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_9336307467667923981381013
|
9336307467667923981381013901883400385788622766115539510033978064510503544176236403555412838121243930332908856355926074594451107339375486356550244137498146
| 2025-04-16T21:23:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.254712
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6792499246866989149434835
|
6792499246866989149434835965930645608061788994374065498742031522908522979520545853519309735970385797668374623047644941932051277745114710536990325567935470
|
2001123123364475797779914411237387459814867189618325696592454893121643314451075368393343330362286268085707328449008859132790412606405021463856410927305288
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3088814005,
-2.8317703208,
2.6146393168
],
[
0.2729812175,
-3.4073019405,
1.3566380691
],
[
0.951428617,
-4.7460426751,
1.2497925499
],
[
-0.276722546,
-4.4762406953,
0.4145237622
],
[
0.0588630332,
-3.5516227944,
-0.7938790828
],
[
1.4646152868,
-3.2551082816,
-0.795309658
],
[
0.5904702876,
-2.5220656461,
0.0937442647
],
[
0.6530035619,
-1.0315568068,
0.0246971038
],
[
1.8052380603,
-0.5212962188,
0.6797432547
],
[
-0.6480730752,
-3.626716069,
3.28626239
],
[
0.4329235692,
-2.2290476813,
3.1510352791
],
[
-1.1705403948,
-2.1863831596,
2.406031096
],
[
1.9202457203,
-4.8484150328,
0.7778947597
],
[
0.7789032174,
-5.4019391043,
2.0979671753
],
[
-1.1941784659,
-5.0439960526,
0.4989668507
],
[
-0.4646942845,
-3.4874713135,
-1.7408394577
],
[
0.6104018042,
-0.7240322125,
-1.0307849886
],
[
-0.2060761074,
-0.5902348202,
0.5401582896
],
[
2.5707517988,
-0.9268437848,
0.2575357955
]
] |
[
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_5110"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3237/MD_3493923149385861628953237.json
| null |
{"dipole-moment": 1.6314, "electronic-spatial-extent": 1091.3425, "enthalpy": -422.47307, "heat-capacity": 33.449, "homo-energy": -0.22762, "homo-lumo-gap": 0.28524, "internal-energy-298K": -422.474015, "lumo-energy": 0.05762, "polarizability": 74.58, "zpve": 0.155178, "hash": "34939231493858616289532373211506519986220015902442994644194548707303153311265119451916241514823306564323300378232412303081564063819486748508445089786467", "id": "MD_3493923149385861628953237"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9336473357183133166485115
|
9336473357183133166485115157896716152415862243615095665958992783974881153205155685412502382945178395321102641934412413437029817829248278677600562302270313
| 2025-04-16T15:42:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.659944
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5483431923447443885353748
|
5483431923447443885353748451631209150992544809739998169128046702689728685092581076552058789961825842124473252056442324505305482182686812926620104436957855
|
3397034163700997263670932282056523793660747902138603703350838856487045124223902163604568259646492758020064213311125017308044067056791401110655627519882515
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8486113165,
0.9478978846,
0.0743744667
],
[
0.857684361,
-0.5680525121,
0.2408658577
],
[
1.424438885,
-1.3687583233,
-0.9796162517
],
[
2.6085227168,
-1.8941661375,
-0.1176252901
],
[
2.3615178479,
-3.2107894219,
0.6605288032
],
[
0.9619915094,
-3.283431693,
0.9772335502
],
[
1.8027804813,
-2.4902203814,
1.8160104681
],
[
2.027605975,
-1.1201419994,
1.1239899303
],
[
2.7633773395,
-0.2785315394,
1.9550679899
],
[
0.6252510793,
1.4545411471,
1.0190095218
],
[
1.8124466028,
1.3260367404,
-0.2925857334
],
[
0.0930817454,
1.2511995422,
-0.6575994848
],
[
-0.1249397347,
-0.9140417918,
0.5715082702
],
[
0.7627053602,
-2.1422812507,
-1.3707907529
],
[
1.7464755848,
-0.7239013824,
-1.8021112773
],
[
3.6320975717,
-1.7365714328,
-0.4580770207
],
[
2.8942597618,
-4.1531104162,
0.5978314237
],
[
1.8064732303,
-2.697397133,
2.8807921792
],
[
3.032771136,
0.4958500605,
1.4503527098
]
] |
[
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_4070"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2061/MD_1289009782443711510982061.json
| null |
{"dipole-moment": 1.9035, "electronic-spatial-extent": 1021.0062, "enthalpy": -422.489977, "heat-capacity": 32.276, "homo-energy": -0.23764, "homo-lumo-gap": 0.29751, "internal-energy-298K": -422.490921, "lumo-energy": 0.05987, "polarizability": 73.88, "zpve": 0.155878, "hash": "12890097824437115109820610918836497652698293380035209159363487514758355572782362458301938074735255949507919986248257449796832594153939477763540173213236789", "id": "MD_1289009782443711510982061"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9331258582582976201245464
|
9331258582582976201245464090038986176095919861929882283658414290939483453653499578396710888036478215164815867407575400547695291476076905773289724170160840
| 2025-04-16T17:19:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.068931
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5109251914143178222113513
|
5109251914143178222113513915727017786571867578405339850022595665776885544522742438623548697048022470978257048046439526264360281759630533955984555176443293
|
7431075424718881950268809782441950218756027673724062545872885539174953713135855477135996249306324329510868975960105412095550575876222382399146421234581353
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2098742215,
0.4385665321,
-0.0313414309
],
[
1.2999898168,
0.8803380423,
0.7818088773
],
[
1.5882097581,
0.3983466822,
-0.5324600146
],
[
2.3767998409,
-0.8669435192,
-0.5945486861
],
[
2.1273395417,
-2.126405245,
0.2747010866
],
[
3.5328976679,
-2.4923938263,
-0.2996665926
],
[
3.8699385322,
-0.9744220861,
-0.1780288447
],
[
3.200042849,
-2.57198147,
-1.794370264
],
[
2.3783261795,
-1.3887683528,
-1.939006448
],
[
-0.270171051,
-0.4827878952,
0.2927952538
],
[
-0.4635343227,
1.2213872021,
-0.3764621445
],
[
1.9036050642,
1.164877883,
-1.2413107838
],
[
2.1423451207,
-1.9173650305,
1.3445495749
],
[
1.2776817633,
-2.7578205353,
0.0024143296
],
[
4.1593846288,
-3.2742790379,
0.1267089405
],
[
4.0487548348,
-0.6559598574,
0.8494068624
],
[
4.608518983,
-0.5481350566,
-0.8616112921
],
[
4.0799051451,
-2.5003375605,
-2.4443796752
],
[
2.6234690761,
-3.4629450091,
-2.0693056887
]
] |
[
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_0430"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4095/MD_4694234795986688664344095.json
| null |
{"dipole-moment": 1.2976, "electronic-spatial-extent": 1092.6238, "enthalpy": -422.505476, "heat-capacity": 29.37, "homo-energy": -0.24122, "homo-lumo-gap": 0.32413, "internal-energy-298K": -422.50642, "lumo-energy": 0.08291, "polarizability": 74.7, "zpve": 0.158094, "hash": "4694234795986688664344095936594788212045517722849652900697299594983779716122335164946456407354495146484680776230845774846412228922678941520637657425797830", "id": "MD_4694234795986688664344095"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9339233976953210723324339
|
9339233976953210723324339848948110205881311041095993081011770980773903272282566579526814552942692589507540234410830232312168721819774758393983144469613157
| 2025-04-16T18:30:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.53695
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6597731548215073798236830
|
6597731548215073798236830405679478068485064251194772218864826259230377959471689679695951706702686273495310302178045054764784168619631037409741077768856703
|
10402043525822808406649708960896727597358769934984302502463675266654673278649361425458422945879436838266546228968072407593108501468833658440394147890370529
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4252431072,
0.7482388692,
2.4229390643
],
[
-2.6275663573,
-0.1650327887,
1.3582025062
],
[
-1.6307857322,
-1.3725995326,
1.3394517818
],
[
-0.9384572251,
-1.2548228824,
-0.0494055013
],
[
-2.0905068955,
-0.6849208782,
-0.908989059
],
[
-2.3517475029,
0.532018529,
0.0092005554
],
[
-0.9562434775,
1.186076175,
0.0703057323
],
[
-0.0200155944,
-0.034863404,
0.0535250201
],
[
1.181455743,
-0.0283574631,
0.1155006276
],
[
-2.5882346652,
0.2881065413,
3.2517148037
],
[
-3.6640062249,
-0.5314228393,
1.3726695208
],
[
-0.9220050148,
-1.3056178186,
2.1699083305
],
[
-2.1543069237,
-2.3298925804,
1.4177925541
],
[
-0.42749059,
-2.1551110384,
-0.3878584138
],
[
-1.7826043207,
-0.4002732273,
-1.9195611366
],
[
-2.9443437456,
-1.3656467243,
-0.9819185632
],
[
-3.1498479702,
1.20766874,
-0.3000860465
],
[
-0.761120535,
1.8035827502,
-0.8136006906
],
[
-0.7883663406,
1.7995860227,
0.9567147139
]
] |
[
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_4180"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2048/MD_2697776362284954507732048.json
| null |
{"dipole-moment": 3.563, "electronic-spatial-extent": 1004.4821, "enthalpy": -422.596487, "heat-capacity": 30.314, "homo-energy": -0.2295, "homo-lumo-gap": 0.22343000000000002, "internal-energy-298K": -422.597431, "lumo-energy": -0.00607, "polarizability": 73.88, "zpve": 0.159204, "hash": "2697776362284954507732048829731572063683798701687855138124026443833074418697218982748635870273787036592355229336888657338387555862332490406908205201317776", "id": "MD_2697776362284954507732048"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9339861124624811029939259
|
9339861124624811029939259520585010373892770826293213795779286423451392302315361126874693916362380824671074562457449507336629735456457991999451363111667744
| 2025-04-16T16:54:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.848057
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2781103390059340271855296
|
2781103390059340271855296127159007312920097505139700458010305484652391873737925526030142295834427632221940225226969283566451383798331744101337729605310262
|
11054374264304663196604645429527930079254144460782134906261664660994003471928714099919032765219994595936557778899276146423451864994418031365962133650446692
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9152758277,
1.0404615453,
-0.0010632542
],
[
0.9180151584,
0.5346680181,
1.4302653212
],
[
1.4773055529,
1.5814258825,
2.3999203551
],
[
0.34935943,
2.5701734669,
1.9075779392
],
[
-0.1597434929,
1.4717032405,
0.9721240269
],
[
-1.4958650375,
1.1047576454,
0.8768464478
],
[
-1.6546821971,
-0.3148796606,
0.9894913743
],
[
-0.7320831478,
-0.9444419313,
2.0382476518
],
[
0.6543425115,
-0.8014146097,
1.7055293396
],
[
1.6676128866,
1.742566101,
-0.3530048457
],
[
0.6157295105,
0.2905257296,
-0.7241978588
],
[
1.3420773537,
1.3010805866,
3.4467590688
],
[
2.5166182724,
1.8860649528,
2.2437934883
],
[
-0.366891511,
2.7985816293,
2.6991721132
],
[
0.6727408492,
3.5012924925,
1.433349723
],
[
-2.6994259381,
-0.4836259182,
1.2665142779
],
[
-1.4768165992,
-0.7955636075,
0.0155191608
],
[
-0.936068692,
-0.4967407484,
3.0228810519
],
[
-0.9274661272,
-2.018752325,
2.0980235688
]
] |
[
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_0116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6734/MD_5619343889957948338746734.json
| null |
{"dipole-moment": 0.7735, "electronic-spatial-extent": 952.335, "enthalpy": -422.498638, "heat-capacity": 29.609, "homo-energy": -0.21839, "homo-lumo-gap": 0.30215000000000003, "internal-energy-298K": -422.499582, "lumo-energy": 0.08376, "polarizability": 73.89, "zpve": 0.158489, "hash": "561934388995794833874673497304591692456076824285702160844513887651679557283560711065253012233445654887624691275392647657708940235164141172839258493745737", "id": "MD_5619343889957948338746734"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2821198686272778014861128
|
2821198686272778014861128216168509778265918262544726082905471822867575624876841630525050147160940141113369720395918491465263853982475497843825223593164294
| 2025-04-16T17:56:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.944757
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7349068401613303033043340
|
7349068401613303033043340807472814942260745574926713487366409767257713293318382404390085202399645037443420315672442161052744011688263134868936486313235953
|
141867059046564523110618025650584663152911296854342631645886051663748412131116412491682598500340751223198315424929094639803581025806570121418191324327448
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1219538959,
2.6342176306,
-3.7042229215
],
[
1.1724323937,
1.862870366,
-2.4181834073
],
[
-0.0166075649,
1.6440076465,
-1.5307726915
],
[
1.1938626111,
2.3512800537,
-0.966458432
],
[
2.3240240539,
1.3635142667,
-0.6077725903
],
[
3.5396868587,
2.0111234598,
-0.3614296092
],
[
2.2366919038,
0.8024593316,
-2.0795655559
],
[
2.038879975,
0.3903193833,
0.5114116012
],
[
2.8149692016,
0.221094901,
1.4238565914
],
[
0.8178132213,
1.9918795409,
-4.5397516643
],
[
0.4016946651,
3.4566113437,
-3.642105115
],
[
2.1001950422,
3.061266833,
-3.9507736924
],
[
-0.8633127686,
2.2978927723,
-1.7174255192
],
[
-0.3040858146,
0.6468596169,
-1.2065444225
],
[
1.1519258696,
3.3581720482,
-0.5681275961
],
[
3.8796582157,
1.618316995,
0.4590832485
],
[
3.2020690176,
0.9834615425,
-2.5548920049
],
[
1.9470765647,
-0.2447392538,
-2.2232846318
],
[
1.0823668982,
-0.1641142379,
0.4612940026
]
] |
[
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_1921"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7065/MD_6499758069675013269267065.json
| null |
{"dipole-moment": 2.5895, "electronic-spatial-extent": 1215.4525, "enthalpy": -422.53526, "heat-capacity": 33.957, "homo-energy": -0.2472, "homo-lumo-gap": 0.21008, "internal-energy-298K": -422.536204, "lumo-energy": -0.03712, "polarizability": 76.92, "zpve": 0.154925, "hash": "6499758069675013269267065488172931559235290030900504177830916989813482664553252973183902646290117997124278313560828925720272990751751475879783106740708429", "id": "MD_6499758069675013269267065"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2821818168738393211359322
|
2821818168738393211359322593162382015058546642232426562866355096374415533363868464281233592678476972891721848379408084901309392699943649467899543105047401
| 2025-04-16T20:10:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.572813
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2501933122695578830248348
|
250193312269557883024834845168218259722317371855607748970698212163454315195534939207791959296530603358016912985474522514950040019353700071424554828569766
|
6468095938246711101593855823678444229560766755411253629023060020870820852224351995147875102400466103281734104681186218618665413000970288270992806699844177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8855657786,
-0.4428057951,
0.9611500896
],
[
0.8568958029,
0.2617858493,
-0.4030185694
],
[
1.6031980335,
-0.4976187291,
-1.4483304493
],
[
1.2125928744,
-1.8392406132,
-1.7745167104
],
[
2.1041872434,
-1.7280694802,
-2.9220209916
],
[
3.5252463547,
-1.7534913532,
-2.3007597492
],
[
3.125034063,
-0.3904998079,
-1.729843091
],
[
3.9276657243,
0.5838334136,
-1.175909201
],
[
2.0939371579,
-0.1598852927,
-2.824455549
],
[
0.4800613548,
-1.4549352834,
0.8803760212
],
[
1.9083265653,
-0.5253809672,
1.3449182857
],
[
0.2935607524,
0.1073037471,
1.6980930707
],
[
-0.1815097076,
0.4000855204,
-0.7271675929
],
[
1.3033260802,
1.2601864427,
-0.3294976526
],
[
1.8151471563,
-2.3490703708,
-3.7663239901
],
[
3.7464850505,
-2.5843274922,
-1.6227341921
],
[
4.3037421146,
-1.6482123781,
-3.0608875018
],
[
4.0757662519,
0.3679310679,
-0.2481139574
],
[
1.9121226288,
0.6498852819,
-3.5173909594
]
] |
[
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_5229"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0180/MD_2922245668419006049050180.json
| null |
{"dipole-moment": 0.7545, "electronic-spatial-extent": 1068.1881, "enthalpy": -422.485618, "heat-capacity": 32.73, "homo-energy": -0.21462, "homo-lumo-gap": 0.27075, "internal-energy-298K": -422.486562, "lumo-energy": 0.05613, "polarizability": 74.61, "zpve": 0.155714, "hash": "2922245668419006049050180927325617445080492146669052042601582252866439546919163051012305569054938507809004475176827506826237864359798727859510547656526151", "id": "MD_2922245668419006049050180"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2826586317682673533441171
|
2826586317682673533441171468080912503946191173127473434210125042122659681552314987719225846274875103804431614330936641185325349753886014293321370934532696
| 2025-04-16T20:09:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.531707
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3381460546666816285193342
|
3381460546666816285193342780741628616422086787570251607292386293213747254965189472394070792154754196967841589708954017634002237013615092999809122221256033
|
8052620440559474193647611624429104097436484831990152956913987666192332425008831796194946852585625012298584447527311015428260956728769891313645216809496561
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4637730113,
0.1408803444,
-0.1488537036
],
[
1.2170934819,
1.6497262203,
0.1561682503
],
[
1.5127209535,
2.1051757887,
1.5907649159
],
[
0.74470067,
1.2747168714,
2.6467444388
],
[
-0.5916136427,
0.7639351353,
2.0768030715
],
[
-0.4238782345,
-0.4622716256,
1.3687872416
],
[
-0.049998849,
-0.1303104557,
0.0385778379
],
[
-0.3225210481,
1.4021432657,
-0.0199293458
],
[
-1.0978138054,
1.6876049198,
1.1285331375
],
[
1.7828771102,
-0.0285178878,
-1.1811590664
],
[
2.128898742,
-0.409231874,
0.5212419599
],
[
1.663200234,
2.3429734567,
-0.5610157361
],
[
2.589524415,
2.0743770953,
1.7868030646
],
[
1.2057864977,
3.1527526361,
1.6777984268
],
[
1.3193416495,
0.4059421425,
2.9818964115
],
[
0.5510004504,
1.8917012504,
3.5300853801
],
[
-1.3474981357,
0.6005065807,
2.8487106426
],
[
-0.5470170266,
-0.8224861478,
-0.6434247338
],
[
-0.8046399936,
1.8301761835,
-0.8976135532
]
] |
[
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_0206"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4746/MD_1037472413919962759304746.json
| null |
{"dipole-moment": 1.5716, "electronic-spatial-extent": 866.1346, "enthalpy": -422.56233, "heat-capacity": 26.858, "homo-energy": -0.24811, "homo-lumo-gap": 0.32422, "internal-energy-298K": -422.563274, "lumo-energy": 0.07611, "polarizability": 72.28, "zpve": 0.1613, "hash": "10374724139199627593047463137410520376279869684272313196603366804492300287371149519900144488562198639960497599575970867312500631556831192834423907829000981", "id": "MD_1037472413919962759304746"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2823097561777588822338688
|
2823097561777588822338688082520233801929051078366141895497923920527542184523818366689938277982814110972102456377255799648007740725926516732445326236039251
| 2025-04-16T18:36:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.219374
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5377358506661274676476694
|
5377358506661274676476694339532350012131938248072234007428766450957517972349309730762969881707874198833953013430679366373005696337767289003884219322115077
|
833291426669816824321966710763798686215472335409009011902086600134336997893035090326117500901548447364397657063174282217843147467159646629667544546155734
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6539810647,
0.6604717232,
-2.5587392396
],
[
-2.6535976896,
-0.281320833,
-1.3691036212
],
[
-3.9925520994,
-0.7345509427,
-1.2354501831
],
[
-1.6150013569,
-1.4528050789,
-1.3755640833
],
[
-1.1123626119,
-1.0348907503,
0.0446053462
],
[
-2.0729081807,
0.2172603637,
-0.004621111
],
[
-0.8433093627,
1.1689983281,
-0.0434729462
],
[
0.0756578685,
-0.0694914285,
-0.0151141629
],
[
1.2627577968,
-0.21831102,
-0.0059610463
],
[
