1957, "enthalpy": -422.556479, "heat-capacity": 31.091, "homo-energy": -0.23129, "homo-lumo-gap": 0.23428, "internal-energy-298K": -422.557423, "lumo-energy": 0.00299, "polarizability": 75.55, "zpve": 0.158342, "hash": "12548136885639632909742057297886467178186392086555838281447009567752200346887899167517685198258260349413292492137114358603242574094763087879636425008748132", "id": "MD_1254813688563963290974205"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9729398487482225999596951
|
9729398487482225999596951132419999281223641999773244054587174072550898483486920481821422699006239161989894819625104629079463525201105924453398093494944504
| 2025-04-16T17:12:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.692788
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1076162167136270239260597
|
107616216713627023926059724587524004092820241623972236597506007305803884361579297286570040377472056532711452836175586474802800234848522746669198121061988
|
9985127393869653887572412436408725091046754291824751968889041131127685118800530530297214200419643235986992854610042669365658181980756560555059648028428363
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0550360409,
-0.1860831456,
0.1615068825
],
[
1.4471933839,
-0.0704752792,
-0.0366109036
],
[
2.1573576527,
-0.7168503056,
1.0090695309
],
[
2.0401860777,
-0.2162852339,
-1.4618372464
],
[
1.6513474152,
1.256265157,
-1.8525849324
],
[
3.0805792567,
1.5743257673,
-2.3376221984
],
[
3.2937720054,
0.6561479022,
-1.1178841705
],
[
2.0686161176,
1.3007961968,
-0.3521585993
],
[
2.0524439668,
2.4469234717,
0.4152231623
],
[
-0.3429955453,
0.2328199059,
1.1306605746
],
[
-0.6100589236,
0.3391038909,
-0.6201661609
],
[
-0.3707205594,
-1.2371653522,
0.14083323
],
[
1.8015141176,
-1.6049710005,
1.1154263918
],
[
2.0260328451,
-1.0746494372,
-2.1315751243
],
[
0.695470431,
1.5822009849,
-2.2632833108
],
[
3.3680512169,
1.1714408623,
-3.3136982858
],
[
3.4096094077,
2.6121548018,
-2.2355176757
],
[
4.2176188929,
0.2945889498,
-0.6699706127
],
[
2.4780826922,
2.2416818636,
1.2557389787
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7242/MD_2310849090916701286147242.json
| null |
{"dipole-moment": 1.7838, "electronic-spatial-extent": 1004.7808, "enthalpy": -422.490791, "heat-capacity": 33.557, "homo-energy": -0.25, "homo-lumo-gap": 0.31897, "internal-energy-298K": -422.491736, "lumo-energy": 0.06897, "polarizability": 75.27, "zpve": 0.155373, "hash": "2310849090916701286147242942753956486952350582081789388434507079242801581991635873395810466185367634724235167177489784125717550819498585910706106789220223", "id": "MD_2310849090916701286147242"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9730213480070850406955863
|
9730213480070850406955863031785663931450956457585976236863908977966187350450645490971442063794245154812858788754473244163755376429710426001386453581800080
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.871305
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5487314845081383105002161
|
5487314845081383105002161108877041512301758475733544462598744998344542342210472261400245685288962260495770356504183985082868066626567049905067400863559580
|
9144715226228423752264007427562243741897773886258416316356059634676577017033429562175588288966713289982090233167712119276202810606987135355179181932295950
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3477985214,
0.6022615211,
-0.4205161874
],
[
-0.0844211958,
0.2638215417,
-0.1071078364
],
[
-1.1258048526,
1.119519102,
-0.0415182176
],
[
-2.5083268072,
0.6344117422,
0.3370368275
],
[
-2.4355188506,
-0.7330596543,
1.0042515065
],
[
-1.6412717366,
-1.6207858265,
0.2296334374
],
[
-0.3004217723,
-1.2087839538,
0.1663033804
],
[
-1.0075860982,
2.5591780898,
-0.3283783086
],
[
-1.9397540025,
3.3323938544,
-0.2513288002
],
[
2.0097921085,
0.1611653912,
0.3351053278
],
[
1.641178569,
0.1628052212,
-1.3822641232
],
[
1.5549851988,
1.6703957706,
-0.4594938373
],
[
-2.979207964,
1.3690367508,
0.9982207623
],
[
-3.1412226933,
0.5836026668,
-0.5576535582
],
[
-2.0184215573,
-0.6410737011,
2.0209898273
],
[
-3.4222133505,
-1.1961102736,
1.0842787485
],
[
0.2370258485,
-1.4639644758,
1.1011841585
],
[
0.1698138603,
-1.799867147,
-0.6300579947
],
[
-0.0076422853,
2.92441092,
-0.6358056425
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2516"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8821/MD_7828417954512680977468821.json
| null |
{"dipole-moment": 3.0581, "electronic-spatial-extent": 1251.3223, "enthalpy": -422.568862, "heat-capacity": 32.467, "homo-energy": -0.24555, "homo-lumo-gap": 0.19205, "internal-energy-298K": -422.569807, "lumo-energy": -0.0535, "polarizability": 81.64, "zpve": 0.156713, "hash": "7828417954512680977468821305704334731333060406866369150551277292924423015988774582880852993692988232511352249289539149794565912234902753786706839224039520", "id": "MD_7828417954512680977468821"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9732091580767426044962376
|
973209158076742604496237615507014007577345410511053470303291441884306001781396498742772724549497477746058322922165718298099044635126397673049574986984035
| 2025-04-16T16:48:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.752273
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9109571255354531758077954
|
910957125535453175807795451785051987619192261646104374597499133625850389561327188242090780968935982495156957738862815004784360528948476294151442902692836
|
7795236183416726428674986937706833636449306242195296143238181130029553596702471842012665952461640353743440980141671840645415973736389636321533314654880358
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0028352996,
-1.2535337584,
-2.2127754016
],
[
-0.6633799218,
-0.9554621471,
-1.0435652509
],
[
-2.1603748927,
-1.0676245064,
-0.9585399627
],
[
-1.2968114135,
-1.7761648953,
0.0562838095
],
[
-0.8680899642,
-0.8536741192,
1.0640827165
],
[
-0.1520333543,
-0.0567022977,
0.087435616
],
[
-0.3088443506,
1.4751533743,
0.0568367935
],
[
1.208701776,
1.5706919907,
-0.2712679514
],
[
1.3737216229,
0.1178560357,
0.2546136905
],
[
0.8476678761,
-1.6590189285,
-1.9868138674
],
[
-2.7812809612,
-0.229158974,
-0.6536572871
],
[
-2.581351056,
-1.7122526303,
-1.7245887341
],
[
-1.3331527115,
-2.8303545018,
0.301975394
],
[
-1.0261168577,
1.8920417819,
-0.6545712106
],
[
-0.5330102742,
1.8555766035,
1.0573744847
],
[
1.3888633543,
1.6363814664,
-1.3468022305
],
[
1.7823889197,
2.3505762728,
0.2319489825
],
[
2.0380021877,
-0.5615675493,
-0.2884313737
],
[
1.6351727016,
0.0890952827,
1.3156890629
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2049"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5071/MD_5312699530347028505285071.json
| null |
{"dipole-moment": 1.2245, "electronic-spatial-extent": 1069.1644, "enthalpy": -422.493179, "heat-capacity": 32.012, "homo-energy": -0.22371, "homo-lumo-gap": 0.28193, "internal-energy-298K": -422.494123, "lumo-energy": 0.05822, "polarizability": 74.84, "zpve": 0.156182, "hash": "5312699530347028505285071725512218854093650425385770046461974150751142330435863352299490725233088760173488590087159983565238514085343701751961739444842789", "id": "MD_5312699530347028505285071"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9746269707746648698063807
|
9746269707746648698063807286767191148895097146373503032751061597225722083310342411549347250393493325282966991462084814208857964999288076013097293550873489
| 2025-04-16T19:56:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.940857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1630980502701592333205513
|
1630980502701592333205513447868776065143312454405365967022077960582537875777312249583267121516546193889460487736942012566158876510600117863600494483726611
|
6390826199607524033573474205008107521965206470482129168732713148270627096507299119544185628873745121721416230638220014435372089032034346589029888541976276
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.8951738379,
-1.535244418,
1.719155134
],
[
-2.798428625,
-0.6851110327,
1.4782535836
],
[
-3.0641571291,
0.8338171494,
1.2819345485
],
[
-2.2000479077,
0.7985179656,
-0.0091410908
],
[
-0.7112092085,
1.1483654943,
0.1471931348
],
[
0.0668045738,
-0.1784713702,
0.2210373845
],
[
1.2213431587,
-0.2886395577,
0.5405782602
],
[
-0.8692558891,
-1.3272793282,
-0.1799389459
],
[
-2.2729628602,
-0.7756690582,
0.0239533001
],
[
-4.1704793518,
-1.4254305545,
2.6350410112
],
[
-1.9924230373,
-0.8667296491,
2.2062681999
],
[
-4.1200051298,
1.003439615,
1.0543851128
],
[
-2.7536839593,
1.5146141622,
2.0800619121
],
[
-2.644327347,
1.2893357595,
-0.8756145504
],
[
-0.32635355,
1.7087979244,
-0.712733443
],
[
-0.4828596484,
1.7510025313,
1.0318288569
],
[
-0.6769730313,
-1.5545080627,
-1.2375323276
],
[
-0.6392254009,
-2.2307654247,
0.3909887428
],
[
-3.0327525193,
-1.2081570261,
-0.6281012837
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4110"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6794/MD_1107596780206317470056794.json
| null |
{"dipole-moment": 2.5316, "electronic-spatial-extent": 1178.7054, "enthalpy": -422.572175, "heat-capacity": 31.528, "homo-energy": -0.23754, "homo-lumo-gap": 0.22144, "internal-energy-298K": -422.573119, "lumo-energy": -0.0161, "polarizability": 74.59, "zpve": 0.157201, "hash": "11075967802063174700567948599880968471625933335080580316106970410851059747008453895895321946990667468649897218653845301042779159524313176858986433300799706", "id": "MD_1107596780206317470056794"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9732156230773400970296567
|
9732156230773400970296567284236407890794835672081111384292306727855551583753986959574006315418953887496588295596394106152899836097287490372747622950484516
| 2025-04-16T15:44:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.414135
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1051799174258170504560846
|
10517991742581705045608464831194068001562759595310451670457206797068969987222881592685496800552247739999482090866053518218287895741834125608323494555923593
|
2547782722255538440079534484020837215596690666541596991007774206881398903290500443812353175731259987705915772794704056294183215667822402673863866533997089
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.317860081,
-0.0496474346,
1.5969418084
],
[
-1.27850733,
1.2097568923,
0.8726655684
],
[
-0.3369605787,
0.6779406378,
-0.0597801187
],
[
-0.428022122,
1.0393645976,
-1.5226356671
],
[
0.9900685437,
0.6878518235,
-2.0030016456
],
[
1.8724230556,
0.9795777444,
-0.9137945427
],
[
1.1739823494,
0.8112910489,
0.3044509998
],
[
1.1481717417,
-0.6343855693,
0.902480312
],
[
-0.3667678676,
-0.7356778916,
0.5918874986
],
[
-0.9388545817,
0.0523090671,
2.621737765
],
[
-2.3371292317,
-0.4502438114,
1.6281848445
],
[
-1.2084937813,
0.5021684408,
-2.0672637195
],
[
-0.6176554439,
2.1153700365,
-1.609299128
],
[
1.0507102825,
-0.3779175494,
-2.274496134
],
[
1.320880687,
1.2739924944,
-2.864058105
],
[
1.4563418211,
1.6128663023,
0.9917723479
],
[
1.7604980908,
-1.3240037149,
0.3163718787
],
[
1.430203816,
-0.7212176725,
1.9554814336
],
[
-0.7425626299,
-1.6299891718,
0.0946833437
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0539"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3026/MD_2905672415846609408483026.json
| null |
{"dipole-moment": 1.837, "electronic-spatial-extent": 990.5864, "enthalpy": -422.51914, "heat-capacity": 28.615, "homo-energy": -0.23474, "homo-lumo-gap": 0.30006, "internal-energy-298K": -422.520085, "lumo-energy": 0.06532, "polarizability": 73.85, "zpve": 0.158907, "hash": "2905672415846609408483026582303123051205420008002033695306366391140099668626643068681394386111813406648809085900235589920820753249212507885389549036854320", "id": "MD_2905672415846609408483026"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9735758087474620688943104
|
9735758087474620688943104710825169558691790325373874358204029917079298885042686918443435511596588529919395910714597647240199687932459004485277995222105125
| 2025-04-17T18:06:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.806632
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1162481812447328301885430
|
11624818124473283018854309624597189730508592145135117513464738525212017084121018216493100032409493234959496212341416337925438008375399812555654283891139071
|
2113887434042718941305753182652897134802376104481439533171607592971848851426407563166315267323591492660853840018421247574727786520639718615060729999266418
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.552964121,
0.6992937128,
0.3324608344
],
[
-1.9037620719,
0.3269518848,
0.4035066636
],
[
-2.9507240565,
1.1836516481,
1.1869218049
],
[
-3.7405500876,
-0.1447509938,
1.3621703067
],
[
-2.3760306579,
-0.8814662119,
1.2774857161
],
[
-1.6584464469,
-0.7953831427,
2.6204964071
],
[
-2.4553931775,
-0.5329279258,
3.7797378124
],
[
-1.6533747528,
0.5350227311,
3.2643185708
],
[
-2.3644160722,
1.6635442296,
2.526773526
],
[
-0.1968042651,
0.7297515005,
1.226135164
],
[
-2.2289036067,
0.192512024,
-0.6311212788
],
[
-3.4313282171,
2.0074424586,
0.6542747079
],
[
-4.3117683286,
-0.2785099715,
2.2792317531
],
[
-4.3644612567,
-0.3641485538,
0.4929130828
],
[
-2.3382550301,
-1.8865499188,
0.8530863027
],
[
-0.8351617369,
-1.4866316273,
2.7929654446
],
[
-0.8344856476,
0.819712901,
3.9250541332
],
[
-3.1473205905,
2.0924683063,
3.1632210406
],
[
-1.6369787564,
2.4634887989,
2.3397909379
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3084"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9660/MD_1181418729942236672859660.json
| null |
{"dipole-moment": 0.4937, "electronic-spatial-extent": 930.7034, "enthalpy": -422.534293, "heat-capacity": 29.395, "homo-energy": -0.25424, "homo-lumo-gap": 0.3225, "internal-energy-298K": -422.535237, "lumo-energy": 0.06826, "polarizability": 72.64, "zpve": 0.159653, "hash": "1181418729942236672859660984485359005791048984363554882823512388768668926475132571241585633788867131078183387756004104242029085343772660081331984947447775", "id": "MD_1181418729942236672859660"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9733456222840238106192246
|
9733456222840238106192246197216755724351150522810933597017279170784585239886257642433941056494436514332462228426316308297477738633177504800876330560329850
| 2025-04-16T16:07:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.214332
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1018384778552297422217490
|
10183847785522974222174909071620567042642378094149507637791721005099955842156407826432893691250548212216710962238054578474898817690313970434982843492124622
|
11293658829034793675980444138472439023691704780988055406546143129243636306158321928567372908112650608095850344254907523284017828449542637059210591350819714
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0644143882,
-1.3602203027,
-1.4528407684
],
[
0.1802730034,
-0.2338954065,
-0.6200825999
],
[
-0.5683714108,
0.9485883327,
-1.2209119173
],
[
-2.092269578,
0.7089015193,
-1.3265634286
],
[
-2.8321490501,
1.945370029,
-1.7584775239
],
[
-2.3376823888,
3.1760251017,
-1.6374661375
],
[
-0.9967967077,
3.47452479,
-1.0172051221
],
[
-0.2971920864,
2.2386244978,
-0.4631934143
],
[
0.423905181,
2.2912406082,
0.5076379917
],
[
0.385944722,
-2.1181978412,
-1.0698641751
],
[
-0.1711921954,
-0.4066372875,
0.4080998142
],
[
1.2515368182,
0.0009518058,
-0.5596834139
],
[
-0.2034857462,
1.1073923679,
-2.2470422885
],
[
-2.2685323686,
-0.1153901074,
-2.023531389
],
[
-2.4763744929,
0.3612401272,
-0.355363207
],
[
-3.8216484512,
1.8044234828,
-2.1860045638
],
[
-2.9162063357,
4.0328313631,
-1.9734877545
],
[
-0.3251006126,
3.9320428293,
-1.7608859895
],
[
-1.077764852,
4.2069093804,
-0.2059998827