-3.0450534292,
0.1375687837,
-3.4368595356
],
[
-3.2967835995,
1.5244925137,
-2.3638982864
],
[
-1.6479708963,
1.0155415191,
-2.7945922527
],
[
-4.0474992727,
-1.3005629474,
-0.4578682949
],
[
-2.0984698116,
-2.4321977391,
-1.4026877726
],
[
-0.8572815476,
-1.4232193962,
-2.1630434321
],
[
-1.0995744365,
-1.8007540191,
0.8208494078
],
[
-2.8208287166,
0.4326482016,
0.7591712188
],
[
-0.7334215119,
1.8519113615,
-0.8894902063
],
[
-0.7284797276,
1.7524738104,
0.8766894114
]
] |
[
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_1540"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1680/MD_6889299776845160667941680.json
| null |
{"dipole-moment": 1.9861, "electronic-spatial-extent": 1148.1507, "enthalpy": -422.545183, "heat-capacity": 33.555, "homo-energy": -0.24179, "homo-lumo-gap": 0.21865, "internal-energy-298K": -422.546127, "lumo-energy": -0.02314, "polarizability": 75.34, "zpve": 0.15509, "hash": "6889299776845160667941680342826034321997778205596095375678739341185008020759189545046668684947068759911345879869511850675465272741784557202825221656156890", "id": "MD_6889299776845160667941680"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9354131219753029642760648
|
9354131219753029642760648873315591072359809421111812608126511806145435529357395901401245517337066677321308708974260332892733474568246318286779185159530293
| 2025-04-16T21:09:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.797562
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2351389535715561360482921
|
2351389535715561360482921356779335939616216625738795276582073898757920267078652930574139357509028761752031476322327520001627232557216201505927224672806454
|
11619261208562496336485676585870174749289231147400344540608746331107725751236335127926813042334631060189523343295673693134017932530201358978222913551694521
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2591034292,
4.0383336676,
-1.0375378607
],
[
-0.5350610791,
2.6288142899,
-1.5041385711
],
[
-1.8902481908,
2.0270275441,
-1.4065360861
],
[
-0.7933919708,
1.5268126878,
-0.4697998401
],
[
-0.2158858612,
0.1887327249,
-0.7455620156
],
[
-0.1448844956,
-0.2730918744,
-1.8681219895
],
[
0.33384113,
-0.609592344,
0.4379326556
],
[
1.7745579936,
-1.0315523185,
0.1812077261
],
[
2.6441547072,
-0.9840028226,
1.00969285
],
[
0.7876706273,
4.1650034454,
-0.7426557661
],
[
-0.4712364343,
4.7577138027,
-1.8360647869
],
[
-0.8852907401,
4.3025043379,
-0.1790095218
],
[
0.058720406,
2.282387222,
-2.3452157572
],
[
-2.6862342177,
2.6066557953,
-0.9511488147
],
[
-2.1952542099,
1.3290706644,
-2.177794471
],
[
-0.844974812,
1.833928683,
0.5684689375
],
[
0.2670940153,
-0.0913994386,
1.3959696155
],
[
-0.2581524207,
-1.5336148338,
0.4935468185
],
[
1.9559577221,
-1.3925906831,
-0.8518377025
]
] |
[
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_3763"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2902/MD_1903267531390225505172902.json
| null |
{"dipole-moment": 3.0959, "electronic-spatial-extent": 1586.9772, "enthalpy": -422.562202, "heat-capacity": 34.456, "homo-energy": -0.24545, "homo-lumo-gap": 0.20955000000000001, "internal-energy-298K": -422.563147, "lumo-energy": -0.0359, "polarizability": 79.81, "zpve": 0.154051, "hash": "1903267531390225505172902672416268589039189687070092626232668999931513036684215964804839592479216272215398190720386146217600178610306323048245067777954990", "id": "MD_1903267531390225505172902"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9357517267622983064698822
|
935751726762298306469882247750931092118796432852217098426318169448106035175352849591719578067219942544914457702142581301350285123060401850263419857118402
| 2025-04-16T18:21:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.032968
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1434646108139043165134551
|
1434646108139043165134551865114904954849997157197882515324319679301718566293443573646701960414267337938278143250098995222866972385307641288628291583344566
|
10229802880880919509660494711577704418413144792887830991255375216301556099567286897621976018510651421536409728253735071553563276097728024635143993296281597
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0932198114,
1.9906239761,
1.0920996602
],
[
-1.0695189108,
1.0601596642,
0.045033325
],
[
-1.1872863296,
1.7812952028,
-1.3196865475
],
[
-2.0387014523,
0.8892903453,
-2.2393390968
],
[
-2.9880589215,
0.1441052854,
-1.2780451799
],
[
-2.1255112387,
-0.12961267,
-0.0454958225
],
[
-0.9508809296,
-1.1487057622,
-0.2308004701
],
[
-0.0027449289,
-0.027686264,
0.1988270578
],
[
1.0503912689,
-0.0021971202,
0.7772411606
],
[
-0.3943916217,
1.7467812212,
1.7118500938
],
[
-1.7112028653,
2.7177158205,
-1.1000848413
],
[
-0.2142965749,
2.0470371406,
-1.7419363509
],
[
-2.5746407283,
1.4679154944,
-2.996278889
],
[
-1.4071820969,
0.1761304174,
-2.7808413962
],
[
-3.8260433996,
0.7942658319,
-1.0002737962
],
[
-3.411382728,
-0.7653967092,
-1.716166616
],
[
-2.6793607049,
-0.2954983596,
0.8788348455
],
[
-0.9350982032,
-2.0267142261,
0.4187785755
],
[
-0.8072401035,
-1.4766825185,
-1.264605532
]
] |
[
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_2492"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9702/MD_2052429013999582277649702.json
| null |
{"dipole-moment": 2.3908, "electronic-spatial-extent": 1048.5198, "enthalpy": -422.576396, "heat-capacity": 31.926, "homo-energy": -0.24448, "homo-lumo-gap": 0.21731, "internal-energy-298K": -422.57734, "lumo-energy": -0.02717, "polarizability": 74.94, "zpve": 0.157304, "hash": "2052429013999582277649702179431054940469845265653582227568827146115739997744318399269380313759723973670004026157842034543437104482703612587411531255939786", "id": "MD_2052429013999582277649702"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9357195901786487877793463
|
935719590178648787779346326431582102511972837531208600070637020190133790666050973643913704335718901260303836960915110875143871883480934185797234383666745
| 2025-04-16T22:04:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.463578
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7203380414910861535712320
|
7203380414910861535712320775517082479614040450738456839390475897461331171388298222580263176663106027585841528487669860962584031155501682827101481184876002
|
3150834337146343630374876719511002741810415639474835342329252375796441141631248984383917792573954142278065414561510856386750728209719856208926721294836088
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1351315453,
0.2119560706,
0.7165067305
],
[
1.6160512567,
0.1988050337,
0.4487218342
],
[
2.5209420425,
-1.0468987438,
0.4964163119
],
[
3.5322171407,
-0.143495198,
-0.2694320974
],
[
4.498906462,
-0.6401072548,
-1.1357888984
],
[
3.9067664696,
0.8927164569,
0.8167780073
],
[
2.4818661593,
1.4686513968,
0.8662521672
],
[
2.3513177064,
2.0171591809,
-0.4814564345
],
[
2.2841458943,
0.6421449463,
-0.8762017451
],
[
-0.0787054666,
0.0499411203,
1.7793895457
],
[
-0.2970986045,
1.1762275463,
0.4288143069
],
[
-0.3783730736,
-0.5732022366,
0.1515152738
],
[
2.8262977418,
-1.4632432237,
1.4618260205
],
[
2.1158516264,
-1.8379061412,
-0.1422799165
],
[
5.2186484742,
-1.0132448765,
-0.6157023937
],
[
4.2506395658,
0.4299749393,
1.7467178839
],
[
4.6195711744,
1.6476720956,
0.4786282791
],
[
2.1887219574,
2.161353853,
1.655377952
],
[
1.9508719279,
0.440770015,
-1.8934367974
]
] |
[
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_2090"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6269/MD_1062549121296754751426269.json
| null |
{"dipole-moment": 2.5676, "electronic-spatial-extent": 986.2752, "enthalpy": -422.520483, "heat-capacity": 31.387, "homo-energy": -0.23587, "homo-lumo-gap": 0.30799, "internal-energy-298K": -422.521427, "lumo-energy": 0.07212, "polarizability": 74.2, "zpve": 0.157067, "hash": "1062549121296754751426269117627033108882793340617238464770404008242046667639515290836113057955637423555294943086057122510422679952734473753112146265771751", "id": "MD_1062549121296754751426269"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9357314537604090649176993
|
9357314537604090649176993314264034544657192440867653768786497174719229514467332856173152011759908452055220297078691855283022137427090097584866628999762954
| 2025-04-16T18:26:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.105848
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8529104651076105575051752
|
8529104651076105575051752033476760517828833127219102467041308924359130701408677058090800534303093245032590852874973840958926013207430751757115929647028381
|
10695878215872970796539889971186806971347336495795995481570443550927150298416642672465303244643529580134409126079810735098196804601704193090945505518187348
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3820518431,
-0.3939829001,
0.4941783593
],
[
0.7190048834,
0.0691050854,
-0.7775397465
],
[
0.7737586533,
0.9838055848,
0.4391616483
],
[
-0.6790371011,
1.1689960043,
0.869597777
],
[
-1.3713727867,
-0.1295366544,
0.4192805366
],
[
-0.7627513161,
-0.2295098433,
-0.9906435237
],
[
-1.3678354507,
0.8120886374,
-1.7768828026
],
[
-1.1054014178,
2.1065649185,
-1.2737612483
],
[
-1.2823750363,
2.2397680772,
0.1221657597
],
[
0.9409490223,
-1.1754932543,
1.101557662
],
[
2.4662074097,
-0.4276674623,
0.4707125649
],
[
1.329194553,
0.2509365464,
-1.6547433456
],
[
1.4248983436,
1.8497298504,
0.4719130697
],
[
-0.8177761744,
1.4283197048,
1.9212595992
],
[
-1.135382291,
-0.9866636699,
1.0530373297
],
[
-2.4538104279,
-0.0074923317,
0.376240994
],
[
-0.9727259445,
-1.1601958378,
-1.521891172
],
[
-0.0892218777,
2.4200651428,
-1.555175569
],
[
-1.8340051142,
2.7729499618,
-1.7419519225
]
] |
[
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_0127"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8716/MD_2986746276191684329718716.json
| null |
{"dipole-moment": 1.8947, "electronic-spatial-extent": 900.7488, "enthalpy": -422.546684, "heat-capacity": 27.407, "homo-energy": -0.2499, "homo-lumo-gap": 0.33988, "internal-energy-298K": -422.547629, "lumo-energy": 0.08998, "polarizability": 72.61, "zpve": 0.161415, "hash": "298674627619168432971871636292837045779950041872934240959116721487950589861388726842268772730144730793258834648273679989101138394644139968106305041496344", "id": "MD_2986746276191684329718716"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9352146523421995416078999
|
9352146523421995416078999425801543376170645990011170719705869241442345061429405382113030850686948139069272511379775988942180514880655230002046265526295601
| 2025-04-16T17:26:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.121585
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5256466418153702892059454
|
5256466418153702892059454548160295606349188265986832954301678540040547585114969345572440915305424330005049036447565659525687591861224448431220058111252018
|
9313594704590171513109701437294228388741592496717117738249893633999375151535489404542634263785569890536136729474690829953631473595460148566773762037576137
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0433901196,
0.3066487428,
0.008854203
],
[
1.4212156594,
-0.0267576676,
0.0491769063
],
[
2.4175374563,
0.510632915,
-0.9447119538
],
[
2.2650634164,
-0.9811548932,
-0.8230158075
],
[
3.046196387,
-1.4547519604,
0.3846430726
],
[
2.4476112441,
-2.5966992597,
1.030941705
],
[
1.6733509463,
-1.7774273414,
1.9255394714
],
[
2.1883725691,
-0.4702871865,
1.2850293108
],
[
2.6168341021,
0.5641520959,
2.1118913699
],
[
-0.2444307048,
1.253752331,
0.5223744509
],
[
-0.3927906813,
0.4097449818,
-1.0233942374
],
[
-0.6518618624,
-0.4684472367,
0.4880535697
],
[
1.9809572791,
0.9480797218,
-1.836822279
],
[
3.3242057137,
1.0052427215,
-0.6067050738
],
[
1.9308431932,
-1.6123303226,
-1.6374367571
],
[
4.1368454182,
-1.5228607952,
0.340707409
],
[
0.5971612911,
-1.9809578271,
1.8705572577
],
[
2.0014264969,
-1.9023034104,
2.96917969
],
[
3.0960168453,
0.1881657309,
2.8584501922
]
] |
[
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_1985"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6402/MD_4099739652613749633826402.json
| null |
{"dipole-moment": 0.762, "electronic-spatial-extent": 993.6998, "enthalpy": -422.506774, "heat-capacity": 32.284, "homo-energy": -0.2421, "homo-lumo-gap": 0.30385, "internal-energy-298K": -422.507718, "lumo-energy": 0.06175, "polarizability": 74.74, "zpve": 0.156366, "hash": "4099739652613749633826402474867155235379376313612845983268565782865181558743593940530410558862703260011058333102324454806547025126096280104476232457324632", "id": "MD_4099739652613749633826402"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9360986825851809854102602
|
9360986825851809854102602405455738376621469627477833218476382346952970615658057868692720570213611229672749907908975391307205147614709021630814825460901959
| 2025-04-16T17:21:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.715275
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7102490666845775800834411
|
7102490666845775800834411200596800477975125183142445648312917190679228479357850025283887316882314913203905882017695312991402393515503186167238722357065023
|
6256869192602874098953274269327588269901923507283309495213774850685228308081812781751040132671952542446102684743068104476376800243802016420080542679977419
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.2087287842,
-1.3368024739,
1.1522134304
],
[
-2.2929327052,
-0.7055337123,
0.1265205084
],
[
-2.5323754637,
-1.1348305042,
-1.3596995476
],
[
-1.1710045309,
-1.8847339531,
-1.3482408142
],
[
-0.8299500449,
-1.2080157635,
0.0148537027
],
[
-0.0286546658,
0.0786836732,
-0.1315226645
],
[
1.1575419798,
0.1846238849,
-0.3005361295
],
[
-1.0252416657,
1.2430602076,
-0.0481282712
],
[
-2.2648990702,
0.7063834104,
0.3635958385
],
[
-3.2690816397,
-2.419579219,
1.0059040612
],
[
-2.8468727643,
-1.1387792593,
2.1654895392
],
[
-4.2173048812,
-0.921394865,
1.0601673488
],
[
-3.4224169364,
-1.7401225067,
-1.544811366
],
[
-2.5529383805,
-0.2756098469,
-2.0344382136
],
[
-1.2780688018,
-2.9663517949,
-1.2443249817
],
[
-0.4798788699,
-1.6839122178,
-2.1694950954
],
[
-0.4090965556,
-1.8380047095,
0.8013698846
],
[
-0.6882616957,
1.9953376212,
0.6726434061
],
[
-1.0858977843,
1.7303474188,
-1.035058036
]
] |
[
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_2336"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5168/MD_8891785991360997406255168.json
| null |
{"dipole-moment": 2.2064, "electronic-spatial-extent": 1055.5826, "enthalpy": -422.564528, "heat-capacity": 31.653, "homo-energy": -0.23724, "homo-lumo-gap": 0.21032, "internal-energy-298K": -422.565473, "lumo-energy": -0.02692, "polarizability": 74.68, "zpve": 0.156437, "hash": "8891785991360997406255168806254328152889033918001283389982875051958963713516054799046159588488036960117848688665653758915448996235440986604625475297578089", "id": "MD_8891785991360997406255168"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9364448938300896914609486
|
9364448938300896914609486575309237961730915315527035815771994463058693485104537526107118836800709185286377227308885649559684278073036442855264322404300317
| 2025-04-16T20:29:58
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.343649
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4768904978727181357173240
|
47689049787271813571732403405160595911695575207089074284683397665097851138245255516768672009854639931070539402577878551294335120557538560527655700119432
|
11078617732282478239268926538916182129757378745205042759116751623893988662202838861110392370076390798544388000075984800508472437338678734821996197181028642
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5011475991,
-1.1311248574,
-1.8960330797
],
[
2.2993003492,
0.0785416262,
-1.0097005814
],
[
0.867629806,
0.6360918529,
-0.7825975702
],
[
1.3064757721,
1.4321406331,
0.4557672861
],
[
1.6485799354,
0.3212978353,
1.3009305399
],
[
2.7834472098,
-0.0535089229,
0.5413572439
],
[
3.6337635533,
1.0605631941,
0.744232581
],
[
2.7846951967,
1.9826071892,
0.041228181
],
[
2.9833322488,
1.423939831,
-1.3759112404
],
[
1.9564633074,
-2.0004208119,
-1.5113311332
],
[
2.1435998305,
-0.9414097808,
-2.9140705043
],
[
3.5606818229,
-1.4017281039,
-1.9631418698
],
[
0.5078965964,
1.2188792763,
-1.6336947506
],
[
0.1192706518,
-0.1071676346,
-0.5027515215
],
[
0.6231977639,
2.1144050813,
0.9561144514
],
[
3.2274609823,
-0.9834621899,
0.8897941302
],
[
3.037118372,
3.0133214404,
0.2791603332
],
[
2.465966169,
1.9480531618,
-2.1827896275
],
[
4.0481754433,
1.3558626696,
-1.6045262982
]
] |
[
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_2226"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9737/MD_6224101204888158578479737.json
| null |
{"dipole-moment": 2.2544, "electronic-spatial-extent": 889.0474, "enthalpy": -422.555061, "heat-capacity": 27.935, "homo-energy": -0.25341, "homo-lumo-gap": 0.34343, "internal-energy-298K": -422.556006, "lumo-energy": 0.09002, "polarizability": 72.64, "zpve": 0.160111, "hash": "6224101204888158578479737425527426698295024274428186022768578411253000359094592664184704267730378113376852163301019023317826372293397617291255249487842742", "id": "MD_6224101204888158578479737"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2832560703687129292591178
|
2832560703687129292591178192892638752141285829141509760288813443122056967257704115491941536526516499773916153124836104501906355066271114728975151439221365
| 2025-04-16T18:31:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.194285
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1057041865577726118457284
|
10570418655777261184572841765392734873952221595995948128245021599877383441067263151794382067820872055566879138297030130482997312170099441036006454798793097
|
4110880744363449541888386395932593008997652918855817919222099352052069868761324123334527150041166698292941627273874216482483892057454428181868625518251938
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1012502412,
1.1775562272,
-1.1863850379
],
[
-0.5981820278,
0.4056436244,
-0.4080753393
],
[
-0.4486683317,
0.4905253666,
1.1101528718
],
[
-0.4315597658,
1.9355313236,
1.6288290683
],
[
-1.9068307609,
2.1515801683,
1.9250242579
],
[
-2.4847184972,
3.437168679,
2.4310505073
],
[
-2.7704717934,
2.989180236,
1.0140943996
],
[
-2.3722004685,
0.7912683975,
2.4077768013
],
[
-1.5669369619,
-0.1661022674,
1.7100547948
],
[
-1.2196002834,
-0.456204502,
-0.7381943998
],
[
0.4667206182,
-0.0596564952,
1.3742501848
],
[
0.1705300677,
2.0098379213,
2.5406721814
],
[
-0.0224843339,
2.6161069145,
0.87954695
],
[
-3.2930373117,
3.3863441731,
3.1539087735
],
[
-1.813390996,
4.2768598325,
2.5776350298
],
[
-3.770318836,
2.633977405,
0.7859041986
],
[
-2.2882542457,
3.5220194702,
0.2015781359
],
[
-2.2146335031,
0.6755427286,
3.4910580238
],
[
-3.4268696877,
0.5899684466,
2.1908947682
]
] |
[
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_0856"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2991/MD_7019428181732003734722991.json
| null |
{"dipole-moment": 2.1545, "electronic-spatial-extent": 1143.0332, "enthalpy": -422.544008, "heat-capacity": 31.46, "homo-energy": -0.23984, "homo-lumo-gap": 0.21345999999999998, "internal-energy-298K": -422.544952, "lumo-energy": -0.02638, "polarizability": 75.09, "zpve": 0.156445, "hash": "7019428181732003734722991322240474316437923427861004692027618819327707326657165894538673248589035371207109430454955697392127763275833075125686719904512881", "id": "MD_7019428181732003734722991"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2833616550365082486912263