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5815"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0210/MD_7690315449555772887370210.json
| null |
{"dipole-moment": 1.3584, "electronic-spatial-extent": 1245.1137, "enthalpy": -422.581326, "heat-capacity": 32.801, "homo-energy": -0.23777, "homo-lumo-gap": 0.22460000000000002, "internal-energy-298K": -422.58227, "lumo-energy": -0.01317, "polarizability": 76.81, "zpve": 0.157016, "hash": "7690315449555772887370210138797962260678307450091887497990474984042431423676136313693599644179397796442913876194715988128956425507909993903018538269030170", "id": "MD_7690315449555772887370210"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9733930789685945269299099
|
9733930789685945269299099730318104417356418980315965794644920387739678350699363304721728055353011683056061141484807780238655290206045868530160951974047344
| 2025-04-16T16:57:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.010155
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2313756077272556835724212
|
2313756077272556835724212395488837561788139201791172846630951208212146534257127063119133240308626679721550278850657970118950528456106851951015661107062564
|
726689385180631559755440387148064808471219319485988814906550514805971713341626813847720796446327365491058918894238062370905589084529557210417739296823928
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1984706566,
0.1139899452,
0.788715404
],
[
-0.8510369747,
-1.3054746036,
1.2433886371
],
[
0.6203068395,
-1.6666149707,
1.1268776035
],
[
1.2460461265,
-1.2746740549,
-0.1377810152
],
[
2.3441225842,
-0.7011478651,
0.5771447207
],
[
1.9021658095,
0.4789820512,
1.3882140534
],
[
0.7808032175,
1.4299435888,
0.9714215016
],
[
-0.4986277996,
1.1215230481,
1.4934777995
],
[
1.6958476578,
-0.9251413609,
1.9238012605
],
[
-1.0143267736,
0.208185109,
-0.2907741541
],
[
-2.2641541287,
0.2969311716,
0.9648818687
],
[
-1.1452543278,
-1.4417042985,
2.2916755859
],
[
-1.4492682208,
-2.010374547,
0.6503406565
],
[
0.7515892013,
-2.7492271777,
1.252530778
],
[
3.3428514303,
-0.8793658099,
0.1951167871
],
[
2.7366284737,
0.9618440564,
1.8931352259
],
[
1.0146833429,
2.4315297741,
1.3454378952
],
[
0.732076958,
1.4852881383,
-0.1259200987
],
[
2.1108829105,
-1.2609550047,
2.8644402602
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0149"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0386/MD_2307616295682180802770386.json
| null |
{"dipole-moment": 1.2121, "electronic-spatial-extent": 954.8412, "enthalpy": -422.504942, "heat-capacity": 28.354, "homo-energy": -0.22964, "homo-lumo-gap": 0.30745, "internal-energy-298K": -422.505886, "lumo-energy": 0.07781, "polarizability": 73.87, "zpve": 0.159758, "hash": "2307616295682180802770386081354372265817692348582179188504049145437352108720335781839570525979313515319057561412498522612099094549888580599360365098476717", "id": "MD_2307616295682180802770386"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9737101560906721063215454
|
9737101560906721063215454714385510254867150617495773754368655941821947792251654156326100683269543477280530636748005012213435294484499246249142716463885848
| 2025-04-16T19:57:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.9136
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1214553839248730385265793
|
12145538392487303852657937825430134541345694002853294166083154697903592268579571605997410977922778220725994179139367724582981697219644970921798258525105069
|
3527553793807005730737918289421080672966138137072962252195542293753994466657209640277411662254321838059777403070811545540577130627780161549666255117194407
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6719838591,
3.2019472844,
2.7761738952
],
[
-2.0557205978,
2.5901381161,
1.4562931869
],
[
-3.1583437121,
1.512053757,
1.175823843
],
[
-2.5192086458,
1.8065380511,
-0.2136749666
],
[
-2.5704158328,
3.3129532659,
0.1689226522
],
[
-1.1419951169,
1.7988426632,
0.488974902
],
[
-0.6420908379,
0.5629516648,
1.0219430928
],
[
0.0470693758,
-0.2108917705,
0.1710034101
],
[
0.2569926176,
0.0206530165,
-0.9875398263
],
[
-1.3026698227,
2.4369821174,
3.4671875435
],
[
-0.8830218872,
3.9513501565,
2.6491621052
],
[
-2.5308041926,
3.6938285787,
3.2447118112
],
[
-2.9940632427,
0.5205496995,
1.5984757741
],
[
-4.1922081991,
1.8412651247,
1.3093837357
],
[
-2.7639355981,
1.3587986019,
-1.1749980248
],
[
-1.870941735,
3.9834810176,
-0.3394371688
],
[
-3.5677596042,
3.7520288068,
0.2396006104
],
[
-0.3264505607,
2.3321045542,
-0.0033704303
],
[
0.3982975914,
-1.1037394559,
0.7121687944
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1812"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5912/MD_4574792259102462211445912.json
| null |
{"dipole-moment": 2.1765, "electronic-spatial-extent": 1207.0486, "enthalpy": -422.534082, "heat-capacity": 31.538, "homo-energy": -0.27732, "homo-lumo-gap": 0.28642, "internal-energy-298K": -422.535026, "lumo-energy": 0.0091, "polarizability": 77.0, "zpve": 0.156615, "hash": "4574792259102462211445912018402072530055556079795486243864767936399399196897592198562824211756193984009774043688551761983407125158501017634850212750335572", "id": "MD_4574792259102462211445912"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9747133922517756723563446
|
9747133922517756723563446750401428091818786845402268747844766752126234677493932148401018542700658138631507221028444743224687282754048573042870630200842734
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.613622
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6218582157856439620988841
|
6218582157856439620988841387402618811897863339967989289911899430370763272245327416497540284455679412010220739277431734715049015745235669981200021743640104
|
46999264917177686493639261378084880846197241687903967516675752225077683954303725230820727053159546194555360573927275022262569846713726416499800714168711
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0807093017,
0.454338744,
-0.3148586924
],
[
1.5420868816,
0.1151294039,
-0.1776419363
],
[
2.2052650776,
-0.6800048728,
-1.3081483105
],
[
3.7026608461,
-0.7186446865,
-0.9003827422
],
[
3.8224975902,
0.3691480926,
0.1699696779
],
[
5.0291564549,
1.0391133323,
0.3587285679
],
[
2.8784632596,
0.2653450492,
1.3583249299
],
[
1.8102256603,
-0.6326726622,
1.075942491
],
[
2.5641095502,
1.2042012317,
0.2331552508
],
[
-0.2698234255,
1.0149577129,
0.5554856738
],
[
-0.0912126732,
1.0566117355,
-1.2132412954
],
[
-0.5138709174,
-0.4614803646,
-0.3956635193
],
[
1.7610594349,
-1.6749243115,
-1.4033045389
],
[
2.0684002113,
-0.1538777117,
-2.2598440106
],
[
3.9904356999,
-1.7019074239,
-0.51424922
],
[
4.3663460682,
-0.4798292739,
-1.736065473
],
[
5.6232671951,
0.4546098887,
0.8423908404
],
[
3.169310823,
0.4335036063,
2.3897577976
],
[
2.4909468712,
2.2808976899,
0.1672517791
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2421"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4353/MD_9596726110285072682424353.json
| null |
{"dipole-moment": 0.5389, "electronic-spatial-extent": 1020.5967, "enthalpy": -422.525594, "heat-capacity": 32.117, "homo-energy": -0.2153, "homo-lumo-gap": 0.28548, "internal-energy-298K": -422.526538, "lumo-energy": 0.07018, "polarizability": 73.86, "zpve": 0.156642, "hash": "9596726110285072682424353415853757242840552814635573886821526465628191629752558952120523877269147608614816042366896969920596330898823586338326804862096068", "id": "MD_9596726110285072682424353"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9750846260777760062852573
|
9750846260777760062852573349765333248889090657336566007195011209303889394166430834850424032302263913993967558878539115286057165955006798257062902002201348
| 2025-04-17T17:35:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.908421
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3960867151024558041214463
|
3960867151024558041214463444966530746871673617569491350212246020491302226595962115558735936321271550876004525527727927089901836520065323518984348444473317
|
28900519224408836292747750656206010222997595254718406023797935293072866891933071632547914039128852886174784404476380322412991440841180317553142173083621
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1336196695,
-0.7557898267,
-0.8395462687
],
[
0.2580339426,
0.5247317955,
-0.3747493277
],
[
-0.3347109962,
0.8714909173,
1.0041739084
],
[
-1.8862068016,
0.9257256475,
0.9891343274
],
[
-2.2496182718,
2.4311467779,
0.8890360314
],
[
-0.9930031,
3.1212049423,
1.3392228853
],
[
0.0477792326,
2.2793012291,
1.4299778798
],
[
1.4019676787,
2.6747824042,
1.8551669328
],
[
1.7319910982,
3.7994775202,
2.1610683472
],
[
0.2308885214,
-1.414287194,
-0.2391240392
],
[
1.3551076197,
0.6232345782,
-0.3479365616
],
[
-0.1096631442,
1.2372311022,
-1.1215732749
],
[
0.0310160303,
0.1204302905,
1.7190294956
],
[
-2.2969852157,
0.3233404934,
0.1762233927
],
[
-2.2788154325,
0.5195323349,
1.9258998998
],
[
-2.5045973665,
2.7371835663,
-0.1356786806
],
[
-3.1164718179,
2.7005841038,
1.5028598351
],
[
-0.9264593987,
4.1819184142,
1.5545102004
],
[
2.1402195411,
1.8409959631,
1.8944183168
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5846"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7074/MD_1081467332856272709027074.json
| null |
{"dipole-moment": 2.4449, "electronic-spatial-extent": 1335.2259, "enthalpy": -422.569354, "heat-capacity": 32.929, "homo-energy": -0.24979, "homo-lumo-gap": 0.18882000000000002, "internal-energy-298K": -422.570298, "lumo-energy": -0.06097, "polarizability": 79.5, "zpve": 0.156591, "hash": "10814673328562727090270749382352695933231050794564144019284043473399463255574275255283924006815193472542012466513724206990368199972432354141847304399856445", "id": "MD_1081467332856272709027074"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9755536299962134299364859
|
9755536299962134299364859579247870806277729787077933238707937568817883810705516325526550986499245426859969317893231362862475310639795284203538883212105769
| 2025-04-16T17:48:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.038138
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9235925552762645278843796
|
9235925552762645278843796825714947089686696084532005613488569506439185934820759482039715762766505477255617551738959150843086204921216971953039375946735459
|
13026384035737721965607609981096624736772806091100353344133228079045425392469359521077159930568523416650966634178034569461509804125574302589699044332947681
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5329324889,
2.3622391264,
-0.6446949594
],
[
-1.7593114227,
1.9869772792,
0.6272293925
],
[
-1.6556376511,
3.1954219148,
1.5827878915
],
[
-1.0598755654,
2.8667777304,
2.8203070634
],
[
-0.3887532307,
1.4381373569,
0.3307173783
],
[
0.2130119407,
0.3743101976,
0.9349461344
],
[
1.4682756018,
0.1767645373,
0.4483362798
],
[
1.6802031083,
1.140833721,
-0.4840993631
],
[
0.5912876825,
1.9418899041,
-0.6003954889
],
[
-2.6227070544,
1.5059259325,
-1.318718648
],
[
-3.5412766047,
2.708480957,
-0.396312656
],
[
-2.0321185047,
3.1675901515,
-1.1926627041
],
[
-2.3203410187,
1.2140657779,
1.1669561308
],
[
-1.1145995234,
4.0125526023,
1.0759484118
],
[
-2.6608304522,
3.5628602205,
1.8160179275
],
[
-0.2097457338,
2.4553076562,
2.6228762969
],
[
-0.1191749355,
-0.330085901,
1.6802563607
],
[
2.6426969363,
1.1197505007,
-0.9682383395
],
[
0.4880901066,
2.7830531348,
-1.2679578086
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0019"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1622/MD_7534970749993315235111622.json
| null |
{"dipole-moment": 1.733, "electronic-spatial-extent": 1262.7114, "enthalpy": -422.57416, "heat-capacity": 33.094, "homo-energy": -0.2295, "homo-lumo-gap": 0.24100000000000002, "internal-energy-298K": -422.575104, "lumo-energy": 0.0115, "polarizability": 77.03, "zpve": 0.157129, "hash": "7534970749993315235111622576259257842552861352512101770602701985560228535949287869582764213593073366690103112873262232045162755787215184599571263415115373", "id": "MD_7534970749993315235111622"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9752243850332120144971557
|
9752243850332120144971557838243333154354189771868081927959730762992592486520134482647528293642953727630498220667520485184025109700126249366695239489934628
| 2025-04-16T21:13:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.885491
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1537251417525840144453130
|
1537251417525840144453130092924770373921706796857689044679167768463071043360114844864453778169722439662737432739434974734771360251916477230797190756220561
|
4011620672741010137630131746859584411942675728097019715791844589601096587506816023724568717405264235878018103034338789074783230420109612828051743517400422
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0007772233,
1.4729806051,
0.1497648469
],
[
0.0278843206,
0.0519969762,
0.0006535487
],
[
-1.3972510839,
-0.5202947874,
-0.136082233
],
[
-2.0635673186,
-0.6224555777,
1.1243250909
],
[
-1.3900475809,
-1.5885700759,
1.8947667765
],
[
-1.4147976939,
-1.5015149298,
3.4462374081
],
[
0.1254602557,
-1.8143477536,
3.4341943886
],
[
0.0967657906,
-1.3643618866,
1.9879595614
],
[
0.7666824487,
-0.5618993597,
1.1721215629
],
[
-0.470507005,
1.6462356373,
0.9734882056
],
[
0.556697172,
-0.1184236474,
-0.9446767682
],
[
-1.9911489352,
0.1579477218,
-0.7526454606
],
[
-1.3644183964,
-1.5076430306,
-0.6250996142
],
[
-1.6578126061,
-2.6043663711,
1.5557881744
],
[
-1.6076822573,
-0.4753586674,
3.7653147727
],
[
-2.073143076,
-2.1899254162,
3.9790282042
],
[
0.7662032537,
-1.2611355581,
4.1238200433
],
[
0.3212791669,
-2.8850708163,
3.5535948144
],
[
1.7726008219,
-0.2024062825,
1.3714346873
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4523"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1212/MD_1231298728325339200841212.json
| null |
{"dipole-moment": 1.9372, "electronic-spatial-extent": 1111.6834, "enthalpy": -422.535354, "heat-capacity": 30.75, "homo-energy": -0.24124, "homo-lumo-gap": 0.24838000000000002, "internal-energy-298K": -422.536298, "lumo-energy": 0.00714, "polarizability": 78.43, "zpve": 0.158586, "hash": "12312987283253392008412128179702360427316278511129077732949399136326393915858274042761814149706565485014696531347327718394865676634898871447655301492605668", "id": "MD_1231298728325339200841212"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9752602463654128008987962
|
9752602463654128008987962738551212369265102730014151206909372360587020921729310951619810217461254782262772591817149477766766114765651111993704850108322564
| 2025-04-16T16:47:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.092161
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4557031341161282478486221
|
4557031341161282478486221945237749951015153048361593312230603774723667031493074472149653889602901777977840677850082298638518036516311672890018560938571742
|
6770900645271099575741846556107679004249673859084015531600865763841087631438466273585761133707907204293725555669959049131934040709670989523562100825235337
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0667290486,
0.2128439595,
-0.5532729128
],
[
0.8296292251,
0.300842327,
0.8496003201
],
[
-0.6201411024,
0.5526629388,
1.1709818896
],
[
-1.0044686542,
1.6365256669,
1.8645173137
],
[
-2.3555437487,
1.9901813653,
2.2849229878
],
[
-3.5290989558,
1.4808754145,
1.8811894632
],
[
-3.7996172911,
0.4700328928,
0.8045440831
],
[
-2.7184002599,
0.1195152238,
-0.0221411235
],
[
-1.6058862794,
-0.464201333,
0.6434974088
],
[
0.7196064509,
1.0189215737,
-0.9510390058
],
[
1.1531354275,
-0.6697918254,
1.2477550873
],
[
1.458258264,
1.0716319709,
1.3198444501
],
[
-0.2254754413,
2.3182670793,
2.2025725163
],
[
-2.3985458585,
2.7631276601,
3.0495257315
],
[
-4.4347856764,
1.8513628328,