|
2833616550365082486912263847817603389396350811199723051972695907807883548516370723420885226445621831917139738831203255184213498904050795776999247793211646
| 2025-04-16T15:42:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.945165
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7666921928984577652727233
|
7666921928984577652727233761187120954073013729456662531115341297329031801091051278557732101020921178515829280327638386897597587846026007483154612177156836
|
1599629399378194539756410457479809344031907728206278827240942201135544476116136323611746055887156157004526325619749689874180586405110590153103513147131404
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2783456921,
-3.6854530103,
2.4637957652
],
[
-1.6512843601,
-3.2966240574,
1.2768121716
],
[
-0.1470970326,
-3.2586286555,
1.2017477225
],
[
-0.9466413633,
-1.9722019618,
1.3034938476
],
[
-1.0288223616,
-1.0163202635,
0.14751988
],
[
-2.1013648008,
0.1248208555,
0.1395621303
],
[
-1.021061065,
1.1594409302,
-0.295655285
],
[
0.0412963538,
0.0954550227,
0.0299540422
],
[
1.2195758109,
0.1304001459,
0.2328693344
],
[
-2.1648717752,
-4.636831014,
2.5613775011
],
[
-2.1932934823,
-3.5537740105,
0.3655448276
],
[
0.4008247087,
-3.5652923454,
2.0855957552
],
[
0.3348136974,
-3.4970054505,
0.2594173988
],
[
-0.9287396181,
-1.5044887294,
2.2841824886
],
[
-1.0550064416,
-1.5697312471,
-0.8008866336
],
[
-2.9432463701,
-0.0131604968,
-0.5394971247
],
[
-2.4864128452,
0.3244932602,
1.1423146702
],
[
-1.0429925982,
1.3912757501,
-1.3656884055
],
[
-0.9459344447,
2.0974210877,
0.2596512635
]
] |
[
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_3797"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3966/MD_1038067882883129791493966.json
| null |
{"dipole-moment": 2.5151, "electronic-spatial-extent": 1431.5229, "enthalpy": -422.533446, "heat-capacity": 33.414, "homo-energy": -0.23315, "homo-lumo-gap": 0.21598, "internal-energy-298K": -422.53439, "lumo-energy": -0.01717, "polarizability": 77.11, "zpve": 0.155312, "hash": "10380678828831297914939668401878765115268407694753399394806307651251805780552157464613513027447958048328082223614644546235448176993199024716150936128867775", "id": "MD_1038067882883129791493966"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2836292547237527199760001
|
2836292547237527199760001424212427264399695299449028399208597282010864387429878455374828577961733900732694164546176027493575334541384958694514737634674570
| 2025-04-16T21:26:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.165033
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1272880571090891495984390
|
12728805710908914959843901209575135055907067678284982999847310176307619088108378059279587941432458941906872576164126266303742925718875016986965941106855416
|
5870546811293663341331418001229835638530878390977101724859016256819004051704889163828669436987313646881787344023907087380613572173029544238864949126073046
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.8450240828,
0.3319402603,
-0.0879224994
],
[
0.4757437844,
0.6771193712,
0.0788125242
],
[
-0.342888212,
0.3922348401,
-1.1468014457
],
[
-1.3756440139,
-0.4431897161,
-1.2854911803
],
[
-1.8622222581,
-0.5103332153,
-2.697915365
],
[
-0.8494518366,
-1.0750546856,
-3.6746096034
],
[
-0.9592612141,
0.4223573153,
-3.4725302642
],
[
-0.0165340302,
1.0827137232,
-2.4705782331
],
[
1.3760657908,
1.0176752032,
-2.8199254078
],
[
2.1141617102,
0.7193910612,
-0.9324935814
],
[
0.1021815413,
0.0975965695,
0.9293018592
],
[
0.3737947479,
1.7450167266,
0.3436672709
],
[
-1.7986259974,
-1.048965288,
-0.490778293
],
[
-2.9197671332,
-0.6036789625,
-2.9156782438
],
[
-0.0089944368,
-1.6228526506,
-3.258116491
],
[
-1.2108069077,
-1.4584883975,
-4.6230540563
],
[
-1.3330599196,
1.011520894,
-4.3005075414
],
[
-0.2139178816,
2.1603238074,
-2.4027850419
],
[
1.5465969439,
0.1183701338,
-3.1251881568
]
] |
[
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_5356"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2695/MD_3623782690451419027302695.json
| null |
{"dipole-moment": 2.8757, "electronic-spatial-extent": 1141.021, "enthalpy": -422.544512, "heat-capacity": 32.299, "homo-energy": -0.2382, "homo-lumo-gap": 0.23904999999999998, "internal-energy-298K": -422.545456, "lumo-energy": 0.00085, "polarizability": 76.65, "zpve": 0.158182, "hash": "3623782690451419027302695343637591758542642032761219609443100843738970536588744357432902605059366069939181334287620213295106346931771260206269262124367836", "id": "MD_3623782690451419027302695"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2836671626840668880419312
|
2836671626840668880419312999840349519760581964115529551927624295867155215816955661512690954144979394045262237324672891381970811114890267155286595942916264
| 2025-04-16T18:07:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.259402
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8220095158049321758490483
|
8220095158049321758490483423637883565543742460240946056783671290064310331371334538963068415430833482684178223125430079085987917947006748238040267540486058
|
7992893735998389389746156714687908483409204428604973051443478259007504282025806083718213620851697670606331698174695198167626317540076762845885817671123552
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.383841254,
1.238715519,
-0.1964397075
],
[
1.0151039305,
-0.246798277,
-0.0969813564
],
[
1.6612312847,
-1.0985478578,
-1.2211892728
],
[
2.8929850297,
-1.614648989,
-0.6992501377
],
[
2.7760489081,
-1.6705382113,
0.6877612423
],
[
1.5549218078,
-2.4009019562,
1.2746150251
],
[
1.7082701155,
-3.0001889657,
2.6132791062
],
[
1.2069878151,
-4.0392309909,
2.968873971
],
[
1.6194565355,
-0.8711801179,
1.1573148033
],
[
0.9890419464,
1.8037477662,
0.6538594968
],
[
2.4709371889,
1.3694685668,
-0.2147067048
],
[
0.9749464392,
1.6803169122,
-1.1105927968
],
[
-0.0739782518,
-0.3569549683,
-0.1252839344
],
[
1.0062318897,
-1.9290370774,
-1.5136598671
],
[
1.8981046762,
-0.5194469262,
-2.1177162389
],
[
3.7348025404,
-1.73716649,
1.1876103794
],
[
0.9140939157,
-2.9564432555,
0.5986804417
],
[
2.3540374727,
-2.4089591891,
3.3075050621
],
[
1.6489628116,
-0.2888023019,
2.0718086785
]
] |
[
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_4470"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4147/MD_1281024873298937652144147.json
| null |
{"dipole-moment": 3.6679, "electronic-spatial-extent": 1332.3253, "enthalpy": -422.547113, "heat-capacity": 31.706, "homo-energy": -0.23869, "homo-lumo-gap": 0.22028, "internal-energy-298K": -422.548058, "lumo-energy": -0.01841, "polarizability": 77.8, "zpve": 0.156658, "hash": "12810248732989376521441478846320862361085785530685138720410625321668517128910911263196310134464119956833318694026707317195751425339963858324177292625046803", "id": "MD_1281024873298937652144147"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2837193211304279818023154
|
2837193211304279818023154485980489398927288914484028982921563214475561320683811014970930731352912510547320833012456505185017242139705169702006019637052648
| 2025-04-16T18:26:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.122892
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4582245883972201474335709
|
458224588397220147433570957701616928335025776668485621584334149282533220210890875415404552701108158855582449883725217738506798010043184788590554074588843
|
6410184362466418212300498068670299511716442457886234926599337043473834001058194619905985671957951708569161353148705010177859790568042975908449847891758141
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.4449912064,
0.4880556294,
-2.6065531928
],
[
4.2739515752,
0.9629732763,
-1.1717385218
],
[
4.6809447888,
-0.0190714192,
-0.2406558835
],
[
4.8901392961,
2.3282053848,
-0.8051533789
],
[
3.5895566305,
2.9045394329,
-0.5470081667
],
[
2.9184726869,
1.6662924461,
-0.8460308331
],
[
2.1406229846,
1.1223128971,
0.3566542092
],
[
1.6002229307,
-0.202179818,
0.0719170606
],
[
1.196804342,
-1.2999659964,
-0.2114614049
],
[
3.7952961302,
-0.3726638545,
-2.8035461836
],
[
4.1826269218,
1.2754359006,
-3.3198779286
],
[
5.4814125767,
0.1851160441,
-2.7842864911
],
[
4.1100874813,
-0.789490509,
-0.3529986981
],
[
5.5184776349,
2.2986898754,
0.0912509235
],
[
5.4159644867,
2.8510548369,
-1.6123057835
],
[
2.246694319,
1.7737726444,
-1.7074640768
],
[
2.8151385088,
1.0737745861,
1.2171041848
],
[
1.3348621382,
1.8220670787,
0.60704805
],
[
0.8111202212,
-2.2633565357,
-0.4375528846
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1585"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8886/MD_1307859072592307768028886.json
| null |
{"dipole-moment": 1.8467, "electronic-spatial-extent": 1187.7597, "enthalpy": -422.503068, "heat-capacity": 35.821, "homo-energy": -0.2511, "homo-lumo-gap": 0.29264999999999997, "internal-energy-298K": -422.504012, "lumo-energy": 0.04155, "polarizability": 76.28, "zpve": 0.154072, "hash": "13078590725923077680288860700796324624604325338400270595783684818843412983605142898779276635451617062349844476263971421406383538797476281323199967447818563", "id": "MD_1307859072592307768028886"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2855280559729707909831938
|
2855280559729707909831938594002953570961525836481028828515502899615878331336868691728587845612922068589807416918809022124068118485279287903517458608020260
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.769208
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1453033144393987852788887
|
1453033144393987852788887010447292796087491364052704166632649478658701455533752390406852275850600371094606522537841627513476104017509076044504901121513568
|
5070005774587014379378442529612878047131506471673921835160658138158555435710251540985592100169904517392873400652254490527060654931074488047400550413608924
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0269601681,
3.5620880796,
-0.5011604875
],
[
0.7344569321,
2.6438072108,
-1.5346230432
],
[
1.9263771463,
1.9917547452,
-0.8038963283
],
[
1.4022143412,
1.4733840789,
0.5679519769
],
[
-0.0895025937,
1.1823860465,
0.3608877737
],
[
-0.1561059022,
0.4706751068,
-0.8938034445
],
[
-0.4023598457,
1.5568976523,
-1.7664007502
],
[
-1.5714513974,
2.1307484669,
-1.2084835835
],
[
-0.9362958179,
2.4933081244,
0.0295047273
],
[
0.7169444705,
3.9874528477,
0.2303552755
],
[
-0.5486462318,
4.3698340157,
-0.9567028319
],
[
1.0257699599,
3.1409641722,
-2.4606886273
],
[
2.3281805495,
1.1611446949,
-1.389383927
],
[
2.7337300115,
2.7182110459,
-0.6705164245
],
[
1.9185365342,
0.555132595,
0.8603533259
],
[
1.5597969134,
2.1984242295,
1.3733056654
],
[
-0.5396929401,
0.5687637526,
1.1428040825
],
[
-0.5721445957,
1.2000567509,
-2.7808511578
],
[
-1.6778348822,
2.7806186442,
0.7732444285
]
] |
[
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_0226"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4442/MD_9547558664759700533794442.json
| null |
{"dipole-moment": 2.1207, "electronic-spatial-extent": 841.3243, "enthalpy": -422.5721, "heat-capacity": 25.922, "homo-energy": -0.25113, "homo-lumo-gap": 0.33526, "internal-energy-298K": -422.573044, "lumo-energy": 0.08413, "polarizability": 71.45, "zpve": 0.162492, "hash": "9547558664759700533794442952068004609154779672110514837215268284492992055406541430915136307172741917193947571483976426810251591965249794827628467292124204", "id": "MD_9547558664759700533794442"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2850274227275706560531585
|
2850274227275706560531585802782450588659652125559307944109347738078859248677216337509662723305148834099746691166861023927935540000182658959177557442843874
| 2025-04-16T17:08:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.071635
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9585296154780763268511112
|
9585296154780763268511112783049735914498927875627031334681633505387443717991338415191966264432536143164705764779430114708854858312999888709198051617571600
|
12869196742854074985827745356563917391735843697479072034635766758112660879189343598384171797107352822264946638052567559071199970193021698144745355716958056
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8701676033,
2.8850178833,
-1.4390706279
],
[
-1.5439732704,
1.5126050073,
-1.2346934447
],
[
-2.785310536,
0.6310800314,
-1.4042600483
],
[
-2.5055309939,
-0.832372847,
-1.7532975672
],
[
-1.632991026,
-1.6444630288,
-0.8404712191
],
[
-0.7019226698,
-1.292935716,
0.057028598
],
[
-0.1786660984,
0.0299322976,
0.4743349478
],
[
0.8261753297,
0.0554574071,
1.1622097098
],
[
-0.8627725118,
1.3478494021,
0.1282590694
],
[
-2.466973843,
3.1548677834,
-0.7316670945
],
[
-0.827172726,
1.2857390057,
-2.0340831219
],
[
-3.3926113995,
0.6838792589,
-0.4896822555
],
[
-3.3858861496,
1.0663799112,
-2.2094553008
],
[
-3.4632519176,
-1.3583984592,
-1.8534757216
],
[
-2.0573709648,
-0.8840414565,
-2.758456466
],
[
-1.7609556032,
-2.7177396078,
-0.9811636245
],
[
-0.1581412794,
-2.0892729251,
0.5592214004
],
[
-1.6189105657,
1.5160243907,
0.9119567279
],
[
-0.1066445512,
2.1269059416,
0.2496041486
]
] |
[
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_4542"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6473/MD_3087036145764706380866473.json
| null |
{"dipole-moment": 3.7357, "electronic-spatial-extent": 1243.9672, "enthalpy": -422.57642, "heat-capacity": 32.472, "homo-energy": -0.23927, "homo-lumo-gap": 0.18703, "internal-energy-298K": -422.577364, "lumo-energy": -0.05224, "polarizability": 79.15, "zpve": 0.157789, "hash": "3087036145764706380866473425690802757739114905651301632496370006385592665504716963701016987567775563451775569138759934740251226901270833774051212791685349", "id": "MD_3087036145764706380866473"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2851129429669414535220651
|
2851129429669414535220651910239903524308596390074079408598313304986529351422545726373544901010802645830119299651171814733999457556247479917684495109966210
| 2025-04-16T18:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.617722
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9808413829682301882168960
|
9808413829682301882168960235848028369340407353538540095864960060018497694555070158648922997751844368450000360441150211546330198101341245285826768771078816
|
5760136615411143594618648120714227122583767432726774907434540438927377375484383449579344020926636883600398430747473710828666403024624375974056261527795052
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6024664397,
3.9695160849,
1.0046538351
],
[
-0.8292486736,
3.5265552779,
-0.2246316623
],
[
-1.2912923231,
3.9983135025,
-1.6317658061
],
[
-1.021530166,
2.574451523,
-2.1825864891
],
[
-1.0115789707,
2.0386847417,
-0.7319231099
],
[
0.0750615266,
1.0877280926,
-0.3353090864
],
[
1.0612913669,
0.8399741667,
-0.9947254791
],
[
-0.0393973959,
0.4152400052,
1.0417965249
],
[
-0.9429882941,
0.6126096865,
1.8117248843
],
[
-1.2851516218,
3.4201041548,
1.8961341873
],
[
-1.4554722674,
5.0390893881,
1.1919524123
],
[
-2.6763915275,
3.7965249022,
0.8739650827
],
[
0.2399504121,
3.7309448966,
-0.0981625664
],
[
-2.3584686768,
4.2416778362,
-1.6330883169
],
[
-0.7450037137,
4.8290051846,
-2.0842463356
],
[
-1.7620956279,
2.1454997818,
-2.8602767179
],
[
-0.0306736254,
2.4755949855,
-2.6315242187
],
[
-1.9794137449,
1.6584351907,
-0.3941393641
],
[
0.8073421328,
-0.2715573816,
1.2548063658
]
] |
[
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_4440"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2587/MD_9374821799387512291562587.json
| null |
{"dipole-moment": 1.3026, "electronic-spatial-extent": 1317.5894, "enthalpy": -422.557312, "heat-capacity": 33.572, "homo-energy": -0.24724, "homo-lumo-gap": 0.15394, "internal-energy-298K": -422.558257, "lumo-energy": -0.0933, "polarizability": 77.36, "zpve": 0.154858, "hash": "9374821799387512291562587716226552521206400059951224806537179518917753004111926376477622252496069701761626162432315452553502335173861847609245189555220916", "id": "MD_9374821799387512291562587"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2853478300575760464185801
|
2853478300575760464185801615826236686735570349338016199599498774177848835130474951253092587019668842188628184911651125714169113189928602039820854362807343
| 2025-04-16T17:18:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.922842
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3149965758695663094463158
|
3149965758695663094463158103487020575515895423353018637197663946304076364897530831823249353341927686506594176208487309159057076770748062158534358882220069
|
7337975161002019984005984583376046228313826413898073455410623933538770933692990335711059831330369794543775246592250580525041723872742884723569615892311569
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6185347857,
0.5671230664,
0.8228768588
],
[
0.2602008147,
0.7149215076,
1.1605236884
],
[
-0.6016624155,
0.034219413,
0.266968747
],
[
-2.0048281175,
0.2045994388,
0.7188757678
],
[
-2.951974775,
1.4059928568,
0.7637663321
],
[
-3.2661356482,
1.1599671927,
2.2393033291
],
[
-2.8619052503,
-0.3060492847,
1.9453008854
],
[
-3.906603707,
-0.7807177839,
1.0446552208
],
[
-3.3418438569,
0.0904026749,
0.0677609319
],
[
1.8399379637,
0.97913252,
-0.1749736477
],
[
2.2022897738,
1.1141386959,
1.5670519754
],
[
1.9312476231,
-0.4894501755,
0.8317361826
],
[
-0.492524007,
0.4338968991,
-0.7570318344
],
[
-0.333330746,
-1.0357942931,
0.2229467878
],
[
-2.858607418,
2.3435277674,
0.2306316792
],
[
-2.5379793406,
1.6551776303,
2.8855162749
],
[
-4.2864039818,
1.3167472763,
2.6029192542
],
[
-2.591713952,
-1.0250489431,
2.7155334168
],
[
-3.6438787452,
-0.0063531289,
-0.9670692503
]
] |
[
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_5947"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5442/MD_8749089322042379927785442.json
| null |
{"dipole-moment": 2.1183, "electronic-spatial-extent": 1297.7239, "enthalpy": -422.461177, "heat-capacity": 30.731, "homo-energy": -0.22968, "homo-lumo-gap": 0.30764, "internal-energy-298K": -422.462122, "lumo-energy": 0.07796, "polarizability": 76.07, "zpve": 0.15644, "hash": "8749089322042379927785442742614549875537323806613377531275019660377365767959135579463721097703648949428775989064010371333783127977059810104520221979721237", "id": "MD_8749089322042379927785442"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2854640605827067515307847
|
2854640605827067515307847997875291568636750626389529275543183554088866290018404009443675328809446393355135547209826963585294537349955427843660291447982382
| 2025-04-16T16:28:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.199619
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1119858394079472797563257
|
11198583940794727975632576782531344088077960441490327143069247865944938954982789803471130121770575889967070207426714965977998082499496919127063706589890535
|
11254052675373090367181992824576819425647226132637290771711827045948338403200027625509269928823604122568522128990863741396019274695224453665130620336226731
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0008739318,
-2.8975250973,
-3.439571271
],
[
1.4021606524,
-1.8470992288,
-2.418827915
],
[
1.6686551107,
-0.7066010227,
-2.741629628
],
[
1.4564132672,
-2.2824410548,
-1.0018657947
],
[
1.2053575686,
-1.2717100528,
0.1045103475
],
[
2.5423134778,
-1.9076939323,
0.050268895
],
[
2.4812823248,
-3.3202454212,
0.6367383695
],
[
1.4104189011,
-3.7013554872,
-0.4484538046
],
[
0.1209092314,
-4.0938950202,
-0.0299503867
],
[
0.8277976574,
-2.4198728988,
-4.4044472997
],
[
1.798561755,
-3.6420342821,
-3.5489213656
],
[
0.1045626425,
-3.4337059585,
-3.1105109551
],
[
1.1487010997,
-0.2552802527,
-0.2676300665
],
[
0.5019146341,
-1.5341979919,
0.8888870531
],
[
3.4412517734,
-1.3447875536,
-0.1655129046
],
[
3.4067285917,
-3.8908697847,
0.5357161955
],
[
2.1308938121,
-3.378161346,
1.672008172
],
[
1.8277205067,
-4.4243054717,
-1.1619806892
],
[
0.1755431616,
-4.9855759828,
0.3291799882
]
] |
[
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_4144"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0583/MD_7005844228268473651180583.json
| null |
{"dipole-moment": 3.7057, "electronic-spatial-extent": 1149.2263, "enthalpy": -422.543558, "heat-capacity": 33.914, "homo-energy": -0.23607, "homo-lumo-gap": 0.22547, "internal-energy-298K": -422.544502, "lumo-energy": -0.0106, "polarizability": 76.91, "zpve": 0.155358, "hash": "7005844228268473651180583640532306447453662291655942652967893703204610141135532253506655798656512119131251182053248486589440769129369094013956692235692968", "id": "MD_7005844228268473651180583"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2843829610257364399251479
|
284382961025736439925147916775386335449027306133805671090194962651748359564621835751166372677392233885990325103630459308042292042302760258972766309104006
| 2025-04-16T16:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.238831
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7414571297393010885543645
|
7414571297393010885543645750336945057407123413210027380715501462315770671406904966805949248099055767756039180845480038106061997460481412775219638812254184
|
8387393975625795310058381309068496885299916452577362363081551189629944175744031538687820477585651181932163901101048823312047637838649937493037094652918068
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4950866063,
-0.170858712,
0.1843980379
],
[
-1.8881886902,
-0.0069869145,
0.354575386
],
[
-2.6062981687,
0.2965458296,
-0.9801467632
],
[
-2.1499723594,
-0.9537272641,
-1.7696990553
],
[
-2.9390710243,
-1.9306143641,
-0.8618706168
],
[
-4.3631572073,
-1.4508465355,
-1.2294621881
],
[
-4.1185307606,
-0.0818451832,
-0.5725220424
],
[
-4.0036853852,
-0.5431966396,
0.7924945483
],
[
-2.7741693969,
-1.2592402009,
0.5947220439
],
[
-0.1144220459,
-0.3381128021,
1.0515316608
],
[
-2.1026527092,
0.7262048665,
1.1387357141
],
[
-2.450154262,
1.2797333918,
-1.420573129
],
[
-2.4964538999,
-0.9861230527,
-2.8048199311
],
[
-1.0682953124,
-1.0702623692,
-1.752042888
],
[
-2.7185278664,
-2.9944029231,
-0.92918964
],
[
-4.5312659796,
-1.4512158109,
-2.3086980994
],
[
-5.1857903402,
-1.9601369679,
-0.7252244063
],
[
-4.8722816623,
0.6997996608,
-0.6472122535
],
[
-2.5622875335,
-1.9141644687,
1.4393827618
]
] |
[
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_3275"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7846/MD_1311660067492311556237846.json
| null |
{"dipole-moment": 0.5533, "electronic-spatial-extent": 900.0375, "enthalpy": -422.551554, "heat-capacity": 27.61, "homo-energy": -0.2355, "homo-lumo-gap": 0.30493, "internal-energy-298K": -422.552498, "lumo-energy": 0.06943, "polarizability": 72.69, "zpve": 0.161372, "hash": "13116600674923115562378462108480091556857976299291089194997057748366693524383222899636300718949412629981634814279842189402740916246030989605032071613094181", "id": "MD_1311660067492311556237846"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2840302117268323524724451
|
2840302117268323524724451782429021929994011672116814860794254371686520173693107923098548122604174480595813879243245475595322019205943125395743232926893667
| 2025-04-16T16:51:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.977683
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8736150725522643402305160
|
873615072552264340230516074889669394722693502203417494495087147910121547356142127372413372525193021637618070608927597665665906899089804450391828251463977
|
11005133892458036212136250190423925269550101786242814518964286949824022245984145803359371827167409584239902012931324456025584474741780486282839130920045281
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.6187758909,
-1.1053613959,
-1.2132535416
],
[
3.3294945255,
-0.576738455,
-0.8913129041
],
[
3.0838531349,
0.8308789421,
-1.52032803
],
[
3.2288350227,
1.8595611613,
-0.3704246443
],
[
3.2008880663,
1.0016716769,
0.8708910508
],
[
3.2203871742,
-0.3016878154,
0.5962215063
],
[
2.3053812894,
-1.5932768605,
-1.3638631859
],
[
2.6296402496,
-2.9989196704,
-1.6268968277
],
[
2.4235019854,
-2.0731207542,
-2.6999808297
],
[
5.2688597323,
-0.5745768176,
-0.7420929616
],
[
3.782225792,
0.9902774464,
-2.3438527894
],
[
2.0746890964,
0.8792316557,
-1.9390761006
],
[
4.1623172334,
2.435435207,
-0.427443656
],
[
2.4213631293,
2.6005872053,
-0.375740195
],
[
3.1862378525,
1.4259433027,
1.8697364541
],
[
3.2295265252,
-1.1073953004,
1.3221018694
],
[
1.2852416535,
-1.3415090586,
-1.0676769109
],
[
3.6552778897,
-3.333291802,
-1.5017136811
],
[
1.8569191369,
-3.7583364373,
-1.5124101728
]
] |
[
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_1717"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4652/MD_3751239273960936449194652.json
| null |
{"dipole-moment": 2.9759, "electronic-spatial-extent": 1173.2043, "enthalpy": -422.536012, "heat-capacity": 32.498, "homo-energy": -0.24915, "homo-lumo-gap": 0.25511, "internal-energy-298K": -422.536956, "lumo-energy": 0.00596, "polarizability": 76.86, "zpve": 0.156441, "hash": "3751239273960936449194652556247317089150374179704421251096553109048434993093944451826577655979217299570762553243496350136199785609470425744086436532423732", "id": "MD_3751239273960936449194652"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2840536629242381422419545
|
284053662924238142241954591074367611842452822465140383503967228154404429990299953260371918289911415075442425628351578656219645938164466071737972007548687
| 2025-04-16T21:27:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.193215
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4496471359794307856447904
|
449647135979430785644790457859949426515393827157959017643501106427538334239752538313695784390030731841416386564254227744947131806948476026305315785299967
|
4337863816126893240386407076008269126775396854921538638682368332325256335571080655321574401284452132958980258395826344219748530675053218560593947540517363
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7603966009,
-0.3240086752,
2.3376351634
],
[
-2.0780208717,
-0.6641919674,
0.8838837191
],
[
-2.2937377401,
0.5054017308,
-0.1052562558
],
[
-0.9176785633,
1.1899514331,
-0.1671943982
],
[
0.019026588,
-0.0334180263,
-0.0702683127
],
[
1.2208719736,
-0.0332302842,
-0.0807798538
],
[
-0.9182478736,
-1.2430712344,
0.0325660323
],
[
-1.62843165,
-1.3172933057,
-1.3404852325
],
[
-2.4994694012,
-0.1711892572,
-1.3554318975
],
[
-1.5958689507,
-1.2383083699,
2.9164074193
],
[
-0.8617846288,
0.2911810924,
2.4428477941
],
[
-2.5922848169,
0.215665927,
2.8021107676
],
[
-2.9491107408,
-1.3264986618,
0.8439609708
],
[
-3.1467420893,
1.1597002062,
0.0757319745
],
[
-0.7620135506,
1.7327863098,
-1.1027520817
],
[
-0.7312577642,
1.8807657592,
0.6611514769
],
[
-0.4335566602,
-2.1641810573,
0.3521458546
],
[
-0.9357614405,
-1.2719218724,
-2.1887449475
],
[
-2.2235617686,
-2.2350700867,
-1.4268617928
]
] |
[
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_3349"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6647/MD_8112870812352275153436647.json
| null |
{"dipole-moment": 2.4173, "electronic-spatial-extent": 990.6423, "enthalpy": -422.583726, "heat-capacity": 30.262, "homo-energy": -0.23918, "homo-lumo-gap": 0.22242, "internal-energy-298K": -422.58467, "lumo-energy": -0.01676, "polarizability": 73.89, "zpve": 0.158454, "hash": "8112870812352275153436647348216744770843234733811283964489427281156389594827468060538437706491297635935962423811581762158083365626574108617814635265907744", "id": "MD_8112870812352275153436647"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2845235443186918015572404
|
2845235443186918015572404702664500067702204043445401997885597975684258511986292280067982690437839746109719809243135392413855313262370237605044173287034397
| 2025-04-16T17:36:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.410162
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030773463041143356867016
|
10307734630411433568670163972268395506240015950642915762932421245183409839028384329715341149287574938552044269088430260381122290203579244830723559826139018
|
1148052961227166018735547573674056783207659901150414946774300868462373020208789830973724817966241894002904448796804013489764919476873496903968887937709376
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8852501018,
3.3374787552,
-1.9864145566
],
[
-1.4450461606,
3.0988382727,
-1.6411830084
],
[
-0.2704918401,
3.62665929,
-2.4479027925
],
[
-0.3832775462,
3.9627074233,
-0.9947377224
],
[
0.1231259938,
2.8905523809,
-0.1929983606
],
[
-0.9404327187,
2.0186025898,
-0.6758574661
],
[
-0.4383139266,
0.6723684596,
-1.1936534539
],
[
0.319912484,
-0.091721656,
-0.126278742
],
[
0.0057645806,
-1.1798907627,
0.284110243
],
[
-3.5236455491,
3.2777964991,
-1.0978904356
],
[
-3.0240957283,
4.3278079638,
-2.4312519675
],
[
-3.2503190533,
2.6001711569,
-2.7114046446
],
[
0.536119924,
2.983209254,
-2.7879878603
],
[
-0.5371622469,
4.4239845649,
-3.1355764784
],
[
-0.3996942747,
4.956425111,
-0.5621079115
],
[
-1.6648975292,
1.8593971242,
0.1347617933
],
[
-1.2805594956,
0.0607609752,
-1.5315189474
],
[
0.2425842747,
0.8418889251,
-2.0371437408
],
[
1.2123670739,
0.4398531929,
0.2680358323
]
] |
[
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_2055"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6571/MD_3981404866423661767606571.json
| null |
{"dipole-moment": 3.7638, "electronic-spatial-extent": 1377.4109, "enthalpy": -422.513719, "heat-capacity": 33.118, "homo-energy": -0.24292, "homo-lumo-gap": 0.22118, "internal-energy-298K": -422.514663, "lumo-energy": -0.02174, "polarizability": 76.62, "zpve": 0.154489, "hash": "3981404866423661767606571700851867233601151469347554615821730312461810584891467174613560392543105427826663250437703836139030138303352263270458297672900149", "id": "MD_3981404866423661767606571"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2844319048269826785167823
|
2844319048269826785167823109608110952555158410370466008310973308163856383300840123447850495519625529605297256091877667914296005197144052981359699650880689
| 2025-04-16T21:43:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.64467
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4288312013579626535121799
|
4288312013579626535121799619945920892077567048957195016725888171364469132386644080842249076467385852821391257752913331224558988555810592876151994705197735
|
10873854623557629195882974313452719513915509725046240296717117975558228132907450413146944193385090627691320925591510665248999853701474507301543129198406213
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2759166884,
0.5537639193,
0.0266801264
],
[
-0.5843294001,
1.0862488226,
0.9863544363
],
[
-1.0637191822,
0.1607935519,
2.1110227155
],
[
-1.894873567,
1.1717783578,
2.9377795389
],
[
-1.6877602232,
2.4285654336,
2.0841107524
],
[
-2.3488060218,
3.5942638721,
2.4697355406
],
[
-1.7555002716,
2.0579039534,
0.5784195572
],
[
-0.6980584686,
3.1497985077,
0.2730055963
],
[
-0.1978689408,
2.4700567902,
1.573566511
],
[
-0.1700715848,
-0.186117754,
-0.399212721
],
[
-1.6663460487,
-0.6702916412,
1.7268059415
],
[
-0.2209420053,
-0.266373021,
2.662521774
],
[
-2.954495191,
0.9096521122,
3.0111716861
],
[
-1.5124776288,
1.3028044438,
3.9566458732
],
[
-2.0646006259,
3.819737287,
3.3619820663
],
[
-2.6581379422,
1.8051820092,
0.0172271362
],
[
-0.0848950679,
2.99276834,
-0.6147451214
],
[
-1.0359011054,
4.1821295245,
0.3672987742
],
[
0.695623907,
2.6937041708,
2.1611145462
]
] |
[
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_2419"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4143/MD_2307259657250295437744143.json
| null |
{"dipole-moment": 1.6986, "electronic-spatial-extent": 982.7813, "enthalpy": -422.527394, "heat-capacity": 31.698, "homo-energy": -0.25205, "homo-lumo-gap": 0.32808, "internal-energy-298K": -422.528339, "lumo-energy": 0.07603, "polarizability": 74.56, "zpve": 0.157714, "hash": "2307259657250295437744143332642752520668076347133477666080391210374578977055040875940676841174684546528590567647391023056427845918801623987708452522349591", "id": "MD_2307259657250295437744143"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2858849546814270315877510
|
2858849546814270315877510738482000845111292568358607794342876669973454878706600295606584605047013352057979190632102688251219892907103025399229049483263671
| 2025-04-16T17:55:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.66897
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1989823580885623281621164
|
1989823580885623281621164935015328404619906417288373455999567654895108025442354430776113218307589885286595337484734708658926610202961462479771900260150011
|
11998118384388064228634695908808053209589496046417842242299055129060466129607899697376375196143489628971005904957394495358907740428698831045996451105757956
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.211844681,
-0.8181699123,
0.4509494424
],
[
0.2328618729,
-0.1758034146,
1.7742138395
],
[
-0.7678819969,
0.9897724941,
1.4558293305
],
[
-0.2395286207,
0.6893780845,
0.024253773
],
[
-0.4718643505,
1.1090810561,
-1.4067179317
],
[
0.9121203039,
0.7091113846,
-2.0239869418
],
[
1.8680189914,
0.5753497918,
-0.9483205031
],
[
1.2349299958,
1.0329485773,
0.2251233947
],
[
1.5396769662,
0.3528533897,
1.4306402754
],
[
0.500961117,
-1.4852545863,
-0.0349477338
],
[
-1.2153643051,
-1.2479836301,
0.4810707785
],
[
0.2810747296,
-0.6895684384,
2.7323236652
],
[
-1.8076649802,
0.7044791424,
1.6248808589
],
[
-0.5561164904,
1.9714269747,
1.8872557475
],
[
-1.3013739876,
0.5988315698,
-1.9013591457
],
[
-0.6371597935,
2.1883651722,
-1.4905375721
],
[
0.8562255684,
-0.2522568171,
-2.5455549821
],
[
1.2691620432,
1.461563749,
-2.7359360815
],
[
1.4496955974,
2.1038455228,
0.3657715363
]
] |
[
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_0159"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9148/MD_1983170371126959964989148.json
| null |
{"dipole-moment": 3.0217, "electronic-spatial-extent": 935.0197, "enthalpy": -422.529294, "heat-capacity": 27.694, "homo-energy": -0.24932, "homo-lumo-gap": 0.33154, "internal-energy-298K": -422.530238, "lumo-energy": 0.08222, "polarizability": 73.86, "zpve": 0.160139, "hash": "1983170371126959964989148952752752634644653759813753753570551655487146029532127633634579560556622097882478936919621032224069425074823082212223203740053646", "id": "MD_1983170371126959964989148"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2863873831687083324907383
|
2863873831687083324907383678298184389955315441343007630808887067262760848788310133617235390690684251781523929231257185821137271197239021938113988171107375
| 2025-04-16T18:43:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.341798
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8753686438620201330333558
|
8753686438620201330333558879875054756962176782838548812616941563488809906712511033113338560726316394566632805025139133793272950009687550899295919501767121
|
11841101716020356950508255687349932536766848286155116007885413102405835707979534357414037191106330582425077963827971409632583009107984083550915042913218170
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7345350667,
1.2142104874,
1.0023249734
],
[
0.4474458657,
2.1167164053,
1.3827499387
],
[
0.8740626678,
2.9390065717,
0.2700649604
],
[
1.8840967713,
1.9731548927,
-0.0917427635
],
[
1.4675249624,
1.1403862884,
-1.2981120963
],
[
0.2407415415,
0.4457433239,
-1.1148620769
],
[
-0.0750186744,
0.0516605709,
0.2241568451
],
[
1.1997877305,
-0.2207717829,
1.0424518434
],
[
1.7033954836,
1.2075440143,
1.2479048278
],
[
-1.2230986651,
0.8254857668,
1.9043952908
],
[
-1.4771753562,
1.7447946948,
0.4022650244
],
[
0.2943419484,
2.7146104917,
2.2847731966
],
[
2.8542487963,
2.4494614976,
-0.2768835532
],
[
1.3283425804,
1.7888382149,
-2.1698341943
],
[
2.2837897626,
0.436795158,
-1.5337159241
],
[
-0.7329513142,
-0.8154167605,
0.1262963491
],
[
0.9505194075,
-0.6964305237,
1.9970190464
],
[
1.9072151633,
-0.8701621076,
0.5185144101
],
[
2.5036228253,
1.3423187763,
1.974388632
]
] |
[
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_0210"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6207/MD_8334935247405912857466207.json
| null |
{"dipole-moment": 2.3351, "electronic-spatial-extent": 861.1396, "enthalpy": -422.555448, "heat-capacity": 26.841, "homo-energy": -0.24332, "homo-lumo-gap": 0.32348, "internal-energy-298K": -422.556392, "lumo-energy": 0.08016, "polarizability": 72.82, "zpve": 0.161062, "hash": "833493524740591285746620785516837754727979380846156214991236187038811791678458319739012724813230061647679090245741743746157169565974823863808166725465850", "id": "MD_8334935247405912857466207"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2861436001593543737002490
|
2861436001593543737002490737164647540826844638985916747544584962856395929520747030337119581887091617613108941134758476190274962498115337976797754665141862
| 2025-04-16T18:47:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.338016
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1145655139926087477410452
|
11456551399260874774104524586336780356707805281643887955957084460966162868320451333992931011023307426256406384829952365999256295801799905021375030838184988
|
4892559386108731916291878745139599103092606378214313810227510726743249321425307685700818652164226424596338978272485730450485436147702425805495635396428808
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0285438114,
-1.418122549,
-1.4849245326
],
[
-1.0028850272,
-0.135052001,
-0.6071803693
],
[
-0.6192355137,
1.0627988837,
-1.4996709817
],
[
0.8569374163,
0.8537443646,
-1.8860967517
],
[
1.6865990674,
1.1733312302,
-0.7908474325
],
[
1.4083235253,
0.3493611062,
0.3470557063
],
[
0.3353650059,
-0.6715668555,
0.0087487866
],
[
0.5111612609,
-1.4022390753,
-1.3550985628
],
[
1.077370249,
-0.4853171964,
-2.3007218823
],
[
-1.4727893889,
-2.2699380763,
-0.9622127121
],
[
-1.4366784907,
-1.3417869494,
-2.4961586091
],
[
-1.8465559338,
0.0712044347,
0.0544266482
],
[
-1.2574818352,
1.1119548279,
-2.3882906787
],
[
-0.7019530039,
2.0162003802,
-0.9693436781
],
[
1.1866822829,
1.4921247762,
-2.707210292
],
[
2.3400021218,
-0.1508079634,
0.6436865451
],
[
1.0946211623,
0.9877784736,
1.185987046
],
[
0.1649320374,
-1.3724760777,
0.828485033
],
[
1.0829976757,
-2.3299686133,
-1.4199593925
]
] |
[
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_0220"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3697/MD_1793938326726155086053697.json
| null |
{"dipole-moment": 2.2882, "electronic-spatial-extent": 864.7784, "enthalpy": -422.555342, "heat-capacity": 26.737, "homo-energy": -0.24168, "homo-lumo-gap": 0.32095, "internal-energy-298K": -422.556286, "lumo-energy": 0.07927, "polarizability": 72.88, "zpve": 0.161383, "hash": "1793938326726155086053697069809702817853824192649096065356106756605553863959864662082441707608636987781596785827997117384997776742009812742472325067579462", "id": "MD_1793938326726155086053697"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9363801686682323155321563
|