2.3595769059
],
[
-4.2594074479,
-0.4271220732,
1.2610436346
],
[
-4.5569934018,
0.8801746281,
0.122624516
],
[
-1.9507458466,
-1.1159601329,
1.4629174697
],
[
-1.107368342,
-1.0929746491,
-0.0993315458
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5366"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6399/MD_1017532953151825745986399.json
| null |
{"dipole-moment": 1.9679, "electronic-spatial-extent": 1281.8213, "enthalpy": -422.54038, "heat-capacity": 32.207, "homo-energy": -0.21982, "homo-lumo-gap": 0.18649, "internal-energy-298K": -422.541324, "lumo-energy": -0.03333, "polarizability": 83.43, "zpve": 0.157839, "hash": "10175329531518257459863994984586181282232768494734425544690037688060074238412079139962669262563368720846299926536444144450524088958743412261426263228938475", "id": "MD_1017532953151825745986399"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9753588184472220151468137
|
9753588184472220151468137189479034427611540385271995957458048460397814093210650911379101082134459576486383545825951280320746736418123087243663684720830517
| 2025-04-16T15:45:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.272418
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1264939131189520303017217
|
12649391311895203030172179030988924875792395081543186439722125696600516396279352339618287204401892799569278119432971358178438221468174629927007497767807512
|
10246612945571159959177117580934764872553411862728228347515454526751254296629615994488783514021565421040417815523467209569000925414620172746966189152065901
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.8564612309,
0.3323715709,
0.0583943061
],
[
0.4307844859,
0.3785084958,
0.0566752888
],
[
-0.0905109341,
1.0265785652,
-1.2224840868
],
[
-0.1086633806,
0.2219140952,
-2.5835862135
],
[
-0.6389424843,
1.3078921476,
-3.5197362062
],
[
-1.6390753101,
1.8613061956,
-2.8193974609
],
[
-1.6395534162,
1.0700531514,
-1.5145835861
],
[
-1.4901106893,
-0.3813453613,
-2.1474001471
],
[
-1.3827973782,
-1.4910761109,
-1.2914416179
],
[
2.1212258104,
-0.335550697,
-0.5814942552
],
[
-0.0015285982,
-0.6088612719,
0.2306030422
],
[
0.1591453454,
1.020121096,
0.9040449191
],
[
0.3963606666,
2.0012100069,
-1.3175573786
],
[
0.7128343705,
-0.4125661277,
-2.9182345975
],
[
-0.2839077715,
1.5248909946,
-4.5170552117
],
[
-2.3257574191,
2.6491991041,
-3.0951126502
],
[
-2.3803459327,
1.3022799665,
-0.7483248529
],
[
-2.1858358437,
-0.5880055018,
-2.9699332368
],
[
-2.2713098517,
-1.7742942792,
-1.0539264948
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5494"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2761/MD_3029569804336373081392761.json
| null |
{"dipole-moment": 2.6753, "electronic-spatial-extent": 1118.6892, "enthalpy": -422.511384, "heat-capacity": 32.631, "homo-energy": -0.22859, "homo-lumo-gap": 0.24117, "internal-energy-298K": -422.512328, "lumo-energy": 0.01258, "polarizability": 75.78, "zpve": 0.157328, "hash": "3029569804336373081392761655858251513083545443417259324141633581866663411515774675861914844868576522384384141208320536361016493012160572970548451799309847", "id": "MD_3029569804336373081392761"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3819397878478100924062790
|
3819397878478100924062790247785632319346840539382355233746601919689151970617509397469000624439485625504100760154966568083696528540841730380733864376495128
| 2025-04-16T18:27:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.856121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3948990035485720985542645
|
3948990035485720985542645959819900291420143084298827159500410432204290012953527070415245214555690485601796917156835963918099325854513989735706603383427762
|
11089558916470926622492647126117885893351969182129140010605206140597557578397513974169229913129000688548968641946967416062571667724369383728675507015980376
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5575761756,
-4.3682681117,
1.0001669924
],
[
-0.7240512065,
-3.2042218745,
0.0125910533
],
[
-1.9993102547,
-2.3938225759,
0.2956570691
],
[
-2.0483279136,
-1.2121456412,
-0.479100509
],
[
-1.0341576795,
-0.2894824598,
-0.1302303334
],
[
0.3215524688,
-0.9392783449,
-0.0084456082
],
[
1.5065775724,
-0.0736725971,
0.0703294922
],
[
1.4675848696,
1.13693649,
0.0572207144
],
[
0.4545690106,
-2.2720098426,
0.0327545117
],
[
-0.4618237234,
-4.0028087159,
2.028197124
],
[
-1.4209563419,
-5.0399299124,
0.9592255899
],
[
0.3356287429,
-4.9566727901,
0.7682827637
],
[
-0.8045514359,
-3.624320944,
-1.0014114127
],
[
-2.8928023266,
-2.9702073288,
0.0394694037
],
[
-2.0468652815,
-2.1548642508,
1.3721338515
],
[
-1.0141811816,
0.4737140972,
-0.9135234908
],
[
-1.2816375858,
0.2300279555,
0.8114702784
],
[
2.4733829848,
-0.6214542905,
0.1464170303
],
[
1.4509023974,
-2.7092873425,
0.0991028796
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4562"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6840/MD_1230800173601170713216840.json
| null |
{"dipole-moment": 3.7459, "electronic-spatial-extent": 1335.4595, "enthalpy": -422.568645, "heat-capacity": 32.222, "homo-energy": -0.24945, "homo-lumo-gap": 0.19245, "internal-energy-298K": -422.569589, "lumo-energy": -0.057, "polarizability": 81.42, "zpve": 0.156837, "hash": "12308001736011707132168403335378105535641157369184028959798995632792518095191808867659528482707270997235058616918602969360416530413177316855120304727572332", "id": "MD_1230800173601170713216840"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3837853938136211092108536
|
3837853938136211092108536523529432145510482619835248216986552578162559689244137198739809985899065425338907342680350091355346194322651229733382235759592108
| 2025-04-16T15:18:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.303721
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2520563572377912367057306
|
2520563572377912367057306913146987015175347276145817958839133595547246796997995777730536050831033820628893504929414769510651021142962668562012209584656540
|
4843103964704466171079513869436267298113317081792473756136472704006799257017765181389466458312154092742542647538831204914284578354275032691713346633758111
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5589763053,
2.1988704672,
1.1985847953
],
[
-0.8775981631,
1.2138450989,
0.0727946054
],
[
-2.3206765957,
0.6592122688,
0.0391459304
],
[
-3.1973606694,
1.255525586,
-1.0728276931
],
[
-3.3209530583,
2.6636491185,
-0.9730045155
],
[
-2.1369729057,
-0.8353187156,
-0.1004270228
],
[
-0.8557399519,
-1.2173777636,
-0.0682277614
],
[
0.0220239925,
-0.036534217,
0.1142214549
],
[
1.2207839323,
-0.0346107549,
0.2751930147
],
[
-0.8049437726,
1.7743796316,
2.1783815363
],
[
0.5084764343,
2.4339820707,
1.1948679926
],
[
-1.1266309378,
3.1247362477,
1.0715879186
],
[
-0.6698984955,
1.7092687864,
-0.8847676091
],
[
-2.8257351347,
0.8640311684,
0.997106581
],
[
-2.7345289435,
1.0663960637,
-2.047671941
],
[
-4.1829927068,
0.7630884341,
-1.0777271904
],
[
-3.8038778971,
2.8641852682,
-0.164633827
],
[
-2.985804895,
-1.5038325672,
-0.2102436516
],
[
-0.4714982567,
-2.227513522,
-0.1315590772
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5610"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0660/MD_1136134051195494099310660.json
| null |
{"dipole-moment": 3.9571, "electronic-spatial-extent": 1252.1145, "enthalpy": -422.583969, "heat-capacity": 33.46, "homo-energy": -0.23677, "homo-lumo-gap": 0.18973, "internal-energy-298K": -422.584913, "lumo-energy": -0.04704, "polarizability": 77.94, "zpve": 0.156592, "hash": "11361340511954940993106606192892033967839383700302857962676911161727930366430471223417855259289803358111820115217210664631799584473665728089247790166503526", "id": "MD_1136134051195494099310660"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3837799873803667935510722
|
3837799873803667935510722067004682524129408078203505549294356802875846329602069491037213077817260573379005589665095100051832511589597099533361010242065877
| 2025-04-16T15:43:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.341263
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5282479280959126247229809
|
5282479280959126247229809228521474443096072759477379977226535697491708139879824471323511443197463328374570945212937887604362379906559425295500113938618615
|
12591829931569834380375398671688557668368578804608685442753918224598318768424092917953075577236681011454957777778862451802892471995784262539521497542423517
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7468992868,
0.1668130958,
2.2878048584
],
[
-0.2454107379,
-0.7947184327,
1.2366528149
],
[
-1.1837440458,
-1.7165888185,
0.3650062176
],
[
0.0811205331,
-1.8046446012,
-0.5628237925
],
[
1.0147577819,
-2.5749651779,
0.3873151057
],
[
2.0821746018,
-1.8099010156,
0.9997590758
],
[
0.7872736343,
-1.8698819724,
1.6474984281
],
[
0.2943271408,
-0.3079563444,
-0.1561082251
],
[
1.4920241339,
0.3766839825,
-0.3136779299
],
[
-1.1404567425,
-0.3583967259,
3.1658322796
],
[
0.0622558791,
0.8234877712,
2.6253594559
],
[
-1.5463747694,
0.8012007943,
1.8917906541
],
[
-1.5253664627,
-2.6483472084,
0.8220513254
],
[
-2.0264315713,
-1.1842649791,
-0.083201186
],
[
0.0258257065,
-2.1227957706,
-1.6027748588
],
[
1.2055851038,
-3.6378140526,
0.2885221444
],
[
0.7830163368,
-2.3241811394,
2.6331396147
],
[
-0.4762635335,
0.3032410968,
-0.6343255822
],
[
2.164842858,
-0.177338092,
0.1065741299
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3008"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3363/MD_1008400536007060969983363.json
| null |
{"dipole-moment": 2.8709, "electronic-spatial-extent": 944.9312, "enthalpy": -422.516598, "heat-capacity": 30.656, "homo-energy": -0.24708, "homo-lumo-gap": 0.32074, "internal-energy-298K": -422.517542, "lumo-energy": 0.07366, "polarizability": 73.46, "zpve": 0.158086, "hash": "10084005360070609699833630672424983344280011108782782802294055465788021775736327483432493343586341183180858245725925868079876407039561319359191460386716079", "id": "MD_1008400536007060969983363"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3823457693448128582294764
|
3823457693448128582294764236601970379689268780966707492204184515053156760471144074157353307769253629959715402111314725097286024465063304785478681843120208
| 2025-04-16T21:29:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.245769
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8245921706303751176648751
|
824592170630375117664875186490135861317525895609659403343638920994135437406421248614599056528058532058102332939173337316170688969498033997785065361758131
|
7245950904552475308194042408162399540101433142539149179801957569249604996117466356400058569795027737761988488607798894737339638096542198291684857469824551
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4164905606,
0.7086723036,
-0.5496816204
],
[
0.0531858651,
0.1303986702,
-0.3040434803
],
[
-0.1351606991,
-1.1500625555,
0.0344385278
],
[
-1.4868674898,
-1.6931677761,
0.3021836512
],
[
-2.294359823,
-2.0968260322,
-0.8406899909
],
[
-2.6602575862,
-0.91628092,
-0.1157470411
],
[
-2.4223260571,
0.3929590436,
-0.8892601293
],
[
-2.3911449401,
0.1421953825,
-2.281175725
],
[
-1.1223427782,
1.0796999385,
-0.4310214745
],
[
1.5970987191,
1.5725823276,
0.103027482
],
[
2.2088062457,
-0.0243618665,
-0.3770995472
],
[
1.502222026,
1.076296604,
-1.5799022695
],
[
0.7094789959,
-1.8262382977,
0.1364281637
],
[
-1.5824825113,
-2.3861514994,
1.1369436006
],
[
-3.5929830477,
-1.0051189074,
0.4379745306
],
[
-3.262043188,
1.0729197483,
-0.7027736549
],
[
-2.136557126,
-0.7872361239,
-2.3721749155
],
[
-0.8925577916,
1.8678913244,
-1.1554331298
],
[
-1.2826063143,
1.584567986,
0.5337704726
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3596"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6086/MD_1236273149033648004906086.json
| null |
{"dipole-moment": 2.6671, "electronic-spatial-extent": 1104.3914, "enthalpy": -422.547502, "heat-capacity": 32.051, "homo-energy": -0.24219, "homo-lumo-gap": 0.24087999999999998, "internal-energy-298K": -422.548446, "lumo-energy": -0.00131, "polarizability": 76.61, "zpve": 0.157451, "hash": "12362731490336480049060866636403815193466401671226661696943679375322241834570531226303265882265809209806812406650486151573411123636480539788986597867784487", "id": "MD_1236273149033648004906086"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3837356096426218901273059
|
3837356096426218901273059466442985445892821335664118292438598127446191801472906176584563206523640111790493801584144442649805246856800507510973717829292772
| 2025-04-16T18:47:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.222349
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3451678031677448189775867
|
3451678031677448189775867624886855905867625888532640241108848771223254709138828321881488773344967783468706670269282069821280787026372954511829697929822747
|
12694082837741297466818099404380419238619433523691907690683606326069392052458718397584513489654422669037211107806178753388603668571198071005891431076599993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5416972355,
-2.8028198529,
2.1679545849
],
[
-0.4487537357,
-1.5076371009,
2.9887896429
],
[
0.2548455063,
-1.754733341,
4.3126002729
],
[
1.1762283061,
-1.1068402644,
4.7371064989
],
[
-1.8280839719,
-0.9305134767,
3.2852000857
],
[
-1.8781856486,
0.5242050647,
3.7252729844
],
[
-3.3299492446,
0.9262472408,
3.9566959883
],
[
-3.7170532783,
0.4286053787,
2.6429465597
],
[
-2.3557129338,
0.1200541981,
2.3509480753
],
[
-1.06804244,
-3.5843770106,
2.7272438551
],
[
-1.0947371713,
-2.6287399803,
1.2408809674
],
[
0.4513589841,
-3.182916674,
1.9100984408
],
[
0.1473152744,
-0.7584454689,
2.4548316942
],
[
-0.1761087073,
-2.5981637851,
4.9043135301
],
[
-2.5498624532,
-1.629865487,
3.7064797072
],
[
-0.9973261184,
1.066482334,
4.0413447104
],
[
-3.8760014755,
0.4302633778,
4.7677140372
],
[
-3.4831031651,
2.0094520864,
4.0125777754
],
[
-1.987080912,
0.3107475813,
1.3489480592
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1340"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2049/MD_1032123162755942916502049.json
| null |
{"dipole-moment": 1.0928, "electronic-spatial-extent": 1360.5493, "enthalpy": -422.506838, "heat-capacity": 32.644, "homo-energy": -0.23545, "homo-lumo-gap": 0.21173999999999998, "internal-energy-298K": -422.507782, "lumo-energy": -0.02371, "polarizability": 76.63, "zpve": 0.154845, "hash": "10321231627559429165020499451918847855240832298356411318781399172338828370555890756114872583243226353448689392556703227887753856874666389817461651005256072", "id": "MD_1032123162755942916502049"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3815509633534613406384806
|
3815509633534613406384806470258548784914608764017310445002657017013351834530799567693515889706128397683922118387578661529353513762361502070714301303170013
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.122021
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8097367547464264794792399
|
809736754746426479479239991784024887145599724356939521956501617041532528243079394981943487374436104985209572189566201917266754302355958296548184937977038
|
11003153546633034270383055584160601087730030959775777601619865608395937935714034960863125438442936873351677342044045869117010373571560646051005491401064021
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.0729296659,
-1.266577808,
-2.9030081488
],
[
2.9239913069,
-0.7533355692,
-1.8874093431
],
[
2.2081778949,
-0.2548126125,
-0.7138905354
],
[
1.5980599295,
0.1307091783,
0.252908037
],
[
0.8515490499,
0.5730168262,
1.4262512672
],
[
1.0926539101,
-0.2604915412,
2.5455919764
],
[
1.0495867858,
2.0802710827,
1.7621636706
],
[
-0.2518950933,
2.4019829504,
0.9827840661
],
[
-0.6463181111,
0.9061889481,