9363801686682323155321563564442275670750287910068886743421226957962681454966066601999674671767555686662211588986897617582145250695887872149523013512411757
| 2025-04-16T18:43:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.851667
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9401557778144521039489694
|
9401557778144521039489694971303559831279952374361440900471662695932426393588316305060170506452898570489868261151373953579416900016447740438638626941994452
|
8359219384807816323958538756766453422817298005534251071604567673537055181736090773391972794451109287298502468423543910795127768524904365612430636313814626
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2622649392,
-0.2349816612,
1.3301395511
],
[
0.4400562096,
0.2517946061,
0.2930322558
],
[
-0.8154419736,
0.8986266074,
0.834396636
],
[
-1.3483681053,
0.2378641624,
2.0058173899
],
[
-0.8887113048,
1.6015894201,
2.1239418099
],
[
-2.026050259,
2.6137873882,
2.1243445738
],
[
-2.6239853102,
2.5078550036,
0.7188968385
],
[
-1.7390251542,
2.8999583318,
-0.4375666891
],
[
-1.8847634136,
1.4421141235,
-0.0658964413
],
[
0.6581332257,
-0.658832547,
1.9549340244
],
[
1.0209400679,
0.9843447508,
-0.2784667831
],
[
0.1507681027,
-0.5513037872,
-0.4068198126
],
[
-0.0165172534,
1.7319044493,
2.7575363296
],
[
-2.7602209816,
2.356175819,
2.8949199393
],
[
-1.6552130157,
3.6211741174,
2.3469100602
],
[
-3.6951392453,
2.6191168008,
0.6010785357
],
[
-2.2191044568,
3.2291735999,
-1.3523017422
],
[
-0.7976171576,
3.3988372892,
-0.224830848
],
[
-2.4023175641,
0.7669547158,
-0.738732288
]
] |
[
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_5146"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5521/MD_1304009964453852451245521.json
| null |
{"dipole-moment": 2.1909, "electronic-spatial-extent": 1094.8326, "enthalpy": -422.534235, "heat-capacity": 30.802, "homo-energy": -0.26043, "homo-lumo-gap": 0.3476, "internal-energy-298K": -422.535179, "lumo-energy": 0.08717, "polarizability": 73.71, "zpve": 0.158221, "hash": "130400996445385245124552160203871055133678957662504225500511009319963263140085881171765873380797077833503057565141257100557471752325057241623720270674795", "id": "MD_1304009964453852451245521"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9363784918284300534430485
|
9363784918284300534430485124417301762132389772443901524793311488168708414516884204728745623252039620405715712533953670996576603809085286664725016714174800
| 2025-04-16T18:54:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.650267
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1133821184674068728818866
|
11338211846740687288188662066312889495219226194452176204356296259862999942590745869363801793721665520558045353931204857945911468028968220195727108296885995
|
8473190852542367920348356524936751727291757059453509391286987751973901548243938895635858075688316430321963361457962583403241099851385927136175725029268471
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8470692525,
2.3945438165,
-0.6124859895
],
[
-0.9565829939,
1.0398661358,
0.0189955838
],
[
-1.7750599144,
0.8216135641,
1.3086289923
],
[
-1.7221151123,
-0.7393560999,
1.3691444111
],
[
-0.8873722291,
-1.0008060968,
0.0981053903
],
[
-0.6848055559,
-2.3897366064,
-0.4270162087
],
[
-1.4768776634,
-0.0345474374,
-0.8509426416
],
[
0.227857737,
0.0642300298,
0.2056556446
],
[
1.4192456665,
0.1029018826,
0.1609149464
],
[
-0.3720223019,
3.0909597182,
0.0852718351
],
[
-0.24234822,
2.3522818673,
-1.5217484834
],
[
-1.8368963176,
2.7875762857,
-0.865715283
],
[
-1.322320257,
1.3074881247,
2.1776705199
],
[
-2.7927455234,
1.2016646816,
1.1889212735
],
[
-1.2398206627,
-1.1248257757,
2.2719655121
],
[
-2.7114387163,
-1.1955049989,
1.281854786
],
[
-0.1655487048,
-2.9963672726,
0.3212499922
],
[
-1.6451073554,
-2.8672425594,
-0.6464829834
],
[
-0.0819598227,
-2.3770961193,
-1.3384157476
]
] |
[
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_1779"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5633/MD_2064839794286449339155633.json
| null |
{"dipole-moment": 2.3282, "electronic-spatial-extent": 1048.2925, "enthalpy": -422.561472, "heat-capacity": 33.37, "homo-energy": -0.2379, "homo-lumo-gap": 0.23157, "internal-energy-298K": -422.562416, "lumo-energy": -0.00633, "polarizability": 75.62, "zpve": 0.155477, "hash": "206483979428644933915563352761872183721940295663774994358677392483985835382320322645517606445924338486479065728844106106799954642028123144717040208795782", "id": "MD_2064839794286449339155633"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9362079918514837968184672
|
9362079918514837968184672862028783517843017741785129250449301339991879554503389505642373674354778912752493445525012816544895724484005245555676186097336231
| 2025-04-16T17:54:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.468304
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1403326363990662817289431
|
1403326363990662817289431595023295774609269683466002122850678664395853459059246541643041320429294781714135889737110152304253930906618056184445885512523265
|
2100803431968193174099761165912164042481191752106595004817357526395627313847415290689102405936373907858398121282948813101753104233480173424058413365907330
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1263401532,
0.6591490169,
-0.7666954013
],
[
1.3805289337,
0.6677195421,
-0.8802099693
],
[
2.2410000908,
1.2919174391,
0.2128592522
],
[
3.5312875458,
0.9509669061,
-0.5355620793
],
[
3.3610775271,
1.5901545296,
-1.7943435623
],
[
2.0495009202,
1.1770190785,
-2.2181380693
],
[
2.1162014499,
-0.2832351349,
-2.721448608
],
[
2.1347706301,
-0.6769599112,
-1.2265399643
],
[
3.4553524756,
-0.4596744017,
-0.6979960976
],
[
-0.4487408963,
0.1206942567,
0.1311480742
],
[
-0.5204874611,
1.6792822974,
-0.7036244385
],
[
-0.5980291652,
0.1756963072,
-1.6288008085
],
[
2.092131105,
2.3677694132,
0.3300889428
],
[
2.164950783,
0.7841157396,
1.1770777008
],
[
4.5007392023,
1.2180730354,
-0.1195216055
],
[
1.60070816,
1.966227924,
-2.8241692064
],
[
1.1936984449,
-0.5928091162,
-3.2209394866
],
[
2.987226217,
-0.5614285797,
-3.3164728094
],
[
1.7669556604,
-1.6483526021,
-0.8909128437
]
] |
[
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_2219"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7421/MD_5734145401166208994937421.json
| null |
{"dipole-moment": 2.2346, "electronic-spatial-extent": 890.108, "enthalpy": -422.559252, "heat-capacity": 28.542, "homo-energy": -0.24664, "homo-lumo-gap": 0.33321, "internal-energy-298K": -422.560197, "lumo-energy": 0.08657, "polarizability": 72.91, "zpve": 0.159447, "hash": "5734145401166208994937421256304875367763561750826499422583092376703300826468265195577536546336024653727740337543097024214268955098572062437590372776990460", "id": "MD_5734145401166208994937421"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9372166428169229293686789
|
9372166428169229293686789921690984921076626928925374272345997825648938743461250065390429288399155404502623060857328982910268563124320751854479936862647784
| 2025-04-16T21:37:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.655001
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3376325887585833334445520
|
3376325887585833334445520730177716927272753441744951027733309876490842626504716499376941752377523076666687879711236376549399244847547079839214714420175300
|
7455306413839806532085585231838011398199563870007818535941694870936519008295899488848629592315314222579175393842721291548287330048032642556100844115796534
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.1202568001,
-2.9495923988,
-0.2877492862
],
[
3.1258643154,
-2.0131059414,
-1.5032702484
],
[
2.3560498244,
-0.7398575784,
-1.2210486176
],
[
0.9003045766,
-0.6200478881,
-1.4247335855
],
[
1.8176095983,
0.1682837664,
-2.3715228528
],
[
1.9149237302,
-0.2857567039,
-3.7876578847
],
[
1.6350233821,
-1.3990883459,
-4.1709569036
],
[
1.9630421905,
1.6253894321,
-2.1292414292
],
[
2.2062996768,
2.4490229377,
-2.9767546379
],
[
3.6876715653,
-3.8602318221,
-0.5003217011
],
[
3.5710595113,
-2.4726151393,
0.589518758
],
[
2.1001820333,
-3.2433113769,
-0.0200926036
],
[
4.1595521522,
-1.758752979,
-1.7670408961
],
[
2.6923832526,
-2.5172521768,
-2.3698652666
],
[
2.7619728715,
-0.1484977955,
-0.4009220387
],
[
0.3887740882,
-1.4409524839,
-1.9167694473
],
[
0.3021071022,
-0.0413216666,
-0.7285522232
],
[
2.2644809044,
0.4978102679,
-4.4855902198
],
[
1.8328829346,
1.9201345125,
-1.0607120458
]
] |
[
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_5684"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6691/MD_5714416825050611656656691.json
| null |
{"dipole-moment": 3.2876, "electronic-spatial-extent": 1360.4752, "enthalpy": -422.558714, "heat-capacity": 34.711, "homo-energy": -0.24773, "homo-lumo-gap": 0.21272000000000002, "internal-energy-298K": -422.559658, "lumo-energy": -0.03501, "polarizability": 78.82, "zpve": 0.154149, "hash": "5714416825050611656656691463549724994636980676904114828426635902106879952106124900786097008565471208937162870299078783551875028106558054812574393674810108", "id": "MD_5714416825050611656656691"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9374185722452756619461571
|
9374185722452756619461571228132110654556545729637231403843857744228909101123051249278481812881365944371289003399476089304401105243614253216552905862098401
| 2025-04-17T18:16:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.543833
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7828648075384875655587110
|
782864807538487565558711030994829292918340482594707132992578372998884518684082588026338082232423470185418857365429001104805385713276940262723735651164652
|
8591170153614744339901515586747855634374876444422012041214876809568482058965940739805556949124915418853544415240419432830911938498533216544502821975944216
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5820813697,
0.6535046129,
0.095132814
],
[
-0.5748428908,
0.9567672675,
0.8441857751
],
[
-1.7869283901,
-0.0034735419,
0.5764325542
],
[
-2.5382905395,
1.1580122232,
-0.0869175006
],
[
-1.3448739363,
2.0933373234,
0.1728384574
],
[
-2.6529952051,
2.305120669,
0.8614964583
],
[
-3.5626689741,
3.5191051883,
0.6835640226
],
[
-3.8844180409,
3.5090579905,
2.0905873734
],
[
-3.0322937393,
2.3694987978,
2.3424066244
],
[
0.9959676658,
-0.1226890604,
0.4866037985
],
[
-0.3224148566,
1.1196410576,
1.9033418241
],
[
-1.4859395757,
-0.7720101037,
-0.1388141728
],
[
-2.2691825788,
-0.4759025462,
1.4393546587
],
[
-3.1752019872,
1.0833897625,
-0.9614455924
],
[
-0.8895491776,
2.8454499459,
-0.4611838933
],
[
-3.0673515656,
4.4516840753,
0.3823007642
],
[
-4.4515406962,
3.3669805914,
0.0569085635
],
[
-2.2197808818,
2.6135218585,
3.0395863204
],
[
-3.5976202798,
1.5137738482,
2.7344090302
]
] |
[
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_4006"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9047/MD_1294225014153289943859047.json
| null |
{"dipole-moment": 2.0279, "electronic-spatial-extent": 1233.2612, "enthalpy": -422.484727, "heat-capacity": 31.204, "homo-energy": -0.243, "homo-lumo-gap": 0.30918, "internal-energy-298K": -422.485671, "lumo-energy": 0.06618, "polarizability": 75.48, "zpve": 0.156807, "hash": "12942250141532899438590470837366596203666309057895841228963078103654658656580218095183461236711893345377119054169550948940359902260752261720352551996878486", "id": "MD_1294225014153289943859047"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9378699494024131575832232
|
9378699494024131575832232174516088707198837611530144192323693900134778838862849820475653755000416362925504071137843617356663410064467446871241542185947302
| 2025-04-16T16:50:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.660852
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1187186201108906075780618
|
11871862011089060757806189031256413449576345565681825430616122429811224126646900047602714997902696111019211188839665781666309737446017882320719228723439229
|
12469274095456778503141656134085645425635130236867912014588096136538588323313793506184850661109205480743211532541004703975914844495312556149493976664552033
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5042451842,
-0.7148438147,
-1.3940526636
],
[
1.8141312617,
0.1283446771,
-0.3088647062
],
[
2.396975234,
1.5252589063,
-0.2354163676
],
[
3.0583049905,
1.9427987339,
0.8426488407
],
[
3.204140719,
1.0021456701,
2.0257464155
],
[
2.042762973,
1.0530253543,
2.8462477656
],
[
1.0910626447,
0.2258607739,
2.1704562389
],
[
1.9269686728,
-0.5152315111,
1.0869688082
],
[
3.2617158357,
-0.3338387601,
1.5724475661
],
[
2.0187416679,
-1.6905762334,
-1.5023861076
],
[
2.4678892595,
-0.2113325855,
-2.3653134466
],
[
3.5536036053,
-0.8781471421,
-1.1336620221
],
[
0.7462944475,
0.2064035877,
-0.5594510783
],
[
2.2723642394,
2.1677264617,
-1.1037801024
],
[
3.4612872733,
2.9466568648,
0.9279462428
],
[
4.0784438326,
1.208714292,
2.6460925718
],
[
0.6557382051,
-0.4617550292,
2.9015887527
],
[
0.291407642,
0.8309386838,
1.7271700626
],
[
1.7235934417,
-1.5879436797,
1.0529939197
]
] |
[
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_3483"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8037/MD_2677917341461617574548037.json
| null |
{"dipole-moment": 1.8429, "electronic-spatial-extent": 987.5442, "enthalpy": -422.564836, "heat-capacity": 29.399, "homo-energy": -0.24253, "homo-lumo-gap": 0.24844, "internal-energy-298K": -422.56578, "lumo-energy": 0.00591, "polarizability": 74.63, "zpve": 0.159409, "hash": "267791734146161757454803755243378531030597193962198580633585098885416769652863549498733716280736141182384044564508786936486663901988708738504151638527617", "id": "MD_2677917341461617574548037"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9390733868894936688004349
|
9390733868894936688004349468547466726002958259482936520961640409700337535028298830317156529607461005228583115960226186504849942471327036058906443668310149
| 2025-04-16T17:18:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.690394
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1074649207344955491342342
|
10746492073449554913423428181157731844850964336951651281797514643269154120575753683407692400128992978617535119705443751972491469442215863265755646874109651
|
3526782498196339350759095142984123172895335188330218885235866709324030852408456747659466013208380812077347145137000692378632286653126575947772149976508669
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0512122721,
0.3033220995,
-0.1511470933
],
[
1.4336273755,
0.0178636857,
-0.0367296153
],
[
2.1646225509,
1.1773434053,
0.4734950005
],
[
2.530436655,
0.4686176409,
1.6802570904
],
[
1.8748029156,
-0.8302710922,
1.1821310726
],
[
3.2618198641,
-1.5109453952,
1.1794805042
],
[
4.2783003482,
-0.7465294047,
0.3508292532
],
[
3.915258925,
-0.2298441664,
1.7060756269
],
[
4.8197182733,
-0.0939054069,
2.7427891785
],
[
-0.4732418321,
0.5811901253,
0.819928217
],
[
-0.2281913498,
1.1278470657,
-0.848541964
],
[
-0.5819209111,
-0.5810835086,
-0.521569979
],
[
1.8376075642,
-0.301314334,
-1.0056968209
],
[
2.257599685,
0.990535082,
2.6008474398
],
[
1.0975485997,
-1.3441807623,
1.74639533
],
[
3.4425753288,
-2.5408730081,
1.4607819398
],
[
5.2496127861,
-1.2305539987,
0.3182352912
],
[
4.0069425346,
-0.205036319,
-0.5487185078
],
[
5.4853430491,
0.5525973018,
2.4820462962
]
] |
[
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_3997"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7716/MD_7115679002754980329477716.json
| null |
{"dipole-moment": 0.889, "electronic-spatial-extent": 1140.659, "enthalpy": -422.491048, "heat-capacity": 32.136, "homo-energy": -0.23598, "homo-lumo-gap": 0.30739, "internal-energy-298K": -422.491993, "lumo-energy": 0.07141, "polarizability": 74.75, "zpve": 0.156264, "hash": "7115679002754980329477716805345091742930884076426187311903029880615990689118763530613340447861099515615923484021493981228701117349289561425926379710597209", "id": "MD_7115679002754980329477716"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9388976909923495285192868
|
9388976909923495285192868887455268933513979005829423440898894465283552704905736523325762653060094320493781131669959977605235454018381909508270617534124267
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.947714
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1264376373891645491176525
|
12643763738916454911765253626789606000621656531446219685540802477528828972540219837024086211363957273649964264592089147498173151729587660725701237350940713
|
7728321102364551435479144429162559863448846788623675996576829717608109118339904543811269679265928065273153476126465543845192671578900259163129326079098278
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1370298203,
-0.4208467645,
0.3089832714
],
[
1.5833552742,
-0.1131043766,
-0.0194062839
],
[
2.0420073869,
-0.6316006325,
-1.3989080391
],
[
3.5463244156,
-0.5987002627,
-1.5020591791
],
[
4.2998865402,
-0.2396624024,
-0.4645499904
],
[
3.6180888474,
0.1260519614,
0.8334153198
],
[
3.0037734799,
1.5372895554,
0.7657712099
],
[
1.8040970348,
1.3090586852,
0.0297174618
],
[
2.4250578077,
-0.6518346679,
0.9839110366
],
[
-0.1122705049,
-0.0019960435,
1.2861065575
],
[
-0.5200975305,
0.0210098488,
-0.4445878208
],
[
-0.0265298932,
-1.5013941263,
0.3300179215
],
[
1.6679783753,
-1.6507756495,
-1.5670462403
],
[
1.5904855239,
0.000148592,
-2.173261765
],
[
3.9942736382,
-0.8840520614,
-2.4501090247
],
[
5.3821135983,
-0.1840139334,
-0.5239450409
],
[
4.2471646344,
-0.0409624508,
1.7095047966
],
[
2.7740207316,
1.919937364,
1.7695104624
],
[
3.6276877698,
2.2613264446,
0.2332957068
]
] |
[
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_2278"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8058/MD_4320314593928975876178058.json
| null |
{"dipole-moment": 0.9762, "electronic-spatial-extent": 948.6095, "enthalpy": -422.575466, "heat-capacity": 30.222, "homo-energy": -0.24071, "homo-lumo-gap": 0.25518, "internal-energy-298K": -422.57641, "lumo-energy": 0.01447, "polarizability": 75.12, "zpve": 0.158366, "hash": "4320314593928975876178058572959302092584842431551560598504031450434699839978799629470387397814917212637314764796441760288247810833522225772370998680763266", "id": "MD_4320314593928975876178058"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9385020633099544645431496
|
9385020633099544645431496524431868229892119222590587380246141362890311124302048393110079817362885959704722179137648641339283655470868410368346550836031497
| 2025-04-16T16:09:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.309299
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1126673884951069979651981
|
11266738849510699796519811995413490900239172008999091396834428726202992576873874709307707830066225686645421083581951594238354856028511960461290741135323664
|
10067499949527703232387086274074968473216400700339236160659094567041583587888227170595180674595175675467445167124970954067884540079475237005289204478608410
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.305165713,
2.9909074094,
-1.7898897538
],
[
-1.1182225547,
3.0330143193,
-0.3762632815
],
[
-2.2605551173,
2.3105275913,
0.3544015892
],
[
-2.2831600029,
0.8146077351,
0.0020512252
],
[
-0.9091214076,
0.2122115848,
-0.0237050109
],
[
0.2248757881,
0.9323747474,
-0.0096465828
],
[
0.2374524359,
2.4427727632,
0.0334698861
],
[
1.5154062573,
0.2197044212,
-0.0420466615
],
[
2.5973086002,
0.7621161228,
-0.0454932809
],
[
-1.013325151,
2.1283092238,
-2.1033836444
],
[
-1.1401498083,
4.097494359,
-0.121875647
],
[
-2.1211395325,
2.4334672697,
1.4354349508