1.092546894
],
[
1.4882631915,
-1.9110265538,
-2.4908971244
],
[
3.6644526963,
-1.503650867,
-1.5661805662
],
[
3.4871562688,
0.0611920682,
-2.3564846064
],
[
1.1288143806,
-1.1722412033,
2.2373606124
],
[
0.9257134377,
2.2114884357,
2.8400641103
],
[
1.9834529348,
2.5445595028,
1.4425266012
],
[
-0.9311483095,
3.1310376378,
1.4271812508
],
[
-0.0480748117,
2.6948956673,
-0.0496360827
],
[
-1.2514868141,
0.7049273272,
1.9801720723
],
[
-1.0914801429,
0.4194826905,
0.2228058088
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4609"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4893/MD_4261247580555292607764893.json
| null |
{"dipole-moment": 0.9417, "electronic-spatial-extent": 1634.8283, "enthalpy": -422.500777, "heat-capacity": 35.83, "homo-energy": -0.25177, "homo-lumo-gap": 0.27844, "internal-energy-298K": -422.501721, "lumo-energy": 0.02667, "polarizability": 81.24, "zpve": 0.155027, "hash": "4261247580555292607764893679940602489099247020260909041042181808485180393781481590099417158329128551698218219052903305357736598408353567990271745581251176", "id": "MD_4261247580555292607764893"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3793148308385021520828368
|
3793148308385021520828368219215925977574529366428807313890473400224140335804166897587730103130099516988057837573069428092701964807918693570362411958256705
| 2025-04-16T19:03:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.032704
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1250724100496306428730654
|
12507241004963064287306548376053329832885887476042347721737142440647988815226894922132838238594449804161941888289222502183965465721446468459766002408019641
|
1564962116893475649377963582268034337220897583269237716948074168079962287464551826385414333290817543855372089477024564692409997091401208636288758480997539
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.2741773846,
2.7457935652,
2.1947191811
],
[
4.7976392612,
2.5726939754,
1.8830376353
],
[
3.9788015038,
3.4116779881,
2.1825970918
],
[
4.4107630271,
1.2787973858,
1.1791240079
],
[
2.9506359973,
1.2335049505,
0.7354616951
],
[
2.5390087429,
-0.1693411568,
0.250632283
],
[
2.7525041885,
-1.161083149,
1.2560413658
],
[
1.1535798823,
-0.1786271588,
-0.2267384293
],
[
0.0024693072,
-0.1733026428,
-0.5732478956
],
[
6.8419793795,
2.8445144947,
1.2620428946
],
[
6.4235548154,
3.6382720899,
2.8034501385
],
[
6.669394035,
1.8662694386,
2.7142607242
],
[
5.0926597205,
1.1216299619,
0.3319662508
],
[
4.6141153169,
0.4470493271,
1.8669628886
],
[
2.3034782517,
1.5317044966,
1.5666849738
],
[
2.7683934005,
1.957523461,
-0.0653882669
],
[
3.1993997695,
-0.4699351272,
-0.5731425046
],
[
2.0521424152,
-1.0600751818,
1.910744537
],
[
-1.0097684892,
-0.1772588082,
-0.8951251011
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1383"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7905/MD_4322400588905345448737905.json
| null |
{"dipole-moment": 1.2732, "electronic-spatial-extent": 1789.2056, "enthalpy": -422.532061, "heat-capacity": 37.896, "homo-energy": -0.24533, "homo-lumo-gap": 0.23543999999999998, "internal-energy-298K": -422.533005, "lumo-energy": -0.00989, "polarizability": 78.68, "zpve": 0.152208, "hash": "4322400588905345448737905517342799067415607304181574841940993194534553893607338068055937706010674859297702319710042035113026082561528021951362857844359107", "id": "MD_4322400588905345448737905"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3772371727985476990371945
|
37723717279854769903719454365467676524689945422976944196118432216716752628670174226560544495802745765627214809876518328428674696793902886914357137019183
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.519951
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4815830868695702118663496
|
481583086869570211866349643747048991672594238432198481648457789342816772698304235929963147051756746338296912955084055256986638798085744974045364473502030
|
9188965023961441122701345694739946875684204304150461671030683422532520916527883119403060829305257502341706165410090754264668908812380685029807223636182109
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2664380071,
5.05852063,
-3.1819370871
],
[
1.9424392789,
3.9158782585,
-2.4441123734
],
[
2.2108853654,
3.9296576312,
-0.9559905519
],
[
1.479404467,
2.9189471953,
-0.0866859507
],
[
1.6337288078,
1.5570756218,
-0.8236445663
],
[
2.9633286389,
1.6825823876,
-1.6208380794
],
[
3.123800303,
3.1677052016,
-1.901707394
],
[
1.6652730526,
0.3987995125,
0.1443876012
],
[
0.8946445154,
-0.5248738983,
0.1592649147
],
[
1.5926684876,
5.7246970363,
-3.0094258276
],
[
1.0872446421,
3.3539102034,
-2.8232767368
],
[
2.5280640443,
4.8716963372,
-0.5221375794
],
[
1.964229012,
2.8720550296,
0.8978109634
],
[
0.4250829333,
3.1584582122,
0.0858535424
],
[
0.793762521,
1.3914117192,
-1.5022287832
],
[
3.8059200935,
1.3404871355,
-1.0052024725
],
[
2.9476170785,
1.0603116761,
-2.5210822398
],
[
4.1009839874,
3.5570974612,
-2.1628229951
],
[
2.4989791042,
0.4647963291,
0.8866373752
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2998"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5970/MD_6300077199455034022955970.json
| null |
{"dipole-moment": 2.527, "electronic-spatial-extent": 1397.6169, "enthalpy": -422.556632, "heat-capacity": 31.997, "homo-energy": -0.24909, "homo-lumo-gap": 0.22758, "internal-energy-298K": -422.557576, "lumo-energy": -0.02151, "polarizability": 76.29, "zpve": 0.157062, "hash": "6300077199455034022955970695124969727327931999790641445694848635114526166190997443424539590703383530606690722123707100344728689836974581214287516745952632", "id": "MD_6300077199455034022955970"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3772030913400947231575901
|
3772030913400947231575901579486299013322481609685989682711253398866220752712705829612402599634487688530222155626677299945650196601503688426430973021183331
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.51469
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5896114250375985682055352
|
5896114250375985682055352114793554238989655473866004695519827276462423960928649820797272691172507446994001160719617174425996363747567630455818417130916534
|
1047086615460576821898766384728729318979663236917313736908127412802640715344090831184484406352194701069338456288908655989491056496954979108046112733492685
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.4014435642,
4.5214355883,
-1.8166730907
],
[
-1.5996804416,
3.3036926917,
-0.9513264866
],
[
-2.896725681,
3.2431363829,
-0.4296502689
],
[
-0.4645903998,
2.769743497,
-0.0972241326
],
[
-0.9566882664,
1.9931101146,
-1.3070559639
],
[
-1.7954197384,
0.8863372774,
-1.1243272028
],
[
-1.1336188244,
-0.3500645064,
-0.8875297588
],
[
-0.6092454433,
-0.5136501253,
0.469394551
],
[
-0.1924591616,
-0.6853678022,
1.5833053235
],
[
-0.3839999078,
4.5590777843,
-2.2163670757
],
[
-2.1076404856,
4.5173116618,
-2.6529803909
],
[
-1.5720448268,
5.4310959785,
-1.2316107126
],
[
-3.1376253897,
2.3082212591,
-0.3936934434
],
[
0.5141613016,
3.2353295659,
-0.1526158196
],
[
-0.7369717194,
2.376114428,
0.8742255394
],
[
-0.3203085372,
1.9231157304,
-2.1897642717
],
[
-1.8829309137,
-1.1242809419,
-1.0842098026
],
[
-0.3223270246,
-0.4870644451,
-1.617522893
],
[
0.181999934,
-0.8289841891,
2.5669112298
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1527"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5253/MD_1321159713136535189715253.json
| null |
{"dipole-moment": 2.3083, "electronic-spatial-extent": 1411.0513, "enthalpy": -422.479053, "heat-capacity": 37.02, "homo-energy": -0.23382, "homo-lumo-gap": 0.25607, "internal-energy-298K": -422.479997, "lumo-energy": 0.02225, "polarizability": 77.63, "zpve": 0.152836, "hash": "13211597131365351897152534350208133032406703928702772628319156516262873493218854452425733967719596426736915642626772545378290642249212058412855439665454033", "id": "MD_1321159713136535189715253"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3772954725065462086084778
|
3772954725065462086084778990804638275728679120849380595775308672952796478784701904170049093004890671769405255994632402983747221245451209381754987888719826
| 2025-04-16T21:09:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.768654
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8364206008625900176213921
|
8364206008625900176213921037262343603221886167205592846618549099307278538280081270162421269525816710818081771277696156545826844413163133843663982349221544
|
12789348166508616349418308738616007414041057044974654422666896031649575700085343477016023905720978939730838785059896394390895338099387834305919280805067328
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5352982006,
0.2816817734,
-0.2153853527
],
[
0.1320085106,
0.2031967724,
-0.0007414545
],
[
-0.3822722263,
-1.1656203095,
0.0121410059
],
[
-0.7623591368,
-2.3089593798,
0.0403947432
],
[
-1.2426788847,
-3.6840530464,
0.0904047309
],
[
-1.8490847507,
-4.0682172222,
1.457844311
],
[
-2.3410757338,
-5.4938204605,
1.4647153628
],
[
-2.185735322,
-6.3760623003,
2.626937654
],
[
-1.3337322799,
-6.5113185554,
1.4881351681
],
[
1.9533474462,
-0.3267033603,
0.4027475063
],
[
-0.1571683472,
0.7092695146,
0.9347960573
],
[
-0.3247364578,
0.771844023,
-0.8186599652
],
[
-1.9906150933,
-3.840593997,
-0.6986124541
],
[
-0.4186597865,
-4.373091204,
-0.1319819649
],
[
-1.0931296756,
-3.9387722651,
2.2388284831
],
[
-2.6803055829,
-3.3933037922,
1.6932532861
],
[
-3.1603654397,
-5.7093715638,
0.7749652519
],
[
-1.7051189759,
-5.9950415234,
3.5273167536
],
[
-2.8874820243,
-7.1934536336,
2.7869663873
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4645"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2646/MD_4585470941407125795392646.json
| null |
{"dipole-moment": 2.7521, "electronic-spatial-extent": 2385.1066, "enthalpy": -422.485587, "heat-capacity": 35.092, "homo-energy": -0.25042, "homo-lumo-gap": 0.28514999999999996, "internal-energy-298K": -422.486531, "lumo-energy": 0.03473, "polarizability": 81.9, "zpve": 0.15483, "hash": "4585470941407125795392646821167335539168994357753778656789377363036558416066420910941495136814541144162947681709766905820916490202919993723264488600783924", "id": "MD_4585470941407125795392646"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3794279250638484694510105
|
3794279250638484694510105463433404060331899905011774155910747557285783736364674423401206229894711691338099638432378658355607367005132146569024800382644428
| 2025-04-16T18:57:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.292818
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1106116676107555682763336
|
11061166761075556827633362352198916831805958398056732522403273006995722004061157829928037006209799204116456000367754523146133602705334725668917752401599053
|
2243528663032053321506428348348403371664399338404851697356866132300811152868722739297575194565650551496014671249752412252423169362928071314709797086359458
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.7689919841,
0.7314483787,
0.2123040816
],
[
-3.4906457643,
0.9865713661,
-0.5568131589
],
[
-3.1103058656,
2.4075585497,
-0.84966679
],
[
-1.8707681827,
2.441796692,
-1.7540658339
],
[
-1.090571898,
1.6777972687,
-0.6513815943
],
[
-0.5158680238,
0.4365826815,
-1.1184129795
],
[
0.1789121966,
-0.2574503026,
-0.2097467405
],
[
0.359821764,
0.0575222107,
0.9353357236
],
[
-2.3414845053,
1.5931940458,
0.208156409
],
[
-4.948969183,
1.5188940693,
0.9519502738
],
[
-5.6339387576,
0.7012864635,
-0.458758152
],
[
-4.7252398739,
-0.2230199097,
0.7473045883
],
[
-3.2594072769,
0.2349383079,
-1.3105484593
],
[
-3.7932293979,
3.2323584974,
-0.688541334
],
[
-1.9639582441,
1.9176054039,
-2.7098091933
],
[
-1.4654699171,
3.4395939939,
-1.9319481902
],
[
-0.2996458114,
2.2677773134,
-0.1863391658
],
[
0.5674119929,
-1.1741646218,
-0.6814959274
],
[
-2.3531790979,
1.6700682416,
1.2878585027
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2999"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4368/MD_1198618503058922756014368.json
| null |
{"dipole-moment": 2.0603, "electronic-spatial-extent": 1282.8243, "enthalpy": -422.547467, "heat-capacity": 31.934, "homo-energy": -0.26416, "homo-lumo-gap": 0.27549, "internal-energy-298K": -422.548411, "lumo-energy": 0.01133, "polarizability": 76.34, "zpve": 0.156447, "hash": "11986185030589227560143686576094502838760471582177972457543825128191392071707668965606506817421694703436737693019417273568858861112057776095301273904139426", "id": "MD_1198618503058922756014368"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3812116388396538373729496
|
3812116388396538373729496413913222061230891405870578574837710879180497745588606873425500084243143422936573620514717569798886711767415702254174912278982020
| 2025-04-16T18:58:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.443206
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1239380323979154572794672
|
12393803239791545727946729063304549039744279873158828669485271302597008717734415613362512372602725815062267923944141274485702416046466154353528245802492334
|
10142978146618496201973717235094639223785587005822134755147015861134584631238885155382309794932341939180924185031806138958145270076065964241077141721477091
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0222604983,
2.5135519874,
0.3035404612
],
[
-0.8324769348,
1.29808969,
-0.0172997411
],
[
-1.2962911451,
1.4787439307,
-1.3669093898
],
[
-2.0219413331,
1.1516007408,
0.9474840539
],
[
-2.9021317523,
-0.0577926601,
0.6044436608
],
[
-2.0937893227,
-1.2865874111,
0.2987594364
],
[
-0.7804806634,
-1.2607247441,
0.0306381737
],
[
0.0035975826,
-0.0033675306,
0.0032414451
],
[
1.2149949088,
-0.008047677,
-0.0579757359
],
[
0.3617970305,
2.4868731032,
1.3424922016
],
[
0.9004491935,
2.5334554536,
-0.3429441109
],
[
-0.5622432203,
3.4240622097,
0.1449075149
],
[
-1.6350101423,
0.637568755,
-1.6928731339
],
[
-1.6316740299,
1.0353438878,
1.9663478102
],
[
-2.6138253469,
2.0723562111,
0.9277746991
],
[
-3.5989549111,
-0.2721135873,
1.4231342842
],
[
-3.5415566859,
0.1708407477,
-0.2609700654
],
[
-2.6209018422,
-2.2387981826,
0.3006179002
],
[
-0.2163555038,
-2.1689690942,
-0.1589862944
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1589"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0765/MD_7608545612564216390310765.json
| null |
{"dipole-moment": 3.8673, "electronic-spatial-extent": 1065.3915, "enthalpy": -422.590552, "heat-capacity": 33.902, "homo-energy": -0.2353, "homo-lumo-gap": 0.17839, "internal-energy-298K": -422.591496, "lumo-energy": -0.05691, "polarizability": 77.88, "zpve": 0.156422, "hash": "7608545612564216390310765109697525975875740199126440565532668024227265454039448959664865027993439174224840406811294694153354221606806926510078972626379856", "id": "MD_7608545612564216390310765"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3778836747233716575441787
|
3778836747233716575441787888916876429594964313870556596143978436022018869530345215412501780388712764975493437113983916655327710747527012758974488372336874
| 2025-04-16T20:45:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.587698
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4022841045662017421249814
|
4022841045662017421249814398847024351543572226809070927715285156585156466478988051818750877900794633937236103579231275393055189130311258693832292047182685
|
4300058481967863879523474214598213366578108653663106459870937550983145283144146907018767305159912983253756505368076585105059080230128823345603808438279355
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4921733613,
-0.0332041868,
-0.0176994105
],
[
0.0927153648,
-0.0712175351,
0.1652989591
],
[
-0.4069840276,
0.5282283404,
1.3332076641
],
[
0.0784657545,
-0.2029659072,