],
[
-3.2160380125,
2.7736770823,
0.0926676504
],
[
-2.918101855,
0.2581700031,
0.701924208
],
[
-2.7491641548,
0.6661269984,
-0.9836132495
],
[
-0.8388569898,
-0.8739831432,
-0.0739100848
],
[
0.5066138705,
2.7771650278,
1.0437036031
],
[
1.0260941989,
2.8227004424,
-0.6235875405
],
[
1.4269333286,
-0.8906382979,
-0.0631614852
]
] |
[
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_4531"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5663/MD_7087538647155608626225663.json
| null |
{"dipole-moment": 3.3562, "electronic-spatial-extent": 1237.5281, "enthalpy": -422.585546, "heat-capacity": 32.494, "homo-energy": -0.25282, "homo-lumo-gap": 0.19687, "internal-energy-298K": -422.58649, "lumo-energy": -0.05595, "polarizability": 79.75, "zpve": 0.157382, "hash": "7087538647155608626225663392839899428588492427621499281807459862080978877483813638466693718403804430363485840073796100008220269340351203489996969027922179", "id": "MD_7087538647155608626225663"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9392334706363085342202033
|
9392334706363085342202033829890393671862414491870434119956640845589233991486359658274809291919144669802041794835252472877405498617695865824309740424506666
| 2025-04-16T15:18:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.574428
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1329395785083664075287616
|
13293957850836640752876165275838080775034449783843409886882678855414349732778497319764579053707327938298587680266986393861916005972795682922552084349052668
|
905299662204605654921586392082698938445844523453191510172480862179228865883020765003845235988192673328637414759145072007220636234526940008480663286561183
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.178032862,
1.4292706464,
0.0993046221
],
[
2.0040922698,
0.1549596483,
0.1566727015
],
[
1.8107929469,
-1.0483806851,
-0.8101524929
],
[
2.5642382132,
-1.8876317996,
0.1575246879
],
[
1.598112236,
-1.1061739665,
0.9721339837
],
[
0.5245970732,
-1.482680783,
-0.0730372775
],
[
-0.0553020641,
-2.8959811806,
-0.1880090246
],
[
-1.3938377931,
-2.3631666398,
-0.3303901764
],
[
-0.9304680007,
-1.0050130073,
-0.2314711509
],
[
1.3067978192,
2.0054441307,
1.0217958278
],
[
1.5157919961,
2.0620792718,
-0.7283724346
],
[
0.1090290884,
1.253936791,
-0.0340801908
],
[
3.0679310308,
0.3691422853,
0.2905920819
],
[
2.0679664644,
-1.1475349536,
-1.8662717741
],
[
1.6002237727,
-1.2743557069,
2.0505897324
],
[
0.2556578734,
-3.4703809556,
-1.0688634801
],
[
0.0443398246,
-3.5278886258,
0.7026523879
],
[
-1.1503529555,
-0.4271215962,
-1.1389883904
],
[
-1.3622951973,
-0.4838752734,
0.6332844971
]
] |
[
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_3096"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4114/MD_5189644797665788334884114.json
| null |
{"dipole-moment": 2.2224, "electronic-spatial-extent": 1098.7355, "enthalpy": -422.449697, "heat-capacity": 30.703, "homo-energy": -0.24275, "homo-lumo-gap": 0.30823, "internal-energy-298K": -422.450641, "lumo-energy": 0.06548, "polarizability": 75.04, "zpve": 0.156424, "hash": "518964479766578833488411490149294058285041379391989969035255469078640981592474003989004933816859886222396932898604311094121066895168641405380494753905657", "id": "MD_5189644797665788334884114"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9391982924923431678058263
|
9391982924923431678058263206031647557163678619175553425538512841416614861484568098329738288970227825977325196263755615733993301446996085956777956988458057
| 2025-04-16T16:55:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.285362
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6439456750142792412986888
|
6439456750142792412986888602945335431654722570998871152799800525191591780294908160522997097259781322452864436424251186989749610989718446359538294560478566
|
2162003402518146446946705981485144997042049796190507657688864633786836442256351109822996032316398110057495363394022089969420050705728686221477445102327996
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.881730132,
0.9725766225,
-0.1525911648
],
[
0.8384727591,
-0.5229000464,
0.1943990996
],
[
1.2279315762,
-1.3993354965,
-1.0276640926
],
[
2.6365185884,
-1.6241886586,
-0.9410406445
],
[
2.9824042244,
-1.646038477,
0.4057921737
],
[
2.1735772707,
-2.4318566023,
1.3710177876
],
[
1.8882295896,
-0.9335911872,
1.2299992311
],
[
2.3077734505,
-0.0751731332,
2.3560569146
],
[
3.0780437042,
-0.4255665563,
3.2237206794
],
[
0.6043668871,
1.6047771036,
0.6950433162
],
[
1.8818220168,
1.2684328654,
-0.4864857389
],
[
0.1790138225,
1.1892132055,
-0.9631892821
],
[
-0.1729515287,
-0.7884841742,
0.5218169498
],
[
0.6886223156,
-2.3553388236,
-1.0174665926
],
[
1.0317357212,
-0.9098429336,
-1.9850092029
],
[
4.0347803997,
-1.456350083,
0.5784256166
],
[
1.4301481551,
-3.1337672333,
1.0112726873
],
[
2.6602841541,
-2.6940171223,
2.303760843
],
[
1.8821256415,
0.9496911903,
2.3659602496
]
] |
[
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_4499"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9667/MD_1440445686176564754869667.json
| null |
{"dipole-moment": 2.9795, "electronic-spatial-extent": 1100.3828, "enthalpy": -422.548586, "heat-capacity": 31.887, "homo-energy": -0.24218, "homo-lumo-gap": 0.22009, "internal-energy-298K": -422.549531, "lumo-energy": -0.02209, "polarizability": 75.92, "zpve": 0.156794, "hash": "1440445686176564754869667532480340941543704219101099617070312143525153754801732911599034736454280152558895532171999134608150040789977366636932591936254384", "id": "MD_1440445686176564754869667"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9394118629532828866695896
|
9394118629532828866695896457616701364714945212516599801713135938727564640762151974810734597880997465098966510776738903475266917309418711853822965841702777
| 2025-04-16T21:29:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.178857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5258029057005370511292227
|
5258029057005370511292227740319331089937399361277735201314931353923200533380315910209031541945948015114663840550885026122429540789084403814873394418711683
|
5102168371855093403174433477398918583098341040561756218500234290448969204380170724357918668368214763679766150751084795113821674273756037188844899683688815
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5762449177,
0.5907196058,
0.6665472875
],
[
-0.6105919655,
-0.087209028,
0.9934853226
],
[
-1.7650680912,
0.0143889009,
-0.0341486812
],
[
-2.8540074386,
-0.7916476969,
0.7245417347
],
[
-2.8329969215,
0.4262799754,
1.6797057254
],
[
-2.5306705913,
1.310074085,
0.4322841907
],
[
-1.7103415166,
2.4842435809,
0.9442718945
],
[
-1.0834120151,
1.9739620022,
2.1453732397
],
[
-1.3816829516,
0.5676361735,
2.188104376
],
[
0.5760244705,
1.3940630635,
1.2071933576
],
[
-0.3638005179,
-1.1388559529,
1.1822429773
],
[
-1.5146240649,
-0.1714440371,
-1.0778755254
],
[
-3.7973313433,
-0.858163564,
0.1782471413
],
[
-2.5827350146,
-1.7765515623,
1.1162855145
],
[
-3.6325172931,
0.6542709795,
2.3840267188
],
[
-3.3879406684,
1.5668106956,
-0.1899750182
],
[
-0.9429367728,
2.819433645,
0.2372964967
],
[
-2.3382401883,
3.3405718345,
1.216854667
],
[
-1.1388298035,
0.2089680395,
3.1878071706
]
] |
[
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_3243"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6437/MD_1241340329688059739416437.json
| null |
{"dipole-moment": 2.2173, "electronic-spatial-extent": 890.5155, "enthalpy": -422.549187, "heat-capacity": 27.657, "homo-energy": -0.25068, "homo-lumo-gap": 0.34128000000000003, "internal-energy-298K": -422.550131, "lumo-energy": 0.0906, "polarizability": 72.87, "zpve": 0.161115, "hash": "12413403296880597394164379198977484826803243006509070114291574325008528705682937750810257818640548700582713601027354850019410502376378232105383708882852009", "id": "MD_1241340329688059739416437"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2876693961000331955099540
|
2876693961000331955099540983271185448594193568677569032921277321586498874644373253713264213399681296468672911825187258635689832987295963079796331446408068
| 2025-04-16T21:44:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.938897
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8945729000320295666968959
|
8945729000320295666968959682732252735740074561414044283621936509071830769212350952897253782598899395332846372464601255369789644210661161850446853703918650
|
2070116048329872097670065662206789949193815971764563467254139832814892637807429369863330182643059192275409591703759795131444358120237789167123591405033330
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4153361875,
0.045803315,
-0.1086170298
],
[
0.0095849463,
0.1139164908,
-0.0178102675
],
[
-0.4442797534,
0.6389527728,
1.1988982188
],
[
-1.9485454544,
0.9036772417,
1.2562166336
],
[
-1.761654351,
2.0221401391,
2.3406318685
],
[
-2.6243435543,
3.0053949289,
1.5217586826
],
[
-2.4658855457,
4.3905480445,
1.6811231273
],
[
-1.8226269635,
2.2438010441,
0.4472964395
],
[
-0.538456316,
2.1726706235,
1.3609509758
],
[
1.8442817053,
-0.5756220521,
0.6931701781
],
[
1.6580636475,
-0.4071472559,
-1.0727433835
],
[
1.8819979438,
1.0410465775,
-0.0583026423
],
[
-0.0049000899,
0.0921932734,
2.0491345155
],
[
-2.773296658,
0.1932484645,
1.2001332096
],
[
-1.7073780506,
1.8681451528,
3.4192855848
],
[
-3.7033023403,
2.821748512,
1.5378709438
],
[
-1.5245615553,
4.5939143287,
1.6519416903
],
[
-1.838516046,
2.3436477301,
-0.6368919923
],
[
0.2654073778,
2.9079481684,
1.4279222772
]
] |
[
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_5447"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5687/MD_1171442360509602432105687.json
| null |
{"dipole-moment": 2.0154, "electronic-spatial-extent": 1285.6002, "enthalpy": -422.46253, "heat-capacity": 31.313, "homo-energy": -0.25045, "homo-lumo-gap": 0.32055, "internal-energy-298K": -422.463474, "lumo-energy": 0.0701, "polarizability": 76.17, "zpve": 0.156336, "hash": "11714423605096024321056873457486583417265090574754009228979988524329353883445244948760559796956329641901975328123902614146034380759259574884304395727193850", "id": "MD_1171442360509602432105687"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2884012544150527457043675
|
2884012544150527457043675510336987365115301932751540996437525678942535895228194390420944829817054247962452972978550383289541298589871876077648872253914707
| 2025-04-16T17:29:43
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.236445
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4107420162751365725472767
|
4107420162751365725472767382750988085571798415975902969906724810920999791732159547944344025402332783865152554035584202373507850337843569576754541320874819
|
8606098679892018089107837776182487447444494038839779647456633814841852459914412728722811873037976153945549432562388460253887712495577755189890322774682200
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.2771498881,
0.6410816193,
-1.8707868142
],
[
-4.6234523746,
0.1053193494,
-0.7579314766
],
[
-3.162335028,
-0.2511073548,
-0.8737249701
],
[
-3.6178637998,
0.9572302396,
-0.0243143504
],
[
-3.072898572,
0.5325556489,
1.3510716929
],
[
-3.4011379143,
-0.9816292049,
1.4437144219
],
[
-2.4621690964,
-1.0873026055,
0.2123513909
],
[
-1.6311672028,
0.0348643448,
0.9470011128
],
[
-0.7472866148,
0.8574628459,
0.2508801566
],
[
-4.6649000581,
1.2106154376,
-2.3484658952
],
[
-5.3213827284,
-0.5303101877,
-0.228011934
],
[
-2.6912919941,
-0.1438596812,
-1.8467363706
],
[
-3.494259415,
1.9865033004,
-0.3490968801
],
[
-3.2394183356,
1.2110794371,
2.1872419637
],
[
-2.9537673733,
-1.435981388,
2.3299860576
],
[
-4.4346393372,
-1.3125437757,
1.3601600624
],
[
-2.0162029842,
-2.0332942702,
-0.0934537259
],
[
-1.0783928486,
-0.3585948689,
1.8032175312
],
[
-1.2209274848,
1.2131480339,
-0.5096688529
]
] |
[
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_2809"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5763/MD_1314874178614594993825763.json
| null |
{"dipole-moment": 0.2166, "electronic-spatial-extent": 1078.6819, "enthalpy": -422.512263, "heat-capacity": 31.207, "homo-energy": -0.23778, "homo-lumo-gap": 0.29994, "internal-energy-298K": -422.513207, "lumo-energy": 0.06216, "polarizability": 73.91, "zpve": 0.158444, "hash": "13148741786145949938257635218144470699873314850223192694980213000702052547994132660462813634447569200983665063804387612606468627770289027878231026151426713", "id": "MD_1314874178614594993825763"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2884357536573860170979948
|
2884357536573860170979948112960257057938884412095727391267419613178567221903637121644945174790377618795080882876868205163161443312976396762007927149885610
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.961647
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8991854194072782413358026
|
8991854194072782413358026084879689812860431298171459546338116168488775630895568633669793951585359447223325862995260542482828700263813970672876173033136814
|
5975006538971440589084943376513149920042448847714292593042423825889538900164287607320493094020829636162199645174210109333003246666388131701184627400053215
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3397739517,
0.207584121,
0.2951762255
],
[
1.3806582793,
1.3157240036,
1.2009610322
],
[
0.5835792989,
2.3795917702,
0.6969631705
],
[
-0.8591122233,
2.3830055103,
1.2784984954
],
[
-1.6471902497,
1.7910598822,
0.0952645551
],
[
-1.2170490356,
0.330027505,
-0.1698951945
],
[
0.235838051,
0.5194866677,
-0.7079856096
],
[
0.2807733819,
2.0712338366,
-0.8000849117
],
[
-1.0576245052,
2.487850582,
-1.0176060592
],
[
2.3133169405,
0.1079064129,
-0.2076067018
],
[
1.1622860772,
-0.7110650113,
0.866260737
],
[
1.1166747305,
3.3158484181,
0.8743350356
],
[
-0.9108938899,
1.8012958178,
2.2011503261
],
[
-1.2036357366,
3.4013708713,
1.4766924376
],
[
-2.7228289116,
1.965576484,
0.1072907135
],
[
-1.260307835,
-0.2962299837,
0.7252648474
],
[
-1.8593327578,
-0.1160207692,
-0.9326354167
],
[
0.3904282023,
0.019851202,
-1.6650261672
],
[
0.9443378414,
2.5101415292,
-1.5431582752
]
] |
[
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_0591"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3313/MD_1023259825494191169873313.json
| null |
{"dipole-moment": 1.0532, "electronic-spatial-extent": 875.4919, "enthalpy": -422.577985, "heat-capacity": 26.353, "homo-energy": -0.23929, "homo-lumo-gap": 0.31873, "internal-energy-298K": -422.578929, "lumo-energy": 0.07944, "polarizability": 72.1, "zpve": 0.161825, "hash": "10232598254941911698733135205620004101276226282911743406261037285858536714192617886474269922121289353953499346255426616348109549943273547904460114589938858", "id": "MD_1023259825494191169873313"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2867792507806111037414825
|
2867792507806111037414825449498863158065366818585839661868906486103566788737870145986447931960059228302634730193665292464881432639251255888416429540640115
| 2025-04-16T16:33:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.504967
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2350600595797570273215030
|
2350600595797570273215030292717377602722641300959332149592299136129854418158969988267266594810955897646574402339105081544364114959855403378003698591422188
|
3053353456438671680511457259242668697526373342891255938104496471357706160554378820849328022975524789463725051635056354948017994255915957563021830529517541
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3591098031,
0.252270225,
-0.1523507139
],
[
-0.0419281497,
0.2291338305,
-0.0170745291
],
[
-0.4660717596,
0.4207624983,
1.3215429988
],
[
-1.9574563448,
0.4930469614,
1.3407640861
],
[
-2.8026019281,
-0.182377267,
2.1259290139
],
[
-4.2517407907,
0.1807959974,
1.8716086441
],
[
-4.1479220628,
1.270385937,
0.8087994207
],
[
-3.4485907132,
2.4409554408,
1.2346973258
],
[
-2.7256419554,
1.4428750138,
0.4723302171
],
[
1.8393220583,
-0.553674822,
0.4250722729
],
[
1.5874522946,
0.1110569771,
-1.2114572809
],
[
1.786267355,
1.2118687452,
0.1801273846
],
[
-0.107203418,
-0.3964931836,
1.968279342
],
[
-0.0348855171,
1.3594145212,
1.7150820015
],
[
-2.5059395204,
-0.8895239344,
2.8935905948
],
[
-4.8279629587,
-0.6786268356,
1.5050130887
],
[
-4.7575823595,
0.5421069271,
2.7752452184
],
[
-4.9558579999,
1.4393821097,
0.102042128
],
[
-2.350671683,
1.7709021881,
-0.4908193334
]
] |
[
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_5997"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6325/MD_2674228747984519040736325.json
| null |
{"dipole-moment": 1.7059, "electronic-spatial-extent": 1425.7574, "enthalpy": -422.518497, "heat-capacity": 31.614, "homo-energy": -0.23977, "homo-lumo-gap": 0.24168, "internal-energy-298K": -422.519442, "lumo-energy": 0.00191, "polarizability": 78.43, "zpve": 0.156364, "hash": "2674228747984519040736325142215817485027676153953055266740251093919433014965018790415140628437898843481519363274504158287650383171733263084575219494766853", "id": "MD_2674228747984519040736325"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2862323476956101811836789
|
2862323476956101811836789335545461028863704457022125006139087747432220189302485443930300493156516203977233127382017207848106753669778343473737077343322085
| 2025-04-16T17:36:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.543933
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8450016038933374497750605
|
8450016038933374497750605834476910975522278096244503447949386908957016499413391066835868046135736745645687676049021243005628567700901428548656887115363930
|
8157344895787572087074785996380483545247722725242728790131152827626059222348078737267323800692553586497392434756461601048478035295844779568016655004260343
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2820902172,
0.3759310295,
0.2020687498
],
[
-0.5981493411,
0.9222769818,
1.1515336523
],
[
-1.3912958246,
-0.0827967655,
2.0572662598
],
[
-2.6959922544,
0.6160895572,
1.6509138823
],
[
-2.6322008421,
2.1205044226,
1.785077307
],
[
-1.8271431126,
2.9112380419,
2.8011613055
],
[
-0.5534884159,
2.362050558,
3.0942499279
],
[
0.1794251089,
1.9659585685,
1.9481887905
],
[
-1.9476794551,
1.4654315262,
0.6196253848
],
[
-0.2199384862,
-0.2150080372,
-0.3692400071
],
[
-1.3309248916,
-1.0852739757,
1.6220836004
],
[
-1.1345838363,
-0.1300038697,
3.1176606658
],
[
-3.6536056016,
0.1204834878,
1.5396290276
],
[
-3.5716762197,
2.6069252177,
1.5299643167
],
[
-1.7154745078,
3.9417239858,
2.4188313083
],
[
-2.3500162277,
2.9700381503,
3.7618176607
],
[
0.4182170654,
2.8270239932,
1.3029351199
],
[
1.1162295363,
1.536867261,
2.3149849416
],
[
-2.1682687812,
1.6855150167,
-0.4189388638
]
] |
[
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_2153"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5118/MD_1338483177614665755825118.json
| null |
{"dipole-moment": 2.3523, "electronic-spatial-extent": 954.3408, "enthalpy": -422.524298, "heat-capacity": 30.17, "homo-energy": -0.23758, "homo-lumo-gap": 0.31364000000000003, "internal-energy-298K": -422.525242, "lumo-energy": 0.07606, "polarizability": 74.08, "zpve": 0.15876, "hash": "13384831776146657558251185667818745988193980280125821911126334142954306818312787492475303311367901437411447192475360891737798313350979433040231440505730668", "id": "MD_1338483177614665755825118"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2862005427036020180302104
|
2862005427036020180302104585955446570139156598823286784818062773106278016187583834877865556010875897855892528212853388288668469327794003011617686683328327
| 2025-04-17T18:16:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.779385
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5244768506780358449504267
|
5244768506780358449504267327591361057763908242117547825095965845533525868877541602346351132492118769916584446882072141853327258637166653681026720667143684
|
6132751282454109626683303725627248044139375480144288801634871799002019108584878637566582454962297571703576682801302606059573733963278891259862950055450428
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4689576277,
0.7114238956,
-0.4617308875
],
[
0.0472004911,
0.3683027778,
-0.1022207125
],
[
-0.9849934119,
1.1737880018,
-0.3919596918
],
[
-2.4583167899,
0.8742159179,
-0.2412082274
],
[
-2.7920940023,
-0.482128479,
-0.4597822696
],
[
-2.6650442298,
-1.3332509924,
0.6598412865
],
[
-1.3605086975,
-1.1409059625,
1.4525361915
],
[
-0.1278338755,
-0.9558835138,
0.5755078381
],
[
0.728931298,
-1.8133584889,
0.4980970745
],
[
2.1095510276,
0.7264730037,
0.426941004
],
[
1.8841241052,
-0.054926173,
-1.1233984096
],
[
1.5316282104,
1.6829159631,
-0.9575085262
],
[
-0.7686346766,
2.1329624476,
-0.8602114856
],
[
-2.8388028895,
1.2269041888,
0.733615506
],
[
-3.0018150284,
1.4416280555,
-1.0045910359
],
[
-3.5186954458,
-1.2041881542,
1.3449623565
],
[
-2.7083428681,
-2.3485422943,
0.2549664219
],
[
-1.4535015357,
-0.2630465337,
2.102551209
],
[
-1.1950914689,
-2.0155088699,
2.086728488
]
] |
[
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_2597"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4414/MD_8666418551117412655404414.json
| null |
{"dipole-moment": 3.0024, "electronic-spatial-extent": 1159.9527, "enthalpy": -422.565935, "heat-capacity": 32.311, "homo-energy": -0.24227, "homo-lumo-gap": 0.19545, "internal-energy-298K": -422.566879, "lumo-energy": -0.04682, "polarizability": 79.3, "zpve": 0.157144, "hash": "8666418551117412655404414299962106220277771212800197252389279896897445135704934060203147727524374942003876755229243774229007906036874159769707053479158302", "id": "MD_8666418551117412655404414"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2866966654204782903585465
|
286696665420478290358546556763488142521741289894264439576741449825458376080035952399993390095334508000909665088003650478024298390987510648579840928218628
| 2025-04-16T21:30:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.181197
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4798473287626230180265917
|
4798473287626230180265917517601037724702477768379560331250529269545848868465084492515243212412014245420689020115561176561018260732092932528961023327542484
|
5308392419090553231072915151965266354464581426466442849342117179468133898502506442208429907786651219284444340564690566893644700235093375117149208457200533
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1829557117,
-0.0456522088,
-0.3729126648
],
[
0.6856848685,
0.0607576471,
0.9602253106
],
[
-0.7574083291,
0.4547561391,
0.9999683156
],
[
-1.2860835215,
1.5062525568,
1.6398940038
],
[
-2.7666696965,
1.5642818324,
1.496761302
],
[
-3.5345273293,
0.3801500625,
2.0834077495
],
[
-3.1305972104,
0.3755956621,
0.6336197333
],
[
-4.1140458378,
0.5233678632,
-0.3459989471
],
[
-1.8257611198,
-0.326536549,
0.2524911355
],
[
1.0407582753,
0.80789036,
-0.7960346975
],
[
0.8296568529,
-0.9374018032,
1.3923404591
],
[
1.2834974087,
0.7643970234,
1.5597752476
],
[
-0.719057303,
2.2211372146,
2.2274530224
],
[
-3.286348275,
2.5107754953,
1.4027593755
],
[
-3.0247938057,
-0.2658709519,
2.7915859136
],
[
-4.5899025545,
0.5453522058,
2.2744069979
],
[
-4.6157307891,
-0.2978852282,
-0.3907872228
],
[
-1.8193206393,
-1.391355567,
0.51984147
],
[
-1.672209996,
-0.2746217042,
-0.8322175342
]
] |
[
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_5353"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3422/MD_9619246535957093762513422.json
| null |
{"dipole-moment": 1.305, "electronic-spatial-extent": 1297.6204, "enthalpy": -422.544112, "heat-capacity": 33.547, "homo-energy": -0.22791, "homo-lumo-gap": 0.23781, "internal-energy-298K": -422.545056, "lumo-energy": 0.0099, "polarizability": 77.85, "zpve": 0.156631, "hash": "9619246535957093762513422818039279466790296152121076951590236764521151722631143683881587949902581750622222584118259957188579687482140084297411293680098609", "id": "MD_9619246535957093762513422"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2866957017822816053498897
|
2866957017822816053498897109871417273383395483920222816541638422772308458281864639894204164023798539698950809090704648376827703547368137013470215663614485
| 2025-04-16T16:20:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.039461
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9534939338220589650771596
|
9534939338220589650771596548728518474545672335108574741044920573630203458939738151282225705450226811013913319874826994225340495895930378322849504208971883
|
10761387430952245018375993222584690167357068737995907436008197743366567635267468742167776247756581846069015453528365552005319963752126522503470270384838401
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2768170423,
4.5446167166,
2.502698662
],
[
-2.4805521922,
3.2003503327,
1.8563166338
],
[
-1.9054522309,
2.0674310395,
2.5281359255
],
[
-1.3838035426,
2.4386686868,
1.249657891
],
[
-1.6078570592,
1.4359863707,
0.141374393
],
[
-1.2381241211,
2.0722566787,
-1.0655616049
],
[
-0.7719409229,
0.1572172369,
0.392713811
],
[
-0.8899519773,
-0.7719493965,
-0.7233576351
],
[
-1.0186867872,
-1.4747053853,
-1.6915343899
],
[
-2.9383596344,
4.6610548595,
3.3673488268
],
[
-1.2443275225,
4.6594721883,
2.8432109376
],
[
-2.5037703335,
5.3473159417,
1.793166288
],
[
-3.4842504749,
3.0103518871,
1.4718180301
],
[
-0.3804992299,
2.8689271341,
1.268459923
],
[
-2.6708198412,
1.1483036217,
0.1328224337
],
[
-1.2280449193,
1.3946011956,
-1.7530944665
],
[
0.2794794456,
0.4402761339,
0.5289112921
],
[
-1.1092872949,
-0.3068847166,
1.3259749453
],
[
-1.1175554592,
-2.1289388053,
-2.5223225968
]
] |
[
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_1355"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7275/MD_3738477380749175351177275.json
| null |
{"dipole-moment": 0.8063, "electronic-spatial-extent": 1634.7134, "enthalpy": -422.498402, "heat-capacity": 36.568, "homo-energy": -0.26319, "homo-lumo-gap": 0.30387, "internal-energy-298K": -422.499346, "lumo-energy": 0.04068, "polarizability": 78.95, "zpve": 0.153344, "hash": "3738477380749175351177275879666664400273992360680755459542186180380164624852212171757308117816583122385418953229716619077703144314118150799336323209608386", "id": "MD_3738477380749175351177275"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2874851462054783763099568
|
2874851462054783763099568171094627953938799012166197492087670266848216308126247656236182969477040681714282910688508365558805645367399299593151020476165391
| 2025-04-16T19:49:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.547725
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7984817886400050574272761
|
7984817886400050574272761015825750939519041724829448843974569442779948984971654240969828443658647831174109586342884611140224130970467404403136230874196283
|
806972880586443421259328344389132318649493042302697277542442264586370844594720701163585391958012651875466366683651030894896927591661223712835240441619743
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.3568044874,
-0.0553115902,
-2.9248791183
],
[
1.8951080852,
0.1715786223,
-1.4745661379
],
[
2.1952902729,
1.5529495538,
-0.9530473904
],
[
1.2543178928,
2.4221142937,
-0.5949695533
],
[
1.5697202714,
3.7886498933,
-0.0778563463
],
[
2.9075275371,
3.9641535949,
0.4064571038
],
[
3.9267588007,
3.1448431893,
0.0684553862
],
[
5.0254825552,
3.3705584538,
0.4975134308
],
[
3.6408130464,
1.9666019628,
-0.8513691154
],
[
2.1051952639,
-1.067852071,
-3.2536076889
],
[
1.8723365285,
0.6525024426,
-3.6049661504
],
[
3.4394817225,
0.0653683747,
-3.0293818484
],
[
0.8182482064,
-0.0140888988,
-1.4005193623
],
[
2.3865083844,
-0.5694529702,
-0.8283175731
],
[
0.1989222415,
2.1751475555,
-0.6719022576
],
[
1.3904375312,
4.5538705962,
-0.8480293539
],
[
0.9215189849,
4.0399617651,
0.7693309216
],
[
4.0369345371,
2.2369812017,
-1.8407759589
],
[
4.2755108405,
1.1444957704,
-0.5041946175
]
] |
[
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_5384"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8789/MD_1988945497436027013168789.json
| null |
{"dipole-moment": 4.4834, "electronic-spatial-extent": 1356.3566, "enthalpy": -422.592151, "heat-capacity": 32.496, "homo-energy": -0.25067, "homo-lumo-gap": 0.25730000000000003, "internal-energy-298K": -422.593095, "lumo-energy": 0.00663, "polarizability": 78.69, "zpve": 0.156797, "hash": "1988945497436027013168789421898879326429950567281335058611857155259661415967085989603429796377471983924836001777551403386037595379486497739471329712456661", "id": "MD_1988945497436027013168789"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2882799080388653456903392
|
2882799080388653456903392006253919928977594276773715260983382422658755915841185146509332289733359177781775587189867959661194836782288440894698819234294523
| 2025-04-16T18:45:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.845063
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1905306995599968400772998
|
1905306995599968400772998156444685859401328024705099854000347195942690796265921409057764183838731711204180734656077809884692651049402922702163062348195367
|
4125551598637542628010261402036296764209497841424259151077527093893272619754092907008899979161581606142444594993393030549678197897680056372485318177584522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0417695996,
-0.4473948909,
-0.2042779641
],
[
1.3356823038,
0.1040530516,
0.0863342643
],
[
1.7878849577,
-0.1817764996,
1.3895672672
],
[
1.8442125577,
1.4449779935,
-0.3372342685
],
[
1.3302856823,
1.8551844987,
-1.724181296
],
[
1.977289069,
0.5705224788,
-2.2836361364
],
[
2.5996642083,
0.364193882,
-3.5896275318
],
[
1.3778853183,
-0.3003779589,
-3.2361231988
],
[
2.4689727682,
0.150195108,
-0.9237094141
],
[
-0.7709659261,
-0.0342902257,
0.5001472161
],
[
-0.3702998524,
-0.2357089485,
-1.2230442172
],
[
-0.0403144075,
-1.5382855546,
-0.0884724774
],
[
1.8540482437,
-1.1397589459,
1.471063692
],
[
2.2838769778,
2.1111051794,
0.3932252594
],
[
0.2474053301,
1.9487639711,
-1.845057644
],
[
1.8089060321,
2.7611819674,
-2.1043571905
],
[
2.5114807712,
1.1319051681,
-4.3582179117
],
[
3.4718591487,
-0.2829919583,
-3.6801937781
],
[
3.4227771767,
-0.3115070164,
-0.6971971504
]
] |
[
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_1466"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6830/MD_2722161522205197880056830.json
| null |
{"dipole-moment": 0.9506, "electronic-spatial-extent": 1131.4266, "enthalpy": -422.495919, "heat-capacity": 33.44, "homo-energy": -0.24592, "homo-lumo-gap": 0.319, "internal-energy-298K": -422.496863, "lumo-energy": 0.07308, "polarizability": 75.96, "zpve": 0.155216, "hash": "272216152220519788005683047916838338402388293572926861341750665379244607410664768367264907641056386110479449556672189674361660847761418489203948530957281", "id": "MD_2722161522205197880056830"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2879323747447777955198388
|
2879323747447777955198388479462187861457238074314273267692665035142527616258491111872534282498080097214043316906832199075282349826256394323460718419366114
| 2025-04-16T16:04:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.325708
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3762196009558845066039038
|
3762196009558845066039038072481241218351356641735830852756672173875094243086866294247342827241455381220770242224684450590675948344494103508130299492845655
|
8949007234403207550116777283468187353406978501767290776899475765995720584086320546294443771969178081546367610779314489078711945372000839748154630466346003
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1454521215,
0.067285384,
-0.4558563281
],
[
-0.0323337574,
0.0184014893,
-0.2149502144
],
[
-0.9936608016,
1.2151011642,
-0.1088527722
],
[
-2.3775530907,
0.5636949713,
0.0741767841
],
[
-2.0372072507,
-0.7118945597,
0.8733554381
],
[
-0.8645100654,
-1.2502280836,
0.0339127067
],
[
-1.4472075834,
-1.7229887801,
-1.3219673811
],
[
-2.1700195215,
-0.5639711364,
-2.0294058958
],
[
-2.9954061239,
0.2041488262,
-1.160452967
],
[
-0.727577064,
1.797276702,
0.78110782
],
[
-0.9139788026,
1.8815315777,
-0.9711702845
],
[
-3.0958189841,
1.2173570642,
0.5720352763
],
[
-1.7279145385,
-0.4625672463,
1.8943167153
],
[
-2.8868063988,
-1.3970703782,
0.9218980558
],
[
-0.2639850437,
-2.0330798902,
0.4997426901
],
[
-0.6543669425,
-2.1030109959,
-1.9746078068
],
[
-2.1453152432,
-2.5449234401,
-1.1280691954
],
[
-1.4263976223,
0.0859124576,
-2.5167032896
],
[
-2.8320813072,
-0.9373870963,
-2.8152796116
]
] |
[
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_0663"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4697/MD_3085938203146077938794697.json
| null |
{"dipole-moment": 1.8419, "electronic-spatial-extent": 961.8389, "enthalpy": -422.589788, "heat-capacity": 28.945, "homo-energy": -0.23585, "homo-lumo-gap": 0.21760000000000002, "internal-energy-298K": -422.590733, "lumo-energy": -0.01825, "polarizability": 73.58, "zpve": 0.159953, "hash": "3085938203146077938794697493018022392258383703630095487351372912967714015246206813135105339754024204167534516697887098510589081647889658782603355021968430", "id": "MD_3085938203146077938794697"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2873131124251390232113896
|
2873131124251390232113896797337166538061712135629085414656958546014023338889843222198323340504839958879788854110404171984208811946436074710798798606317376
| 2025-04-16T21:51:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.529212
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1062130869761027664498039
|
10621308697610276644980393188316234853543009241587342437662279855878166040457009738275951956148801188556106393176667492221704292763629181920962424974797164
|
11321553210241656447890375509102919137932982557509822355213973832864299420989507370799589791151115635835697557754165120236652564822333910732201797845628227
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4464452478,
-0.4649100509,
-0.7659516149
],
[
0.9289090283,
0.137006058,
0.5426862639
],
[
1.3642944658,
1.4947068957,
0.3189324656
],
[
2.4023581533,
1.7460113688,
1.2383324627
],
[
3.708322861,
0.9831750532,
1.1084144604
],
[
2.649322757,
0.6120570419,
2.1671392216
],
[
2.1451802961,
-0.512115505,
1.2128302416
],
[
3.4548878061,
-0.3278406723,
0.3675322451
],
[
4.4332729699,
-1.3182069775,
0.602777858
],
[
0.0558629431,
-1.4732764075,
-0.5959520165
],
[
-0.3578974109,
0.1455691442,
-1.1856354563
],
[
1.2497342141,
-0.5231758324,
-1.5047293221
],
[
0.0934218642,
0.1520303969,
1.2626766821
],
[
2.4461037293,
2.7760047251,
1.5721231002
],
[
4.675349686,
1.4594385821,
1.2331181024
],
[
2.6580332285,
0.6419447843,
3.2487280217
],
[
1.9868002499,
-1.5184815388,
1.6001637409
],
[
3.3453774846,
-0.2800075029,
-0.7190147564
],
[
4.621739966,
-1.3238039829,
1.54867031
]
] |
[
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_2853"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2179/MD_1357293279624825341622179.json
| null |
{"dipole-moment": 1.9842, "electronic-spatial-extent": 1030.4669, "enthalpy": -422.52264, "heat-capacity": 30.876, "homo-energy": -0.23303, "homo-lumo-gap": 0.31651999999999997, "internal-energy-298K": -422.523584, "lumo-energy": 0.08349, "polarizability": 73.79, "zpve": 0.157693, "hash": "1357293279624825341622179060842365997464686059139053322449089658806257309702290112269377536487933774310507205265136239498243148813753710965552377686246014", "id": "MD_1357293279624825341622179"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2879425801770254072125121
|
2879425801770254072125121636457965321473390936395597432846987777862854799666816183193874579968487118522375817295628111083506336868545587222828881710528174
| 2025-04-16T15:44:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.748854
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8663365530037343884471299
|
8663365530037343884471299975994850600144756229537504054000915593553615179921297643320517574643197374096938562084173652452952064359934595492712204706407073
|
10339514385482614693733986464388014846455277525197295251240067101692733333138501772719106780863053954719117206950303829596039788766344849877757413209460029
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.5931573621,
1.0116183123,
-0.1797680671
],
[
-2.2707095508,
0.3424215085,
0.0612663373
],
[
-2.0461069044,
-0.7630389216,
1.1233929431
],
[
-0.9881418758,
-1.1794623647,
0.0695739621
],
[
-0.4568136702,
-2.5613402944,
-0.1503070122
],
[
-1.8791150331,
-0.6378157271,
-0.9702525752
],
[
-0.0014418666,
0.0033350603,
0.1630887641
],
[
1.1962298228,
-0.0137489331,
0.2210338268
],
[
-0.9840800318,
1.1931077124,
0.143291494
],
[
-3.8339224079,
1.6871233448,
0.6474719733
],
[
-3.5638483388,
1.5998513455,
-1.1024900282
],
[
-4.3914656319,
0.2695292434,
-0.2679582884
],
[
-1.7220958951,
-0.4816765064,
2.1295504114
],
[
-2.8730762854,
-1.475504554,
1.1533171399
],
[
0.2115067651,
-2.8357086693,
0.671422867
],
[
-1.266939655,
-3.292463906,
-0.2097392533
],
[
0.1223369075,
-2.5999786578,
-1.0776349533
],
[
-0.8897720594,
1.817611777,
1.0366074192
],
[
-0.8450067769,
1.81611256,
-0.7441531606
]
] |
[
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_1765"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5052/MD_1788008336709361432015052.json
| null |
{"dipole-moment": 2.887, "electronic-spatial-extent": 1076.5863, "enthalpy": -422.565647, "heat-capacity": 33.244, "homo-energy": -0.22749, "homo-lumo-gap": 0.21323, "internal-energy-298K": -422.566591, "lumo-energy": -0.01426, "polarizability": 75.66, "zpve": 0.155315, "hash": "1788008336709361432015052032963352789280029563349590995111185317947016504509529982897666429214080274760135765785693101571866411704573378835793514378755424", "id": "MD_1788008336709361432015052"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2876516488647634855388983
|
287651648864763485538898368654406274142912837458857450758624213704538927589275682613630854138280764576534952492204770430628773858915810864857385559656044
| 2025-04-16T18:54:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.330805
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9349818330153021582601360
|
9349818330153021582601360686847005997687958600448317263844963727026163768297438455825808427555772074257331725260366365682831689938483687011076016904380631
|
2660056860634814882312959608293578555682012782680656520197400515613200563265586325227624182702945170627624736374564243412947928704694780326251690364852128
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.08415738,
1.2980507024,
-0.6605775267
],
[
2.3323349074,
1.8595898419,
0.7693863154
],
[
3.3397653212,
0.9322367819,
1.452145284
],
[
3.1036840541,
-0.4243457493,
1.0687775604
],
[
1.7317730261,
-0.7057216804,
0.8956301908
],
[
1.0292026397,
-0.687890186,
2.1249994098
],
[
0.5754241489,
0.6463177718,
2.3954405474
],
[
0.8598273037,
1.4322103008,
1.1221632629
],
[
1.0487202493,
0.3707437638,
0.0112889034
],
[
1.6018975329,
2.0286202675,
-1.3143535792
],
[
2.9299884231,
0.8368801031,
-1.175867937
],
[
2.6074876458,
2.9090281654,
0.8957834081
],
[
4.359748539,
1.167826991,
1.1308058498
],
[