2.5788239294
],
[
-1.9322478407,
0.8615806799,
1.0861683756
],
[
-1.4934996318,
1.9635911032,
0.2363220912
],
[
-0.4614154965,
2.1234013172,
1.2526900338
],
[
-1.2949681566,
2.4613935551,
2.4925941421
],
[
-2.3089854939,
1.597293332,
2.3762665811
],
[
2.0306580295,
-0.6770408543,
0.6915818979
],
[
1.6837752771,
-0.3972639714,
-1.0297897256
],
[
1.8912018573,
0.9877949235,
0.0661812715
],
[
-0.1122359013,
-1.2749428112,
2.4646691164
],
[
1.1565442811,
-0.0702690954,
2.7135698266
],
[
-0.4147588312,
0.1501425142,
3.4829092953
],
[
-2.6134841382,
0.1575547922,
0.6109264513
],
[
0.3789742651,
2.7512883146,
0.9590554522
],
[
-1.0672357609,
3.1868986333,
3.259740597
],
[
-3.1570831617,
1.4088207254,
3.0176769015
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4847"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8755/MD_4475449396679621779238755.json
| null |
{"dipole-moment": 2.5804, "electronic-spatial-extent": 1039.0369, "enthalpy": -422.486187, "heat-capacity": 32.544, "homo-energy": -0.23139, "homo-lumo-gap": 0.22924, "internal-energy-298K": -422.487131, "lumo-energy": -0.00215, "polarizability": 75.36, "zpve": 0.155333, "hash": "4475449396679621779238755393327301897211715367213776465013112225092427498315459419103372121114244881772671298123283504438110022792192703556237585214932591", "id": "MD_4475449396679621779238755"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3798746064487779853215301
|
3798746064487779853215301652726510165416218398398833872342721419767918919368946099810528499944758321943249623156957225236038448430139206473596739396504088
| 2025-04-16T16:05:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.908965
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9203552451997393666759539
|
9203552451997393666759539038544720917601796279643736412242171448661892345177439405483317356304799746462301004235549099213598816286572506306969603751133073
|
2033643393316198713804595635838637720148393088001577329543920219419397109541999422071015169985830527819453411509252262501513482011501298626585781167264921
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5053266507,
4.3897468028,
-1.3339028305
],
[
-1.6917248364,
3.0217174499,
-1.6670838457
],
[
-3.1919282052,
2.6356336209,
-1.6691477442
],
[
-3.3867704664,
2.0258846731,
-0.3009089665
],
[
-2.2235325365,
1.738793992,
0.2847414675
],
[
-1.0437088172,
2.0895820912,
-0.5988148369
],
[
-0.3655535707,
0.8367188729,
-1.2062186617
],
[
0.3505279008,
0.0252997666,
-0.1514305828
],
[
0.1324031471,
-1.1301479454,
0.1059614105
],
[
-1.9339808247,
4.5398616889,
-0.4831073058
],
[
-1.225787345,
2.9048419726,
-2.6489319823
],
[
-3.8083400225,
3.5210249146,
-1.8580892703
],
[
-3.4307018046,
1.9117134479,
-2.4601075442
],
[
-4.3653529488,
1.8274287233,
0.1219915011
],
[
-2.11036171,
1.2669185871,
1.2546701001
],
[
-0.2760691818,
2.6659845486,
-0.0664080066
],
[
-1.0893331321,
0.1943319114,
-1.7156269636
],
[
0.3891398153,
1.1670126013,
-1.9344722584
],
[
1.1285468393,
0.5988628103,
0.4077772301
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4328"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5759/MD_7470015058040717097055759.json
| null |
{"dipole-moment": 1.8288, "electronic-spatial-extent": 1364.9959, "enthalpy": -422.568888, "heat-capacity": 32.883, "homo-energy": -0.24778, "homo-lumo-gap": 0.22461, "internal-energy-298K": -422.569832, "lumo-energy": -0.02317, "polarizability": 77.55, "zpve": 0.155977, "hash": "7470015058040717097055759948652766555808638066623349183306857991600750396706403864887981836446015411936464539183612365817676798257963695725329097217145361", "id": "MD_7470015058040717097055759"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3771004214358632736047599
|
3771004214358632736047599360765591786695864682459556886753293022809303168760082958949972061241606310955510554454448300496029535787340843563428309588780948
| 2025-04-16T17:44:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.424458
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1262206718045507351453946
|
1262206718045507351453946873658137328467179335761288945883690940062576865856726056430555645610190097721250508475772523874712436815884545841777261639267418
|
12308390042985247536584623268691177811282233601049990907023823163030138324755076145245786440474975771832699022725147953037582781255012470305484416879604683
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1796588983,
-0.2313288901,
1.1202840633
],
[
0.8259651456,
0.1254669673,
-0.3250939791
],
[
1.7720552816,
-0.4875704899,
-1.3866728581
],
[
3.1168329862,
-0.1217189831,
-1.1381066006
],
[
1.3239295698,
-0.0954182795,
-2.8114957853
],
[
0.6516914373,
-1.3380099599,
-3.3405755093
],
[
0.8177928414,
-2.4089091494,
-2.5511112032
],
[
1.6530242532,
-2.0290106295,
-1.398707559
],
[
2.2328627418,
-2.7454612569,
-0.6097479775
],
[
1.1358422838,
-1.3088878651,
1.2976275978
],
[
2.1899970137,
0.1103549925,
1.3622508337
],
[
0.4872058629,
0.2568595328,
1.812421645
],
[
-0.2040427091,
-0.1770830113,
-0.5537195162
],
[
0.8720103473,
1.2135919654,
-0.454726135
],
[
3.4805394468,
-0.823868097,
-0.5800202014
],
[
0.6572757878,
0.773479838,
-2.833672862
],
[
2.2031039735,
0.1586449946,
-3.4148399496
],
[
0.1124247028,
-1.3396691027,
-4.2823646514
],
[
0.4734875954,
-3.4187198163,
-2.7323505722
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4877"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9763/MD_1378177588004362446849763.json
| null |
{"dipole-moment": 2.925, "electronic-spatial-extent": 1088.6066, "enthalpy": -422.589469, "heat-capacity": 33.689, "homo-energy": -0.24271, "homo-lumo-gap": 0.18783, "internal-energy-298K": -422.590413, "lumo-energy": -0.05488, "polarizability": 76.91, "zpve": 0.156355, "hash": "1378177588004362446849763235710455774017319610134759935133448069831912783653290669381672304315258231416799953999381808556402243630791206529427673229178166", "id": "MD_1378177588004362446849763"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3790417694899186266398319
|
3790417694899186266398319233216598345738728983931959604039506908290772874217473223847161098641093029966403306364834609830587818723295929658119059730995210
| 2025-04-16T17:44:15
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.388003
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8945746295746115981081360
|
8945746295746115981081360505370196130616440319425928477495078684512423047433039056585386067520007690444785566404352622432734045130016313083088252443240409
|
2837108382026644949191347082910697293463492130441022229609495861882602210853914723524704707311490384013199926898314562436958602771377593712207466719240403
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.0207743253,
-0.5418195082,
0.4988890473
],
[
2.4793770955,
0.1176350355,
-0.7753116047
],
[
1.1634215423,
-0.4725392136,
-1.2618191046
],
[
-0.0575415319,
-0.1310728825,
-0.422315445
],
[
0.8726257147,
-0.6702719992,
-2.7102641349
],
[
2.0870104461,
-0.9374194327,
-3.4596509164
],
[
2.2596592726,
-2.1343385845,
-2.7619228101
],
[
3.0831703136,
-2.9661596874,
-2.9595232267
],
[
1.0786461063,
-1.9045629692,
-1.8617126887
],
[
3.206158434,
-1.6084397399,
0.3378455863
],
[
3.9661376245,
-0.0795143905,
0.7973302228
],
[
2.3266663072,
-0.4436555859,
1.3397135946
],
[
2.3221031025,
1.1897458796,
-0.6002540681
],
[
3.2249247272,
0.0452772865,
-1.5714626899
],
[
0.0402101799,
-0.5211889333,
0.5951150877
],
[
-0.1792777695,
0.9552163223,
-0.3561677707
],
[
-0.9740640419,
-0.5488479015,
-0.8506862163
],
[
0.0155755226,
-0.3287475618,
-3.2749286279
],
[
0.3941969892,
-2.6546989337,
-1.4927621847
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4838"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7086/MD_1207033799281067441837086.json
| null |
{"dipole-moment": 4.3187, "electronic-spatial-extent": 1150.9535, "enthalpy": -422.55101, "heat-capacity": 33.344, "homo-energy": -0.27267, "homo-lumo-gap": 0.27375000000000005, "internal-energy-298K": -422.551954, "lumo-energy": 0.00108, "polarizability": 75.29, "zpve": 0.155462, "hash": "12070337992810674418370869541536595859895010502131327725037392653000944524638271242234056891407242803111214942224023671466031993389512635159641001598085567", "id": "MD_1207033799281067441837086"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9775138909914024249148778
|
9775138909914024249148778524019281293576438067680364070678199111826404542762370396931599657306570302851182679037872243645642351172945880097780991984353279
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.218349
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7136316278882084143100236
|
7136316278882084143100236833827902159343749222071182847941804481290345470746112037724416908486692088894834031681703576710192830554788760365410580461152317
|
10034657726356619338520380447142425874526594937596591925959656097832057501450606274302802431259128498545995104880055288071948776451009411329816992706689066
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0150883049,
-0.1266229729,
0.0233046938
],
[
1.5246248427,
-0.0891355873,
0.0719584456
],
[
2.2956118346,
0.9006938522,
-0.7868211276
],
[
2.4114343351,
-0.5808122885,
-1.0442064074
],
[
3.5201737257,
-1.276177208,
-0.5183737894
],
[
3.3963414061,
-1.3827341305,
0.8762041092
],
[
3.5776859093,
-0.1446990161,
1.7378626278
],
[
2.1936220252,
-0.6225016327,
1.3452971663
],
[
1.3596864639,
-1.1736623157,
2.3181875028
],
[
-0.4247578281,
0.6191346176,
0.6962767092
],
[
-0.3418150675,
0.0953265279,
-0.9867937519
],
[
-0.3675524842,
-1.1072042554,
0.3176712783
],
[
1.7103208027,
1.4714565625,
-1.5017513702
],
[
3.1479134981,
1.4377869194,
-0.3890973912
],
[
2.047363893,
-1.0130136943,
-1.9706734879
],
[
3.680974537,
-2.3529977369,
1.2679819213
],
[
3.8583083145,
-0.3452131142,
2.7673112642
],
[
4.0033124473,
0.7574225853,
1.3167956596
],
[
1.0630133194,
-0.4607405723,
2.8946112675
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2027"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5318/MD_6321734651366275873895318.json
| null |
{"dipole-moment": 2.1099, "electronic-spatial-extent": 993.7531, "enthalpy": -422.510546, "heat-capacity": 32.897, "homo-energy": -0.22574, "homo-lumo-gap": 0.29399, "internal-energy-298K": -422.51149, "lumo-energy": 0.06825, "polarizability": 73.91, "zpve": 0.156068, "hash": "6321734651366275873895318530114387692206966457057207976622357380634640175328732336325461809788633707528605785106574855349264937111443112975330282084884372", "id": "MD_6321734651366275873895318"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9777546648733607693651679
|
9777546648733607693651679375139607809188760460363025768613819798931089483686371732906866550613030053311281357655106863115715847015508378640461099540656772
| 2025-04-16T20:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.872873
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1165734020272958468999827
|
11657340202729584689998278256674101123823576993276881935792068215270149261074641310714418142688276970874135282075897473915593843164719491438413870129269010
|
10888069496608762338073403087012940391438206912204935420113022959247649995998105119789894099395820580793059518157645940786918800926233352978259580740820809
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5141925846,
0.5737613374,
0.2249453852
],
[
-0.81200123,
0.7881254725,
0.6509961701
],
[
-1.2147142829,
0.1235345742,
2.0359252662
],
[
-1.611933172,
1.4317226413,
2.6972445449
],
[
-1.9316777758,
2.1003549952,
4.0292419813
],
[
-1.223333592,
3.3828832224,
3.4551436397
],
[
-0.5516402623,
2.5050908298,
2.338755544
],
[
-1.2065034466,
2.2736851665,
0.976644333
],
[
-2.4743440573,
2.0283315019,
1.6437368573
],
[
1.1116650197,
0.8475628772,
0.928286584
],
[
-1.4454332814,
0.4227817793,
-0.1596434429
],
[
-2.032020824,
-0.5936255478,
1.9367891709
],
[
-0.3589226346,
-0.3697544977,
2.5064133535
],
[
-2.9875720663,
2.1705327274,
4.2990723316
],
[
-1.3694360983,
1.6612160451,
4.8587793429
],
[
-1.9185127214,
4.1318417936,
3.078255366
],
[
-0.5099542038,
3.8585178756,
4.1299764649
],
[
0.5194174105,
2.330773294,
2.4707261848
],
[
-1.2456706661,
2.9771137421,
0.1424372724
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3954"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7092/MD_1263661729920413191857092.json
| null |
{"dipole-moment": 2.2253, "electronic-spatial-extent": 1016.9699, "enthalpy": -422.499435, "heat-capacity": 30.134, "homo-energy": -0.23796, "homo-lumo-gap": 0.30259, "internal-energy-298K": -422.500379, "lumo-energy": 0.06463, "polarizability": 74.4, "zpve": 0.158258, "hash": "12636617299204131918570922934462587746121729827008547687367768287461819659109354924891637232661526388868616935263618604933846947011049680088613268773628587", "id": "MD_1263661729920413191857092"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9778242664840157054423429
|
977824266484015705442342933591088144147430480554056645672739055439895320879910526246968972655265163575971568971429138663284922555876182665318800740015572
| 2025-04-16T16:08:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.256219
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4775621648783738461860060
|
4775621648783738461860060070420896292655261884417605174999333410110956404294005260130621451564935973539458008746592251565192725183087376604440304868702938
|
3552280698039250589368710161678596108879965575880403457518176795660009834996560750722979368728328732079014129329762616739798713223594836188820937062964282
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4380818068,
0.1525538451,
-0.0171277163
],
[
1.233142303,
1.682203084,
0.1147156461
],
[
1.3013381653,
2.1428978088,
1.4618800446
],
[
0.0275340185,
1.9068663071,
2.0777456437
],
[
-0.9911581658,
2.2189651559,
0.9717765949
],
[
-0.2898286902,
1.4943019286,
-0.1715608188
],
[
-0.0982109523,
-0.0355636409,
0.1355712209
],
[
-0.5655363494,
-0.4002048943,
1.4215154686
],
[
-0.1258893852,
0.4336738513,
2.4924829957
],
[
1.7672998537,
-0.1271179198,
-1.0225321735
],
[
2.0882454774,
-0.3254663516,
0.7189163341
],
[
1.8445907585,
2.342915775,
-0.5031763012
],
[
-0.0206078025,
2.5534851636,
2.957309013
],
[
-1.9841787521,
1.8166125728,
1.1866065282
],
[
-1.0659763088,
3.2943694336,
0.7891652093
],
[
-0.6373393623,
1.7232942504,
-1.1787213561
],
[
-0.5717668159,
-0.7407523633,
-0.5498647999
],
[
-0.889126063,
0.3379240413,
3.2723132558
],
[
0.8313797442,
0.0797096924,
2.9018201608
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0208"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8461/MD_5070340688873022478108461.json
| null |
{"dipole-moment": 1.0765, "electronic-spatial-extent": 858.3698, "enthalpy": -422.552346, "heat-capacity": 26.994, "homo-energy": -0.23713, "homo-lumo-gap": 0.31238, "internal-energy-298K": -422.55329, "lumo-energy": 0.07525, "polarizability": 72.9, "zpve": 0.160997, "hash": "507034068887302247810846178326076472891546811559919472019754773073144863848674287388684883040355753589370399305681282988536235050070999873596596171413855", "id": "MD_5070340688873022478108461"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9757605695669964860640400
|
9757605695669964860640400044804941053966979548322456279026915946483536398556675928665969384996298038606805528014252148667761854805163807136851340783815508
| 2025-04-16T18:08:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.01508
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2866347598474359015422632
|
2866347598474359015422632431734325919328627757519407419886597912756079689848716854130173883087299914391756013629401042490224781510992058302467740963749303
|
7614191788175110166706181913013197058614009444703517259691883465109022959276032013239547482172812261334700022947805661947378652119292208700842093646802446
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2392061747,
1.0659040153,
1.0587343966
],
[
0.2079263543,
0.3135192046,
-0.1574953182
],
[
-0.8111347316,
0.9492391401,
-1.100154216
],
[
-2.241050913,
0.7967993444,
-0.6232962669
],
[
-3.299037356,
1.8183420732,
-0.9583168823
],
[
-2.7784616175,
1.7296626304,
0.4597373086
],
[
-1.962144293,
2.7883017443,
0.8632183932
],
[
-3.6212131915,
1.1645326722,
1.485746161
],
[
-4.3085459845,
0.6886098203,
2.3511483451
],
[
0.6552795633,
0.539687487,
1.7465097957
],
[
1.2031265847,
0.3144554322,
-0.6251626646
],
[
-0.0674341814,
-0.7316226052,
0.0447724149
],
[
-0.5641571415,
2.0091150196,
-1.215731964
],
[
-0.7009064019,
0.4852829606,
-2.0881905771
],
[
-2.5858847504,
-0.2313607869,
-0.5488558597
],
[
-2.9881669394,
2.7058459907,
-1.4987141561
],
[
-4.3080196383,
1.4788092793,
-1.159432049
],
[
-1.1586505639,
2.3839188298,
1.2295425853
],
[
-4.922026763,
0.2820169581,
3.1161946633
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6045"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1404/MD_5353583144814903330311404.json
| null |
{"dipole-moment": 3.5134, "electronic-spatial-extent": 1251.3179, "enthalpy": -422.499029, "heat-capacity": 36.594, "homo-energy": -0.23232, "homo-lumo-gap": 0.28067, "internal-energy-298K": -422.499974, "lumo-energy": 0.04835, "polarizability": 78.74, "zpve": 0.15449, "hash": "5353583144814903330311404045412761524683288554929282823843635427171479599062147805780097875227587519100941587842467465766687273931912396280695666927830789", "id": "MD_5353583144814903330311404"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9759635885881764255464236
|
975963588588176425546423655078533995098155091404156637924351482221444268496139744900632726458710766711130533842424972801664221808776491977894214014072684
| 2025-04-16T18:43:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.75376
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3589059564623136448210914
|
3589059564623136448210914185329544730796704577162047324035069603948573103591405051491366684593296135681510566647574686071911475111266232725213443663451596
|
12668932788077639520730155143600175269359068571163271960999937703356744027471485424754993045212807012336965044268501598774177068271216694658313942709018945
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6188841123,
0.1411778097,
0.22051176
],
[
-0.5976724642,
0.80749567,
0.1509983602
],
[
-2.0555932486,
0.2087810547,
0.3038015538
],
[
-2.3892107306,
1.3977817762,
1.2487555469
],
[
-0.9645789723,
2.0129222339,
1.0584743654
],
[
-0.8526773012,
3.2164143433,
0.1305309708
],
[
-1.1820977245,
2.7417084085,
-1.1769994046
],
[
-0.9855594034,
1.3350403774,
-1.253234354
],
[
-2.3071632348,
0.5127609167,
-1.1918153562
],
[
0.7387526711,
-0.1871774183,
1.1180554452
],
[
-2.274315799,
-0.7947955796,
0.6692085546
],
[
-3.222494952,
2.0328405268,
0.934952742
],
[
-2.5656236511,
1.079572018,
2.2789698266
],
[
-0.3870779075,
2.1244638077,
1.9790624494
],
[
-1.5443167088,
4.0296408785,
0.3779331458
],
[
0.1718242087,
3.6200955229,
0.1453533333
],
[
-0.2965830384,
1.0919155226,
-2.0668074041
],
[
-3.2141071169,
1.0634193801,
-1.4534975369
],
[
-2.2411673188,
-0.3907567688,
-1.804447728
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1745"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1582/MD_8948812983013381935131582.json
| null |
{"dipole-moment": 2.5462, "electronic-spatial-extent": 922.702, "enthalpy": -422.531577, "heat-capacity": 29.777, "homo-energy": -0.23661, "homo-lumo-gap": 0.30616, "internal-energy-298K": -422.532521, "lumo-energy": 0.06955, "polarizability": 73.7, "zpve": 0.15858, "hash": "8948812983013381935131582534554135843012872993625089569579578459543303792930467398394809926307615982885628148014810166845618678322492399259032760423644847", "id": "MD_8948812983013381935131582"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9756444701727052191171036
|
9756444701727052191171036140810107076308312382804975271626901810213647803046319598701019207321448547349644487843786202729223713242767563246909123277729417
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.126429
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9155896309520258491469235
|
9155896309520258491469235827376414941058786394905212401260561426007651731564241777291548653412985399471856250356448810918879411979215977602304821275703233
|
1994919575279944654939860588564184269360549080051437805856595847725383047322602877053611027332040424349831107330286456970578016956625869565872704310323790
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.096101979,
0.4284124328,
-0.2085709821
],
[
1.4094424639,
0.2683767735,
-0.1457822824
],
[
2.0819783662,
-0.9421089348,
-0.8521842526
],
[
3.3197869585,
-0.7804775692,
0.0559779518
],
[
2.0281383107,
-0.6958802797,
0.918888482
],
[
1.4917826816,
-1.8547532658,
0.160798494
],
[
1.9061633872,
-0.661323529,
2.4178334024
],
[
1.4042532244,
-1.923362931,
3.0783218067
],
[
2.2100080623,
0.3448454483,
3.0177723529
],
[
-0.4497326163,
1.0878759941,
0.5907313689
],
[
-0.3963479891,
0.8766874922,
-1.1616393496
],
[
-0.5898555175,
-0.5407371967,
-0.1099924891
],
[
1.9415545005,
1.2178311429,
-0.2513808545
],
[
2.0228522625,
-1.2591832817,
-1.8935750157
],
[
3.906699395,
-1.6871740367,
0.2036107355
],
[
3.9261271474,
0.1222149896,
-0.0383205543
],
[
1.3890626099,
-1.7968371412,
4.1612496361
],
[
0.4010780563,
-2.1596853012,
2.7066475062
],
[
2.0383647654,
-2.7713424461,
2.7979912436
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3032"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6063/MD_7232195534537784988276063.json
| null |
{"dipole-moment": 1.7544, "electronic-spatial-extent": 1118.5616, "enthalpy": -422.503519, "heat-capacity": 33.541, "homo-energy": -0.24678, "homo-lumo-gap": 0.22175, "internal-energy-298K": -422.504463, "lumo-energy": -0.02503, "polarizability": 76.4, "zpve": 0.154221, "hash": "7232195534537784988276063603365868208908261197744758066168142587419837074339595133938919247814315960412803997105013811744507395016603748374422654091725955", "id": "MD_7232195534537784988276063"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9761639142816350191620543
|
9761639142816350191620543417132919283767627253821117837595586320774989494539439493754043865259584271570130101042520076694858109558847273582032066743502141
| 2025-04-16T16:45:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.372139
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7980346487094564150667190
|
7980346487094564150667190552655682129816153165395131707576532273567886679918201846964298667130730510578844829034410071955236349638377346319170830924320450
|
5555028265514032917965645701729523115970168753531804742835300822502961641637018100694382748091903893695648065602738032146208090877967222758763535561930017
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.819672484,
0.8545035841,
0.05598701
],
[
0.822589264,
0.1647949353,
0.805766305
],
[
-0.508347327,
0.8332141116,
0.7263904239
],
[
-1.7169192065,
0.3395472443,
0.4429840135
],
[
-2.688017484,
1.4965430589,
0.6399330411
],
[
-2.821989137,
1.7286625297,
2.1817549314
],
[
-1.4144588169,
2.3092039219,
2.5054022869
],
[
-0.7624207055,
2.2995405695,
1.0843444102
],
[
-1.8865285282,
2.6225346047,
0.2566242753
],
[
1.4986238033,
0.9219723906,
-0.8496671485
],
[
0.7361948864,
-0.8873867771,
0.4952311837
],
[
1.1949879449,
0.1664250215,
1.8382360232
],
[
-1.9905946286,
-0.6861286426,
0.2305627312
],
[
-3.6204315006,
1.4760795684,
0.0770366139
],
[
-3.6090496925,
2.4588236595,
2.383688178
],
[
-3.0541815928,
0.8109952699,
2.7264301693
],
[
-1.483042953,
3.3334962424,
2.8781526773
],
[
-0.852076539,
1.7178853281,
3.2319275067
],
[
0.0582116288,
2.9960312193,
0.9234826281
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5362"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3751/MD_1222561305583886287583751.json
| null |
{"dipole-moment": 1.8704, "electronic-spatial-extent": 1136.985, "enthalpy": -422.552914, "heat-capacity": 30.212, "homo-energy": -0.24395, "homo-lumo-gap": 0.24814, "internal-energy-298K": -422.553858, "lumo-energy": 0.00419, "polarizability": 75.73, "zpve": 0.15923, "hash": "12225613055838862875837513621076593959749845498646330287348213362454058510106386614685286073083224322681142576333865554694813645533929723326885092626713670", "id": "MD_1222561305583886287583751"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9763658135879506813511327
|
9763658135879506813511327734704325979599814556023306621574162871164964817694588324933626045843762070018380055773712527990687459868695681612134846197244727
| 2025-04-16T18:42:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.01275
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9854961501681217692411036
|
9854961501681217692411036005120975066184765299672924555141818435081210933338405076704563163766418649471446334287205651137981717766794782102996338737178316
|
10023760748058511664829504252875216664268145582501688506376564180914133425291140014418383623261965919433549938229435243357369349358015591538538863809647177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.507248393,
0.1050937605,
1.1976886677
],
[
1.6194842297,
0.2531316144,
-0.0410149464
],
[
2.2956096065,
-0.1038788746,
-1.3446480541
],
[
3.6212336987,
0.5448932021,
-1.9012944863
],
[
3.5190457302,
-0.6580298818,
-2.8611877806
],
[
2.9752178519,
-1.4872824804,
-1.6798925234
],
[
2.3052189047,
-0.3544718741,
-3.6167186969
],
[
1.4498271199,
0.0268500019,
-2.6124976481
],
[
0.3174411461,
0.3688883987,
-2.7768578109
],
[
2.8552116457,
-0.9256842198,
1.3232567588
],
[
3.389476368,
0.7514614333,
1.1408060747
],
[
1.9557621507,
0.3791058535,
2.101561441
],
[
0.7238910112,
-0.3715085702,
0.062516016
],
[
1.2508764611,
1.2833184496,
-0.1173747015
],
[
3.5656420072,
1.5435188915,
-2.3406020885
],
[
4.4528137554,
0.4693323209,
-1.1981259768
],
[
4.298464169,
-0.9804861068,
-3.5466815349
],
[
2.3318965489,
-2.3375071649,
-1.9177781828
],
[
3.7427058222,
-1.7644404938,
-0.9547549768
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5021"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3116/MD_2715202352069588162933116.json
| null |
{"dipole-moment": 4.2204, "electronic-spatial-extent": 1101.7212, "enthalpy": -422.575831, "heat-capacity": 30.978, "homo-energy": -0.25969, "homo-lumo-gap": 0.27498, "internal-energy-298K": -422.576775, "lumo-energy": 0.01529, "polarizability": 74.35, "zpve": 0.157772, "hash": "2715202352069588162933116738622645740256860447922070594770463364261760370046462847540857485972104517088125148932991918178274358706513696999545553931854878", "id": "MD_2715202352069588162933116"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9763207693927643980649567
|
9763207693927643980649567215155372021714186179611509988598944160116336989194900424029218641322889947732477336502024015522923359641365945012567215167155614
| 2025-04-16T16:55:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.106583
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1118380578770107980800890
|
11183805787701079808008904364383264033365261468351071266666525376514059434049964292371582155145914985749392620628659966324715778106949232328442802604824097
|
11997162442745284201353481084504785219789596095488922386585611214334635489260345813247383448244049921304763284016785410649412912623445911143108431089955057
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4048864421,
0.4395862743,
1.1392387195
],
[
-0.9444925077,
0.9020625152,
1.0965974634
],
[
-1.0571843813,
1.8627592754,
-0.0547166932
],
[
-2.2189753157,
2.1291063347,
-0.6479894956
],
[
-3.5039980999,
1.4687094683,
-0.2198384072
],
[
-3.281896896,
0.0389364611,
0.2666662441
],
[
-2.9546024149,
-0.8484441656,
-0.826330461
],
[
-1.6920225047,
-1.2094540649,
-0.2291232939
],
[
-1.9295121094,
-0.2680430901,
0.9683388199
],
[
0.5115701283,
-0.0916540026,
1.9349762661
],
[
-1.1730724693,
1.4485287478,
2.0291862123
],
[
-0.1340807324,
2.349511425,
-0.3538819158
],
[
-2.2637705395,
2.8538991171,
-1.4557361743
],
[
-3.9835487252,
2.0504103723,
0.5819005951
],
[
-4.2223647442,
1.4370026932,
-1.0465372952
],
[
-4.1664238835,
-0.3212067717,
0.8078543238
],
[
-1.6451852263,
-2.2782367123,
0.0131982079
],
[
-0.841317425,
-0.9437551137,
-0.8654672499
],
[
-2.0307807252,
-0.7822957237,
1.927987804
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3507"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5587/MD_4528315859811261008375587.json
| null |
{"dipole-moment": 2.38, "electronic-spatial-extent": 1035.609, "enthalpy": -422.54322, "heat-capacity": 30.533, "homo-energy": -0.2411, "homo-lumo-gap": 0.25664000000000003, "internal-energy-298K": -422.544164, "lumo-energy": 0.01554, "polarizability": 75.44, "zpve": 0.158559, "hash": "4528315859811261008375587384762342620074887635400612285284015472433403720481671409210641248867646855481918352779810891984584250379372485276684157412542029", "id": "MD_4528315859811261008375587"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9768145355608720764093734
|
9768145355608720764093734353047882250135103893019259794371517941176834005054654169628852068910613827587585631445567024407882682558432069266428805531928804
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.218558
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5211824660504692897951863
|
5211824660504692897951863211009613865034851078830423166570935478952012456433087732390972887393133521283980189604003171727214962327160093275217001302218254
|
5974624033908285558813096249024375076425465612997282552309960270253771597821856963209415601127067036284139000955014511486453407766233859538620507772074687
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.1971273857,
-2.0728298971,
-1.1974743191
],
[
-2.1433064685,
-0.9911268615,
-1.0783090395
],
[
-2.2039043217,
-0.0441723924,
0.0761160952
],
[
-3.2502802141,
-0.0025317273,
0.9760047025
],
[
-1.1780345495,
1.0834946142,
-0.1140072
],
[
-0.0942471192,
-0.0292498431,
-0.1196539819
],
[
1.1049291506,
0.0009879712,
-0.0980068082
],
[
-1.0963427913,
-1.1316269924,
0.0554821975
],
[
-0.8587718921,
-2.3981447968,
0.8270482807
],
[
-3.6429864868,
-2.3114290938,
-0.2293451718
],
[
-4.0028759073,
-1.7378975612,
-1.8597766461
],
[
-2.7820321312,
-2.9915634534,
-1.6234638111
],
[
-1.797096381,
-0.6077938487,
-2.0375970687
],
[
-4.015111026,
0.3922373415,
0.5414422049
],
[
-1.2710858316,
1.7230735804,
-0.9977053124
],
[
-1.063613153,
1.7039666361,
0.7801594596
],
[
-0.2126479763,
-3.0795800353,
0.263069182
],
[
-0.3607622929,
-2.182931031,
1.7772484907
],
[
-1.7914983025,
-2.9222300795,
1.0468108056
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2720"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3378/MD_1177150661372028565943378.json
| null |
{"dipole-moment": 3.8144, "electronic-spatial-extent": 1122.0376, "enthalpy": -422.543326, "heat-capacity": 35.507, "homo-energy": -0.23526, "homo-lumo-gap": 0.23022, "internal-energy-298K": -422.54427, "lumo-energy": -0.00504, "polarizability": 77.17, "zpve": 0.154138, "hash": "11771506613720285659433787477052560962472735854410684543957527121282070445768645553399191085481766761943983075184535219285601980668171881707357683584237951", "id": "MD_1177150661372028565943378"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9768864477851555422413240
|
9768864477851555422413240964168077036157089918280988835161288009841414042786249074964013848819826501020392686541242683331289576525431784581329777094898826
| 2025-04-16T15:44:34
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.000749
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6400752673138150879489148
|
6400752673138150879489148376499610168042046113171773675325086341141475013999251005765955317108124504528639048780434322396393065585223663040379354176304679
|
8177579241437522550337802418273362550932817973140901758548461360480486784846010677688215581576814143776003067370981049815677978816374309800339255145119655
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.2130122415,
1.8066003092,
-1.2645153259
],
[
5.3232028478,
2.0725574109,
-0.1930171129
],
[
3.9464676849,
1.4382059357,
-0.3905784581
],
[
2.9655001703,
1.7912460165,
0.7435604906
],
[
1.6160296059,
1.1839918014,
0.5751161
],
[
0.9026575608,
0.2657070813,
1.2828349608
],
[
-0.3427306521,
0.0905150117,
0.5927407749
],
[
-0.2916707821,
0.9153263996,
-0.482965775
],
[
0.8913786286,
1.5881108506,
-0.5104707431
],
[
6.3368085205,
0.8532946531,
-1.3132112137
],
[
5.7502257029,
1.7509667764,
0.7719203551
],
[
5.2304075089,
3.1638675535,
-0.1516126812
],
[
3.5368883169,
1.7673390183,
-1.3511123775
],
[
4.0514131062,
0.3460531763,
-0.4477947597
],
[
3.3670338703,
1.4550611626,
1.705893899
],
[
2.8722295538,
2.8840372918,
0.8079668883
],
[
1.2230188134,
-0.2260624641,
2.188250349
],
[
-1.1592948578,
-0.5590280738,
0.8663244722
],
[
-0.9737152807,
1.1366088289,
-1.2871050429
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0073"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1979/MD_8445088818340441489731979.json
| null |
{"dipole-moment": 1.7797, "electronic-spatial-extent": 1759.1469, "enthalpy": -422.571977, "heat-capacity": 32.599, "homo-energy": -0.21495, "homo-lumo-gap": 0.23527, "internal-energy-298K": -422.572921, "lumo-energy": 0.02032, "polarizability": 78.87, "zpve": 0.157236, "hash": "844508881834044148973197935945716068157422586659116039417398778806869647716383239742818296335556103745759938174947112019549154009930511961669709344914664", "id": "MD_8445088818340441489731979"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9770841249237971550675369
|
9770841249237971550675369122174596594602184061530319437418974688845678455561326078584925677154899682232367737975939993688136155089078292941225017663643532
| 2025-04-16T21:51:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.805217
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8449144137882686434119825
|
8449144137882686434119825869270810677960142967371024709989966584715351419535983536160397859838801981369870833918183648170503914032343661893520631843698017
|
5526948750451828426904276416665727983203009406806678787706713389567607843450293641681721086808327777231922825548255861834575050372446556852956868581576605
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4341392854,
-4.5565038173,
-0.7036148041
],
[
-1.4184922735,
-3.4506590784,
-0.3711086899
],
[
-1.8924645819,
-2.0798841932,
-0.9172170067
],
[
-0.9424318876,
-1.00969218,
-0.6375741579
],
[
-0.130610626,
-0.1579334793,
-0.3788840641
],
[
0.8879583489,
0.8278855441,
-0.016511299
],
[
2.1731891894,
0.2581350913,
0.1829359368
],
[
-1.2434595688,
-3.3690079353,
1.1346560822
],
[
-0.2512339488,
-3.6820371975,
1.7373727244
],
[
-2.0728339633,
-5.533478553,
-0.3712412655
],
[
-3.3989573727,
-4.3683911603,
-0.2186254953
],
[
-2.6067933486,
-4.6058749866,
-1.7830514403
],
[
-0.4414354551,
-3.6943496116,
-0.7982525281
],
[
-2.0605823177,
-2.1721354601,
-1.9971554757
],
[
-2.8696218523,
-1.8363504976,
-0.4768751939
],
[
1.0076464996,
1.5618722329,
-0.8213415667
],
[
0.5531304532,
1.3857563196,
0.8729292895
],
[
2.0697659949,
-0.480292581,
0.7929309709
],
[
-2.1515384243,
-3.0001333068,
1.6717063636
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4635"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4373/MD_7380561135595755531784373.json
| null |
{"dipole-moment": 3.3213, "electronic-spatial-extent": 1772.8143, "enthalpy": -422.522564, "heat-capacity": 36.974, "homo-energy": -0.25125, "homo-lumo-gap": 0.22519999999999998, "internal-energy-298K": -422.523508, "lumo-energy": -0.02605, "polarizability": 81.04, "zpve": 0.153266, "hash": "7380561135595755531784373577471930271062661447639317462246603419639526879075453315884905924986595973262350291621386306841235134444292275609297602667007669", "id": "MD_7380561135595755531784373"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9773821762604300046332881
|
9773821762604300046332881302617318005111151236283860385599577767053464389510790741587710428358740271876466795286564712721839702027112151506388137918853471
| 2025-04-16T20:33:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.787294
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3099167653130698366435993
|
3099167653130698366435993965216563200820302030250918395986759211961086220797712272541792233689881914177255454868632090725147499635666340440663046746961491
|
4598535552989742446304180660402955672731989044957630440889939118473485402308273308258980950686290140504270604569257316210071150348776390843666000267367
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.4664258035,
0.1597913358,
-2.0313352563
],
[
4.618082155,
0.8987399259,
-1.0112773284
],
[
5.3125461102,
1.6002854422,
0.1750126303
],
[
4.4825699951,
0.910923983,
1.1339517916
],
[
3.9164491401,
0.0618194903,
0.1011575346
],
[
2.4676945589,
0.0028557775,
0.1103300329
],
[
1.2634781946,
-0.0561846638,
0.0958943938
],
[
-0.1980903054,
-0.0648079755,
0.1034740901
],
[
-0.7791944829,
1.1053631172,
-0.4544145034
],
[
6.1864315996,
-0.5052723656,
-1.5417689332
],
[
4.8431044747,
-0.4477110769,
-2.6959103343
],
[
6.0297126077,
0.8617482032,
-2.6552744428
],
[
3.9006097209,
1.556409529,
-1.5071774471
],
[
6.3738626211,
1.3405319797,
0.2941409376
],
[
5.2015345088,
2.6878680965,
0.2455990848
],
[
4.3274712396,
-0.9563377983,
0.1760319192
],
[
-0.5708707659,
-0.8997375934,
-0.5003792643
],
[
-0.5510475431,
-0.2376366508,
1.1328747506
],
[
-0.3904235726,
1.8618471139,
-0.0028504658
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4624"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5235/MD_5724977559302443536055235.json
| null |
{"dipole-moment": 1.5047, "electronic-spatial-extent": 1815.4948, "enthalpy": -422.487747, "heat-capacity": 34.84, "homo-energy": -0.24885, "homo-lumo-gap": 0.27019, "internal-energy-298K": -422.488691, "lumo-energy": 0.02134, "polarizability": 82.18, "zpve": 0.155096, "hash": "572497755930244353605523511562825830341364700418539450726819869370979665659511497687652650194887112862975300443843897608104169922624061203545555012930495", "id": "MD_5724977559302443536055235"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3815360396113996692638669
|
381536039611399669263866965260205345430637854309675497641485132330387544021967596703427042292964759677780475759147831349844477783532656324302412777362592
| 2025-04-16T21:51:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.357001
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3205295120169474919637236
|
3205295120169474919637236070458310801120871560504311305702412493859158661034966344837054546785420380666019958567936691597215004183169813318374405613129781
|
5929529744639284145285374380940639600047422373305490381933105725657714225164915611442413764177953038590565109683939707779023456125816232389743718115307110
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5066316063,
-2.1533686811,
-0.6439358639
],
[
-0.3327123941,
-1.2405542504,
0.2573207496
],
[
-0.0812474403,
0.2581418702,
0.1475028743
],
[
1.3042124691,
0.8212969322,
0.1760757553
],
[
-1.221393488,
0.9534505405,
0.0533567706
],
[
-2.4465399056,
0.0852473797,
0.138069044
],
[
-3.4401115773,
0.3590250013,
-0.8234982333
],
[
-1.8285076429,
-1.3067093228,
-0.0616237993
],
[
-2.4349387703,
-2.238637159,
-0.5269219252
],
[
0.1231085353,
-3.1755021907,
-0.595910791
],
[
0.4563231211,
-1.8256115201,
-1.6869134741
],
[
1.5554462227,
-2.1608604939,
-0.3352895954
],
[
-0.1991774926,
-1.5653441737,
1.3024157399
],
[
1.8207873045,
0.5558232806,
1.1075942779
],
[
1.9141844419,
0.4224278444,
-0.6429646441
],
[
1.291475808,
1.9111179243,
0.0922544247
],
[
-1.2866021415,
2.0328767555,
-0.0235388636
],
[
-2.8817512815,
0.131510606,
1.1555036146
],
[
-3.7950616449,
-0.502022793,
-1.0863202907
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3431"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7228/MD_1216581495414414919337228.json
| null |
{"dipole-moment": 2.8631, "electronic-spatial-extent": 1212.6957, "enthalpy": -422.585652, "heat-capacity": 34.752, "homo-energy": -0.247, "homo-lumo-gap": 0.22114999999999999, "internal-energy-298K": -422.586596, "lumo-energy": -0.02585, "polarizability": 77.82, "zpve": 0.155052, "hash": "12165814954144149193372284309616197670024750900528946407872551595128411381958190814471960282857141222454283080422403460234498042408957944480940045387891146", "id": "MD_1216581495414414919337228"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3820279834729275845837729
|
3820279834729275845837729206546574603081416072400021427017848951912270775980698041932808622381096559187048047564943419757932135430853326898656446583291284
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.164127
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3940028295133264713188684
|
3940028295133264713188684789214591614961802868106733195478320456737081994953999245332551628699141092739732220240380420781353532152352116454571296439547475
|
11263324842704693202070669314482607663102957146181501225817450616354856388165515677082280097224705111313354810043958478401292122094854033774280661356410701
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7204116392,
-0.2917965436,
-3.9930252474
],
[
-1.9659659698,
0.7481304823,
-2.8977446703
],
[
-1.3436887894,
1.9973949468,
-3.2141982244
],
[
-1.5503824846,
0.2745067848,
-1.5303082226
],
[
-1.3979658504,
0.9157177392,
-0.3315247895
],
[
-1.6331583015,
2.3650860296,
-0.0276303228
],
[
-0.9860641375,
-0.0974230296,
0.6013932064
],
[
-0.9238836802,
-1.2614011177,
-0.0918305282
],
[
-1.2605903329,
-1.056916259,
-1.3899729831
],
[
-2.2877762947,
-1.2070813563,
-3.8058369389
],
[
-2.0247978368,
0.1276964637,
-4.9547324671
],
[
-0.6603998735,
-0.5606552273,
-4.0466706783
],
[
-3.0358966116,
0.9938841123,
-2.8863692639
],
[
-0.3936939849,
1.8777278551,
-3.1003266373
],
[
-0.7834314479,
2.7985715311,
0.5118644415
],
[
-1.7804012046,
2.9356620244,
-0.9457255082
],
[
-2.5157079345,
2.4997468011,
0.6092798004
],
[
-0.7673688729,
0.0392934799,
1.6497303437
],
[
-0.6661881133,
-2.2742101168,
0.1713360403
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0004"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3661/MD_9646836610868664370203661.json
| null |
{"dipole-moment": 1.165, "electronic-spatial-extent": 1221.2049, "enthalpy": -422.578269, "heat-capacity": 34.394, "homo-energy": -0.2137, "homo-lumo-gap": 0.22952, "internal-energy-298K": -422.579213, "lumo-energy": 0.01582, "polarizability": 78.88, "zpve": 0.156027, "hash": "9646836610868664370203661386185602704430224986705323309831615728268680841573139030099059528009626814354779817214646130834951088821827273605414858226717256", "id": "MD_9646836610868664370203661"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3830238882227381343639712
|
3830238882227381343639712991672103660039503458487104015563907702736039871140706876648351258612021173782139230370452844264731930164194042888112180452458075
| 2025-04-16T16:51:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.514564
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1037216496524331362816686
|
10372164965243313628166868975395773593021923981099846763905173331271503736966271020017186126399129318787789344964200188086006997496304528850810364850857400
|
5492053299840784045084350757277879466147303068821922558360793708834030834719813571013831081703750264529139337960254368353789740265547183000608610570061993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1761452409,
-0.1976243832,
0.26694041
],
[
-0.9457596563,
0.4326932482,
0.8336094393
],
[
-1.1884804949,
0.3094779696,
2.3626291297
],
[
-1.566702519,
1.8064582662,
2.3935210135
],
[
-0.9975939937,
2.4692303575,
3.5050795509
],
[
-3.0171550299,
2.1565464868,
2.1696985003
],
[
-3.2378027067,
2.6813076323,
0.9624294178
],
[
-1.990649795,
2.7463300738,
0.1037880696
],
[
-0.9614883484,
1.9890210977,
0.954074594
],
[
0.9510299112,
0.0599824997,
0.7774793668
],
[
-1.8028956378,
0.0765237255,
0.2544792588
],
[
-1.9206174225,
-0.4210511374,
2.714203155
],
[
-0.2467742359,
0.1612830115,
2.9021825193
],
[
-1.2923386291,
3.3866430457,
3.4809723922
],
[
-3.7622552791,
2.0174728958,
2.946386173
],
[
-4.2029980299,
3.0260255616,
0.6049361925
],
[
-2.1413177276,
2.2693997865,
-0.8732392833
],
[
-1.7061367453,
3.786279631,
-0.1056842757
],
[
0.0480824589,
2.4068377412,
0.9463218864
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3823"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0263/MD_3436165507861352679740263.json
| null |
{"dipole-moment": 1.8494, "electronic-spatial-extent": 1083.9235, "enthalpy": -422.557914, "heat-capacity": 32.557, "homo-energy": -0.24675, "homo-lumo-gap": 0.25540999999999997, "internal-energy-298K": -422.558859, "lumo-energy": 0.00866, "polarizability": 75.92, "zpve": 0.157309, "hash": "3436165507861352679740263744014601645370728042063881115402675269431286353082239853692842362143121023986822658562603493817603979027370133313380411166590738", "id": "MD_3436165507861352679740263"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3833562360414509769480958
|
3833562360414509769480958329372542889026281216647519794375538004516286778357957442501319747312999692419407837588184062480404099509517112756386602841647368
| 2025-04-16T18:30:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.648507
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1972953728621735090572272
|
1972953728621735090572272678395494652468769737024815733747778000145306328898164366220946072310989191935858525694382819309664397771374593610287723269933458
|
6070438815486762995412068816623506996113152937594160540907350818347334690877964969998954605303387496932975931041538089021013659840941557333356255566372724
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2121700842,
0.3052739187,
-0.3103612321
],
[
0.9952678164,
-0.573801239,
0.6418900746
],
[
2.4327858233,
-0.4064633623,
0.4817894281
],
[
2.6274818417,
-1.8267457484,
0.3588737423
],
[
3.1193725209,
-2.5127333456,
1.6247782423
],
[
2.4405998553,
-2.0538475963,
2.799936517
],
[
2.0130112297,
-3.2880969535,
2.2200645156
],
[
0.7528621675,
-3.1480498185,
1.3816458953
],
[
1.0995816102,
-2.0883412169,
0.3189167795
],
[
0.4133740765,
1.3618391799,
-0.1075433575
],
[
0.4864591224,
0.0977755131,
-1.3495732904
],
[
-0.8636913233,
0.1341640511,
-0.1906389751
],
[
0.7082520442,
-0.3799002462,
1.6820638789
],
[
3.243537534,
-2.0855599722,
-0.509604964
],
[
4.1673358915,
-2.7670183966,
1.7622896946
],
[
2.1776533186,
-4.1723402334,
2.8323012982
],
[
0.5141038431,
-4.1098736628,
0.9135003403
],
[
-0.1077898527,
-2.8644292055,
1.9976602906
],
[
0.6924817065,
-2.3302493657,
-0.6643186082
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4078"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2923/MD_1013185845668381121532923.json
| null |
{"dipole-moment": 2.863, "electronic-spatial-extent": 1052.8175, "enthalpy": -422.527366, "heat-capacity": 29.499, "homo-energy": -0.23847, "homo-lumo-gap": 0.30632, "internal-energy-298K": -422.52831, "lumo-energy": 0.06785, "polarizability": 73.83, "zpve": 0.15818, "hash": "10131858456683811215329235336085397422871473839794643955750743727149792141458024521769667770582529009645082581686406222783029664141764378719304868833153789", "id": "MD_1013185845668381121532923"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3818920851393575750297780
|
3818920851393575750297780288249960432160227121165115870586088089053796892735325418554833119814203790885428453448550546420032261711145966178792310662491995
| 2025-04-16T19:04:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.026346
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3719532254797858955055032
|
3719532254797858955055032071350088100011798491447054931944554413250333893085061955404000774469451405384264346021592159910561236565682809367104214012572667
|
1865592564851632079247463188269771032091876491136808088244044557951637790552206695359996362216132766690894203592169871001619460829358387419278175926303299
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.4308809044,
-0.7336044963,
-1.3742405428
],
[
3.960502732,
-0.0791924282,
-0.083557122
],
[
4.8027264533,
-0.2830119627,
1.1816103742
],
[
4.7861397547,
1.0560851671,
0.5038093458
],
[
5.8909055727,
1.4765341165,
-0.2371895736
],
[
2.5343736937,
0.0025537162,
0.0893097033
],
[
1.3347807361,
0.0472035674,
0.2121974865
],
[
-0.1139542504,
0.167850945,
0.3597045921
],
[
-0.7007778482,
1.1252051405,
-0.5135952224
],
[
4.1280550862,
-1.7844746838,
-1.4023498565
],
[
3.9919390301,
-0.2305265476,
-2.2407337841
],
[
5.516802665,
-0.6717352476,
-1.4610789091
],
[
4.288615827,
-0.3999582869,
2.128229179
],
[
5.6970221665,
-0.8853292081,
1.0589284215
],
[
4.2239992976,
1.8559389777,
0.9836845749
],
[
6.6152969639,
1.6409044014,
0.3755911339
],
[
-0.6002974391,
-0.7853520267,
0.1228616856
],
[
-0.3533286314,
0.3900887927,
1.4126147341
],
[
-0.1783626039,
1.9310498632,
-0.4450844503
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4602"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0125/MD_8189720291790211473360125.json
| null |
{"dipole-moment": 3.0535, "electronic-spatial-extent": 1774.0701, "enthalpy": -422.495916, "heat-capacity": 37.464, "homo-energy": -0.23814, "homo-lumo-gap": 0.26931, "internal-energy-298K": -422.49686, "lumo-energy": 0.03117, "polarizability": 83.09, "zpve": 0.153889, "hash": "8189720291790211473360125900980526274771988060502483857563024381595970976410334648070291852392334694144731305044978927523493242645319104828060721769827538", "id": "MD_8189720291790211473360125"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9783402587246254345680469
|
9783402587246254345680469576876213576004826030204387417629136316396994622854117217197303230755956155865063696916429747046134892026674430833097682621204745
| 2025-04-16T16:51:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.590783
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9173771057624059776809975
|
9173771057624059776809975208930341102589555478495620983567859572908746288963711063886529847532504159492343574429198091019934536333961825455385453921536058
|
862949570463966049865591420619140564066986916535239984146584167053238884327976374729444647090111243291472535342960122302253620042946607939620804184274275
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3347630185,
4.0832667794,
1.3621368952
],
[
-1.0237147706,
3.3278608763,
1.4663275486
],
[
-0.1246692266,
3.2044106072,
0.2456358576
],
[
-0.8910703695,
2.0006689664,
0.691837895
],
[
-0.2017108927,
0.770495578,
1.2505077426
],
[
0.3705370858,
-0.0857379049,
0.1392919912
],
[
0.1767429249,
-1.2666480912,
0.0111623363
],
[
-0.3372206256,
3.432556282,
2.7824163333
],
[
0.7909856034,
3.0636036971,
3.0186864409
],
[
-3.0546442823,
3.7411294624,
2.1140936458
],
[
-2.1863221304,
5.159378437,
1.5053497587
],
[
-2.7908504231,
3.9418455233,
0.378686621
],
[
-0.4350355264,
3.7271188224,
-0.6525312774
],
[
0.9403892236,
3.2246091859,
0.4523897752
],
[
-1.7864121519,
1.7767804523,
0.1163327045
],
[
0.6320006003,
1.0817067493,
1.8920157143
],
[
-0.8837871111,
0.1552712305,
1.8447166114
],
[
1.0120929764,
0.4729261063,
-0.5811634294
],
[
-0.9568488657,
3.8942394705,
3.5837793052
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1662"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7903/MD_9632182744478654461087903.json
| null |
{"dipole-moment": 3.9152, "electronic-spatial-extent": 1447.93, "enthalpy": -422.555819, "heat-capacity": 34.842, "homo-energy": -0.24721, "homo-lumo-gap": 0.20959, "internal-energy-298K": -422.556763, "lumo-energy": -0.03762, "polarizability": 78.43, "zpve": 0.153547, "hash": "9632182744478654461087903222402765072236740289100867221732864823001745726444761370531064421164478773244169170324965259708382800321664995644953369490336248", "id": "MD_9632182744478654461087903"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9782662365144808687162490
|
9782662365144808687162490387582474643659010713042267016097484950110123780402167671584630807378805300810619356558236858428766545627582603109655295461044691
| 2025-04-16T21:12:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.99049
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6453811841546441873337715
|
6453811841546441873337715955471430035046285865904537815411225904568215442478125179203837565001072567847981229591146369477151763428009270310471100255130417
|
8822424982679210138604126889026853232840882317356734977088678381831039935204567249590589618952040519837723156898053400905891941711005024894213597567141317
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5846891318,
0.1778469363,
-0.5782428079
],
[
0.54601511,
-0.1996453391,
0.3174657728
],
[
-0.0588663749,
1.0101937472,
1.0116393179
],
[
-1.0804429034,
1.9488028226,
0.2699492374
],
[
-2.1749212611,
0.8524821549,
0.4849762476
],
[
-1.387400968,
0.9025603547,
1.8375129994
],
[
-1.4570247028,
2.4292376429,
1.6791998503
],
[
-1.1707117292,
3.5874380155,
2.5084016142
],
[
-2.5116376872,
3.2789649495,
2.0381508198
],
[
1.1898927892,
0.7204164254,
-1.2683841071
],
[
-0.2094552061,
-0.8133683195,
-0.1906281555
],
[
1.026103504,
-0.8397004599,
1.0659963559
],
[
0.7432663825,
1.5551313914,
1.5215111608
],
[
-0.9099388998,
2.5602783953,
-0.6171116431
],
[
-3.2059811924,
1.2082051769,
0.51867936
],
[
-2.0929295844,
-0.0589840859,
-0.1063154425
],
[
-1.5645625614,
0.3129062348,
2.7369676452
],
[
-1.0262800817,
3.4748051133,
3.5817687432
],
[
-0.7287101952,
4.4823942537,
2.0732032817
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9064/MD_7062802236977659037679064.json
| null |
{"dipole-moment": 0.252, "electronic-spatial-extent": 1271.5314, "enthalpy": -422.464614, "heat-capacity": 31.533, "homo-energy": -0.2589, "homo-lumo-gap": 0.32817, "internal-energy-298K": -422.465558, "lumo-energy": 0.06927, "polarizability": 76.12, "zpve": 0.156983, "hash": "7062802236977659037679064553015723150366046723834877504237009542604196316735906906674753488799673062718830814867189499679121314843884152370003309851149283", "id": "MD_7062802236977659037679064"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9787398614727090841757176
|
978739861472709084175717682889723716815952726463522506077974949796705513269768335709709858628307894228390760702824935281562467068446494199898096358926906
| 2025-04-16T21:21:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.177215
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2424179685269713142178770
|
2424179685269713142178770147768051246749005149381667300065958306211999960815716710970827487249748932460046145515559995547385704068281670673867235408475164
|
1109880571195421634802048511988707547562518340288259117735212486703588287844918419324107283680989435558181042233752156030105569958903215372820374512536123
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.624011092,
-0.6773716512,
-0.3051451388
],
[
0.7968270234,
0.491781148,
0.2574628467
],
[
1.4224660406,
1.8250683183,
0.0332201815
],
[
1.0547067689,
2.9313919947,
-0.6683932423
],
[
2.0981893957,
3.8981181459,
-0.4904685617
],
[
3.0358359362,
3.3144859345,
0.3005802491
],
[
4.3334302769,
3.7534140171,
0.882387647
],
[
4.2960746524,
3.9073332976,
2.2984191745
],
[
2.6350427177,
2.044734898,
0.6264843665
],
[
2.6189743631,
-0.7007655382,
0.1477210338
],
[
1.1327443318,
-1.6331314576,
-0.0998298874
],
[
1.7494644703,
-0.5813124307,
-1.3878344954
],
[
-0.196035463,
0.5073588379,
-0.2031557062
],
[
0.6392625824,
0.3369822862,
1.333168656
],
[
0.1472285821,
3.0458023968,
-1.2409132475
],
[
2.1427402387,
4.8973343209,
-0.8953088795
],
[
5.1309487366,
3.0513579009,
0.5909727382
],
[
4.5899632622,
4.733484443,
0.4717397735
],
[
3.9897090521,
3.0707726379,
2.6639752619
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0043"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3830/MD_1193013825249303339203830.json
| null |
{"dipole-moment": 1.9054, "electronic-spatial-extent": 1434.7613, "enthalpy": -422.57803, "heat-capacity": 33.552, "homo-energy": -0.21341, "homo-lumo-gap": 0.22605999999999998, "internal-energy-298K": -422.578974, "lumo-energy": 0.01265, "polarizability": 80.25, "zpve": 0.156645, "hash": "11930138252493033392038305613524795714575108396596019829499177052274180083464987329151487742363218899867889035642182767681296210073526249220887940694708014", "id": "MD_1193013825249303339203830"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9785098050536200961160321
|
9785098050536200961160321538519517754428033719845904128118769255715134786167945256537274787625556388226549668717250832588211581243168380558366657499775309
| 2025-04-17T18:16:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.578638
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4978362357092398885034555
|
4978362357092398885034555101519155543413184090361705150512159117443171993376462497395561817456384080594449488800150633424466164236960223145314399241844552
|
13189134539053013219872058894747380490413209093443653431650481135070174274921804615280043297439848623838450581299119496525640218454964125515944693649690744
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2364622417,
0.2891765679,
0.1716474496
],
[
0.0563462012,
0.1397149028,
0.1533194003
],
[
-0.6406008451,
-1.0347471161,
0.0399971691
],
[
-1.9353557057,
-0.3242618151,
-0.0366664177
],
[
-2.5885119081,
-0.5145054907,
-1.4128822125
],
[
-2.9328565651,
0.8079433262,
-2.1178513271
],
[
-1.7263544677,
1.7546587359,
-2.1428010135
],
[
-1.3567954389,
2.1951214685,
-0.7197938114
],
[
-1.1964219203,
1.0138271834,
0.2378646397
],
[
-2.5732915669,
-0.6673301333,
0.7798998894
],
[
-1.8762353439,
-1.0713400794,
-2.0312660581
],
[
-3.479503109,
-1.1430671808,
-1.3204477834
],
[
-3.275511721,
0.5908336774,
-3.1347744563
],
[
-3.770272272,
1.3030665281,
-1.6071874528
],
[
-0.8739710024,
1.2503443659,
-2.6173283841
],
[
-1.9449317695,
2.6386432371,
-2.7506764436
],
[
-0.4317296858,
2.7816550166,
-0.7135196481
],
[
-2.1474638138,
2.8529412702,
-0.3389096719
],
[
-1.3253464677,
1.3395375954,
1.2746111226
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0681"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0730/MD_9917063136281218159740730.json
| null |
{"dipole-moment": 4.2344, "electronic-spatial-extent": 1089.1871, "enthalpy": -422.597439, "heat-capacity": 29.227, "homo-energy": -0.26673, "homo-lumo-gap": 0.27906000000000003, "internal-energy-298K": -422.598383, "lumo-energy": 0.01233, "polarizability": 73.89, "zpve": 0.159956, "hash": "991706313628121815974073022738881644039308322394114499659153916413182738859757513276470521141996418553207926579387308971170326108334761337444358560399580", "id": "MD_9917063136281218159740730"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9788339899660261576856133
|
9788339899660261576856133779902141710978986786231122490321573174176402491384560848035754140095848901447951769613251970473047895736855549912165833218631417
| 2025-04-16T18:21:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.970717
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1464358460140037732191769
|
146435846014003773219176980822674544222036082888638484553498766219590547763883919725144324238467317432160711021160343383187984494104781927866801637269410
|
3148488691253401110111696489794733666249008189176592517584019025068717027006523906023722543358273877552259406543621276851568783408452093810024674710945256
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.7158938212,
1.4371034131,
-0.4645136019
],
[
3.1811882872,
1.3405868668,
-0.3945012175
],
[
2.742572142,
-0.0710759092,
0.077078376
],
[
3.3267179515,
-0.4023699551,
1.3330796808
],
[
1.2819217037,
-0.1919606732,
0.1198737005
],
[
0.0828815927,
-0.2513882758,
0.1863051504
],
[
2.5695112509,
1.7670574609,
-1.7358779949
],
[
2.5642574731,
0.7608781218,
-2.874530338
],
[
2.1367229169,
2.8865859441,
-1.8797231083
],
[
5.1468267522,
1.1493422752,
0.4965375581
],
[
5.1271377144,
0.7687200487,
-1.2289163546
],
[
5.0250586546,
2.4583174626,
-0.7018979227
],
[
2.8117586117,
2.0678183522,
0.3368974257
],
[
3.1448214194,
-0.8189194463,
-0.6170724318
],
[
2.8581519528,
0.0973640654,
2.0113909029
],
[
-0.976462712,
-0.3148939443,
0.2374186821
],
[
1.8183102307,
-0.0156934623,
-2.67042324
],
[
2.30210799,
1.2689369522,
-3.8031546072
],
[
3.532681587,
0.2621538133,
-2.9818695698
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1178"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8814/MD_1021308001627688787728814.json
| null |
{"dipole-moment": 1.4854, "electronic-spatial-extent": 1269.9289, "enthalpy": -422.531212, "heat-capacity": 38.583, "homo-energy": -0.24053, "homo-lumo-gap": 0.22572, "internal-energy-298K": -422.532156, "lumo-energy": -0.01481, "polarizability": 77.3, "zpve": 0.152124, "hash": "10213080016276887877288140411389737551378847378146104165862153372388905746799179880250572302431064806947124622371812421279967684810137738305405806918773208", "id": "MD_1021308001627688787728814"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9788013722557198117999492
|
9788013722557198117999492686302784684204165331596799930129758958226700440418849492370448869809932182850149686417421411180448076583303198733909801486357962
| 2025-04-16T16:55:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.540949
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1196627432825259455436928
|
11966274328252594554369287325729666383962860992989225225336988382215706390103609943972140613276436292589402264404848387012047547805844624039534319038414206
|
5598934178268418373019368889397015004286535015527470681798521086131512905735419851161164061390670371242423378138182164087719371282444495217789409150380396
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3839846451,
-4.7645127536,
-0.5190463508
],
[
0.2271105418,
-3.7828957909,
0.2670379829
],
[
-0.4641430426,
-3.1302676255,
1.4303481948
],
[
-0.141062503,
-2.3257014265,
0.1741825326
],
[
0.9087631762,
-1.24744152,
0.2006242936
],
[
1.3360076051,
-0.7023690995,
-1.2162041585
],
[
0.7895057043,
0.6707561876,
-0.8036493571
],
[
1.4921354776,
1.0702557682,
0.379371795
],
[
0.388899937,
0.1707945255,
0.5215214217
],
[
-1.3384260776,
-4.6662427247,
-0.4480572783
],
[
1.2805919934,
-4.0201251411,
0.3798790053
],
[
-1.5053425641,
-3.3835569711,
1.6097491391
],
[
0.1040820232,
-2.936927126,
2.3349555271
],
[
-0.9984426827,
-2.1115505144,
-0.4626350634
],
[
1.742847764,
-1.5431227592,
0.8453198154
],
[
2.400492593,
-0.7259973564,
-1.4603411771
],
[
0.7647674694,
-1.1732464808,
-2.0204370367
],
[
0.3763918725,
1.4603362024,
-1.4208242072
],
[
-0.4156740524,
0.465456106,
1.1865252915
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3792"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5269/MD_1321014222097951819315269.json
| null |
{"dipole-moment": 2.1316, "electronic-spatial-extent": 1434.7959, "enthalpy": -422.48232, "heat-capacity": 32.435, "homo-energy": -0.23711, "homo-lumo-gap": 0.3103, "internal-energy-298K": -422.483264, "lumo-energy": 0.07319, "polarizability": 75.57, "zpve": 0.155453, "hash": "13210142220979518193152691440290492953537804274624588498051403242029063602018315980346226731204614537056580890718147749851167246861826255555862535829708607", "id": "MD_1321014222097951819315269"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.