3.3000491173,
1.0317362628,
2.5465372496
],
[
1.6872181171,
-1.7254323011,
0.5099516117
],
[
-0.4986917142,
0.6106349673,
2.6153510934
],
[
1.089859187,
1.0435346177,
3.2803030363
],
[
0.1353406358,
2.2201585619,
0.9121057235
],
[
0.195772426,
-0.0236202526,
-0.5436343037
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0298"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7265/MD_7876518320791048024227265.json
| null |
{"dipole-moment": 2.5243, "electronic-spatial-extent": 864.9112, "enthalpy": -422.555042, "heat-capacity": 26.549, "homo-energy": -0.25156, "homo-lumo-gap": 0.33063, "internal-energy-298K": -422.555986, "lumo-energy": 0.07907, "polarizability": 72.71, "zpve": 0.161566, "hash": "7876518320791048024227265547147247810454896215599376667664616784083208168836579680159678433547034700258060451581682687442385401081103069819086749202293701", "id": "MD_7876518320791048024227265"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9393244097822607469302947
|
9393244097822607469302947936993990796301755810270386865186672588987622506320705787840012049624857605457350973585835760407510355648168274830917587637164790
| 2025-04-16T17:14:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.276454
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7802852843321978024348179
|
7802852843321978024348179989083736898025101485929255038831737264667247416096327554641809387424915289478731814324539331687213216082593315489196210337411082
|
10144564666249089705738009470403482177238099025581734651332888955387532085698075247374844038183529916807079926352957761771930655798974173240088790102787313
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0125972861,
1.4941124346,
0.2095361758
],
[
1.3224848453,
1.6666738835,
-0.3054980968
],
[
1.4262159273,
0.2707686064,
-0.6483644219
],
[
1.1239330357,
0.0871900858,
-2.1730852428
],
[
-0.4438196054,
0.112838026,
-2.3636876551
],
[
-0.7668440152,
-0.6575530917,
-1.0969059232
],
[
-1.9065973391,
-0.7898652259,
-0.1922142881
],
[
-0.9233601413,
-0.8452539275,
0.8967722537
],
[
0.0432826291,
-0.0341564589,
0.0009478621
],
[
-0.0656093143,
1.7764283037,
1.2692338978
],
[
-0.7668137847,
2.0647403166,
-0.345790128
],
[
2.3756621861,
-0.1674743254,
-0.3296749643
],
[
1.6256779597,
0.8727914476,
-2.7424172933
],
[
1.5138559574,
-0.8777799443,
-2.516259597
],
[
-0.8273460412,
1.1355968639,
-2.3594505931
],
[
-0.745678893,
-0.3681509214,
-3.2964522787
],
[
-0.390491581,
-1.6844555932,
-1.2612039094
],
[
-1.2927533698,
-0.3543764299,
1.8012231424
],
[
-0.6262724396,
-1.8804694,
1.10933954
]
] |
[
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_0534"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9847/MD_1906998689224431081619847.json
| null |
{"dipole-moment": 1.2641, "electronic-spatial-extent": 973.2656, "enthalpy": -422.478068, "heat-capacity": 28.455, "homo-energy": -0.24834, "homo-lumo-gap": 0.31142000000000003, "internal-energy-298K": -422.479012, "lumo-energy": 0.06308, "polarizability": 74.62, "zpve": 0.159064, "hash": "1906998689224431081619847002418654963614106586717067900632853080349709321330643894141395758429627945996747386156214419452429179665985651049341691251728145", "id": "MD_1906998689224431081619847"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9399397531997972776627804
|
9399397531997972776627804437443569287364208809230016081764844878899158099800269165898953085405432921045195220513526264774096777705014895246485335111321472
| 2025-04-16T16:08:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.871903
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1942198789599176085998573
|
1942198789599176085998573376716601436064222039940074334615514020910653517597585459399431796339547704232994443512816401695160264193711978004539486996573107
|
2860307837890274023120036781560284535195842935196018731235608540043588150860941147609533285032614488464802771493320600365859806398749503995819965938724302
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2369618319,
0.6099989615,
1.2844043569
],
[
-1.0168714898,
-0.2123646934,
0.0072198653
],
[
-1.2227780935,
0.6474817554,
-1.2474451574
],
[
-1.984311435,
-1.2857010763,
-0.0140960881
],
[
-1.344890963,
-2.553708729,
-0.0292215154
],
[
0.1198365969,
-2.2603795535,
-0.0166944072
],
[
0.3189518766,
-0.9396009721,
0.0039410081
],
[
1.6385177829,
-0.2833032129,
0.0210368827
],
[
2.6956909387,
-0.8732630183,
0.0179409714
],
[
-1.1110608896,
-0.0175110401,
2.1705774747
],
[
-0.5299871438,
1.444206641,
1.3456523332
],
[
-2.2507948855,
1.0206430012,
1.2913402736
],
[
-1.0868419809,
0.0464610855,
-2.1503392423
],
[
-2.236542603,
1.0583075109,
-1.253583919
],
[
-0.5153092325,
1.4830277975,
-1.2760410677
],
[
-1.6534175031,
-3.150866969,
0.8443528689
],
[
-1.6435262612,
-3.1247813539,
-0.9234306125
],
[
0.8987939827,
-3.012373087,
-0.0234457949
],
[
1.6138546951,
0.8287065326,
0.0371668395
]
] |
[
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_1586"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9579/MD_6430880211081147221519579.json
| null |
{"dipole-moment": 1.5891, "electronic-spatial-extent": 1169.6487, "enthalpy": -422.567964, "heat-capacity": 34.089, "homo-energy": -0.24652, "homo-lumo-gap": 0.17995, "internal-energy-298K": -422.568908, "lumo-energy": -0.06657, "polarizability": 79.61, "zpve": 0.154496, "hash": "6430880211081147221519579594229274342042721511007844060240482041340655760337728156749508051124895340439127093223500806203355664054268576237558690494536722", "id": "MD_6430880211081147221519579"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9399751292819613361186752
|
9399751292819613361186752858392971700046608372445217830657259871574118421988264535309086657845679301040350626586713931506691192795771556254778669953268002
| 2025-04-16T16:54:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.690848
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4553605840155059995836829
|
4553605840155059995836829160952475298301533160919064902326947701297573187518113152740000541079614285064899523004932558699112851556877814832706897040454608
|
10568627434948058727142890858065375214079639732335659310379725638154257121240121352905949728199308794799376950664578748500561567271966773876611544168366288
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4788645828,
0.2021415767,
0.7287846599
],
[
-0.8081815486,
0.6338598153,
0.405721268
],
[
-1.993744107,
-0.1606556757,
0.8951183509
],
[
-1.6813126408,
1.1973730416,
1.4988809433
],
[
-2.4645187452,
2.374140987,
0.9625167311
],
[
-1.8266092106,
3.7615145762,
1.1735192355
],
[
-1.3418944858,
3.7993473127,
-0.1838537978
],
[
-2.004946709,
2.5566514556,
-0.5166746445
],
[
-1.0093519607,
1.4413220758,
-0.878884258
],
[
0.6798887074,
-0.5691724418,
0.18773399
],
[
-2.8657234459,
-0.2675101007,
0.2549183166
],
[
-1.7748199858,
-1.0219496305,
1.5167260472
],
[
-1.3166488122,
1.2192945685,
2.520276483
],
[
-3.5381451777,
2.3131373903,
1.1543938046
],
[
-2.5392348616,
4.5722418278,
1.3727223552
],
[
-1.0111332304,
3.8131545363,
1.90548562
],
[
-2.7794812738,
2.7176416514,
-1.2748675241
],
[
-1.3705914001,
0.8214646458,
-1.7080534171
],
[
-0.0623964851,
1.8976621975,
-1.1803891836
]
] |
[
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_1983"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3874/MD_2355799022166372335293874.json
| null |
{"dipole-moment": 2.3157, "electronic-spatial-extent": 1041.9641, "enthalpy": -422.528324, "heat-capacity": 30.355, "homo-energy": -0.24197, "homo-lumo-gap": 0.31939, "internal-energy-298K": -422.529269, "lumo-energy": 0.07742, "polarizability": 74.14, "zpve": 0.158176, "hash": "2355799022166372335293874719568142794336430792899061269630772842193155610640834803453579041478567321096207721538572687498132518550955300354453251706603989", "id": "MD_2355799022166372335293874"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9397751857852449865994107
|
9397751857852449865994107255708003441286291417770343343609341361273854232294313222318464457862876130209723277914264545066222999982281216693517215149491512
| 2025-04-16T18:32:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.585921
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1268828294473432219441613
|
12688282944734322194416133726998068713397683697136007718423713507660104039763109718719205121524925685000159727562448313970714779836651851740440443983345341
|
803834474282488835090637856842599493472568278273048636812961427882651744666619903259345046845820515126545951775884284004428779742619274646156771676714938
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3571002927,
1.234060164,
-0.1575841774
],
[
-0.1796852191,
-0.0701742451,
0.4689353274
],
[
1.244272179,
-0.0098294357,
0.1691921655
],
[
2.3422796437,
-0.2538274548,
1.2218038504
],
[
2.8785452601,
1.1997205321,
1.3367788978
],
[
1.5765946495,
1.9900084848,
1.4360088084
],
[
1.136205661,
1.5191987944,
0.0311204307
],
[
2.3026974541,
2.0323911976,
-0.7911463317
],
[
3.4134290526,
1.6232276002,
0.0542794089
],
[
-0.6731695633,
1.1294585342,
-1.2044857397
],
[
-1.0728735535,
1.8591343073,
0.3847289629
],
[
1.4394185775,
-0.5364551421,
-0.7740245577
],
[
1.945435377,
-0.6106487917,
2.1772582199
],
[
3.1039745496,
-0.9536534119,
0.8716220177
],
[
3.653892911,
1.361682916,
2.0861305053
],
[
0.9146174377,
1.648868776,
2.2331907218
],
[
1.7207848595,
3.0715082435,
1.5009093669
],
[
2.4030907921,
1.5417701367,
-1.7655910195
],
[
2.3240717242,
3.1206737844,
-0.9356717977
]
] |
[
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_0518"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1798/MD_3231446657166674973611798.json
| null |
{"dipole-moment": 1.0687, "electronic-spatial-extent": 921.0786, "enthalpy": -422.52718, "heat-capacity": 27.528, "homo-energy": -0.24376, "homo-lumo-gap": 0.31954, "internal-energy-298K": -422.528124, "lumo-energy": 0.07578, "polarizability": 73.53, "zpve": 0.16043, "hash": "3231446657166674973611798328825332913216829539895439940567685949098766287030661585086656210940661969989901544261241305736963936195803098406383054648367916", "id": "MD_3231446657166674973611798"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9402841587038490555244156
|
9402841587038490555244156574758304666877950941618662849650717552196288825391122614569553780192227193371697485292212133983131825005038533094117293628338351
| 2025-04-16T17:38:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.680507
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1295998963804472106940668
|
12959989638044721069406680152257304351547937183477210156236924811337400010773090558140427921860823487167682440649082384167696497128878307069313030085517025
|
11835355316532707954526133607299034590188041061568176830628831866961810107848135443615866617556022533730728728694816483017425918568702795120549743274701387
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7168259075,
-0.7571665091,
-0.0490444642
],
[
-0.8904690817,
-0.5593128967,
1.0458122126
],
[
-0.3221794168,
-1.7162172973,
1.9365599466
],
[
-0.0954723648,
-0.5408164034,
2.9290356139
],
[
-1.4152493087,
0.0727246221,
2.358764838
],
[
0.998367228,
0.2827948873,
2.2071291487
],
[
0.369583405,
0.2662184426,
0.8077449323
],
[
0.5046631191,
1.2571816416,
-0.2549322152
],
[
1.1156473992,
-0.0463199853,
-0.3692301909
],
[
-1.13838457,
-0.9820057826,
-0.7906109622
],
[
-1.1115360381,
-2.3988907267,
2.2565384953
],
[
0.5506207301,
-2.2685648562,
1.577165136
],
[
0.0310671763,
-0.7128705105,
3.995859221
],
[
-2.3077264679,
-0.4341074144,
2.7308759527
],
[
-1.5462914631,
1.1582845405,
2.3919673751
],
[
1.1104684143,
1.2934925927,
2.6104669705
],
[
1.9762966925,
-0.2072242266,
2.2144677175
],
[
-0.3265479191,
1.4384343727,
-0.9339251256
],
[
1.2047570831,
2.0831502993,
-0.139040562
]
] |
[
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_1823"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5920/MD_1118754875168316569035920.json
| null |
{"dipole-moment": 1.3972, "electronic-spatial-extent": 967.9647, "enthalpy": -422.528925, "heat-capacity": 30.635, "homo-energy": -0.25017, "homo-lumo-gap": 0.33192, "internal-energy-298K": -422.529869, "lumo-energy": 0.08175, "polarizability": 74.32, "zpve": 0.158095, "hash": "1118754875168316569035920584726359371707507251955841654887064598722104805847639519939800707194909685740257234889673540953572988388597762140942513315908611", "id": "MD_1118754875168316569035920"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9414387176649703126329183
|
9414387176649703126329183831983008879013203506690851392709181780274778514850747411688105995920101593294114008712370459625606656413635986137617542565187048
| 2025-04-16T16:45:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.805499
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5282945789985415739787054
|
5282945789985415739787054079462397042784322396696279380493902594703909477067670081302072170604132501167837727292105368796492889640257557915038686191459322
|
184752472119007788770771365729396194651234442482126042598987206193971171648957189288250198010353980068647798423831280938594913903969176541102728842722126
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.7106866031,
-0.6024338119,
1.2717830635
],
[
1.1492773417,
-0.0534167499,
-0.0422334416
],
[
1.7113843035,
-0.7451383099,
-1.2863219236
],
[
1.315903702,
-2.2169299786,
-1.5069817631
],
[
1.2988469596,
-2.4374525167,
-3.0239802223
],
[
1.3086427796,
-3.5073574325,
-3.5730759244
],
[
1.2638545792,
-1.0765166621,
-3.7188267956
],
[
1.3118200661,
-0.0432367519,
-2.5970454807
],
[
1.0657375503,
1.1298670515,
-2.7071167425
],
[
1.4802690056,
-1.6655606433,
1.3997518491
],
[
2.8002540228,
-0.4924995693,
1.3128454233
],
[
1.2905331946,
-0.0685128306,
2.1292733181
],
[
0.055696706,
-0.1501291458,
-0.0501030475
],
[
1.3586576321,
1.0174698994,
-0.1277356802
],
[
2.8117758937,
-0.6828344366,
-1.2576308626
],
[
1.9615800574,
-2.951218623,
-1.021396961
],
[
0.2945385586,
-2.3984662308,
-1.1421367391
],
[
2.1334592713,
-0.9671972801,
-4.3781736847
],
[
0.3786226127,
-0.9574188579,
-4.3507625354
]
] |
[
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_5657"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6962/MD_9055364748371629872906962.json
| null |
{"dipole-moment": 1.7555, "electronic-spatial-extent": 1353.238, "enthalpy": -422.601199, "heat-capacity": 33.431, "homo-energy": -0.2406, "homo-lumo-gap": 0.19862000000000002, "internal-energy-298K": -422.602143, "lumo-energy": -0.04198, "polarizability": 75.75, "zpve": 0.155063, "hash": "9055364748371629872906962161801903039918693987969607532325588672666870663831831115316525690670829559863604384316525232130824533159290264422411331533416826", "id": "MD_9055364748371629872906962"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9414748458256009856751817
|
9414748458256009856751817856298173025423691858352783840270286820751208772751818531304686520150680349173766975717009978812272504842653618958179475653945494
| 2025-04-16T18:09:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.349499
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7733124847751443610361604
|
7733124847751443610361604630637530931095651533213220463275262841571418560780665994221109848645461423872764601424776539431395396653605502434041213003602468
|
6098374689114427248295264591707549424445191548844021986332263431923660324816125602788565669989128173808943898896215281743523834817108315999874947915563332
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.31071077,
-0.3074203361,
0.0140549678
],
[
0.1216945444,
-0.1522475377,
0.1243517067
],
[
-0.5307531749,
0.655861673,
1.2497493138
],
[
-1.1790543906,
1.9658617413,
0.7348368899
],
[
-2.1268483261,
1.7958927681,
-0.4650796594
],
[
-2.8229451057,
0.5644144524,
-0.4965541874
],
[
-3.5965078496,
0.2651691387,
0.648759666
],
[
-2.8113539464,
-0.3501434102,
1.7806385525
],
[
-1.5072043418,
-0.2086957915,
2.0199234114
],
[
-0.5981788801,
-0.6027509717,
-0.5891511906
],
[
0.2893820578,
0.9291436462,
1.9211482199
],
[
-1.7148841474,
2.4109244621,
1.5800468644
],
[
-0.394708311,
2.6772071737,
0.4517336046
],
[
-2.8359686206,
2.6389962102,
-0.4911353946
],
[
-1.562889505,
1.8155858196,
-1.4027204443
],
[
-4.1447075435,
1.1595260426,
0.9943751409
],
[
-4.3571911922,
-0.4519127842,
0.3182098932
],
[
-3.3967563454,
-0.9820550829,
2.4460794433
],
[
-1.0757318319,
-0.7600300134,
2.8516425017
]
] |
[
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_0885"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9790/MD_6511919173062797296009790.json
| null |
{"dipole-moment": 3.3578, "electronic-spatial-extent": 1143.3069, "enthalpy": -422.550191, "heat-capacity": 31.375, "homo-energy": -0.23613, "homo-lumo-gap": 0.20783000000000001, "internal-energy-298K": -422.551136, "lumo-energy": -0.0283, "polarizability": 77.81, "zpve": 0.157651, "hash": "6511919173062797296009790845867316278010690744451441809152326983820325259851439759010915047986229968547752850205000966845737969536497668148767607070683306", "id": "MD_6511919173062797296009790"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9418351506311529731770523
|
9418351506311529731770523713264256121985369048205950427007337534369667390949588064207327085926594001644331220960814568725004009006200059777998808120157743
| 2025-04-16T21:38:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.008903
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1023177000978178924038379
|
10231770009781789240383793541118575168522309994603923881819087872359390608693861141867962826541654386019918027899570495306730916558808582209231033300147792
|
4422755846192569177219414786986147092022600451936387118334407671204293136285691695043929111920359283232562813508702829752411789653124671035203712897882513
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1500833466,
0.8828061541,
-3.2602676146
],
[
0.3406831614,
0.0560051661,
-2.29405477
],
[
-1.0775771997,
-0.4763879293,
-2.6892806474
],
[
-0.4902794008,
-1.4609310281,
-3.6075243971
],
[
0.3431698907,
-1.5081725923,
-2.393653425
],
[
-0.9180250341,
-1.4502290329,
-1.4884384494
],
[
-0.6158756964,
-0.6531449502,
-0.2284115235
],
[
0.3314883703,
0.4364835509,
-0.8177829074
],
[
1.6672114491,
0.3591035494,
-0.3370373951
],
[
2.1986613345,
0.9139478875,
-2.9510053574
],
[
1.0852959473,
0.4550809925,
-4.2639375603
],
[
0.7840306206,
1.9153992816,
-3.2980553421
],
[
-1.9552544139,
0.0761919125,
-3.0298700114
],
[
1.185018731,
-2.2004904334,
-2.3797121885
],
[
-1.5629475924,
-2.3271156212,
-1.4539306475
],
[
-1.5183497287,
-0.232165203,
0.2267932432
],
[
-0.0931825633,
-1.2437047233,
0.530444724
],
[
-0.0688917154,
1.4507106227,
-0.6692984195
],
[
1.6700602033,
0.6228726865,
0.5881916789
]
] |
[
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_4053"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3932/MD_9121609767404240441313932.json
| null |
{"dipole-moment": 2.9503, "electronic-spatial-extent": 987.9388, "enthalpy": -422.50336, "heat-capacity": 31.205, "homo-energy": -0.22874, "homo-lumo-gap": 0.29727, "internal-energy-298K": -422.504304, "lumo-energy": 0.06853, "polarizability": 74.39, "zpve": 0.157066, "hash": "9121609767404240441313932395424810495944830997219457601681765585215234561408555658264146904239420835087603733128854663774193738108334919549054744488099723", "id": "MD_9121609767404240441313932"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2888545528536044944593107
|
2888545528536044944593107764306360299149475059437278583517904713104877210915915613801294052577098815449912388585884998115705095569994606308215805654194000
| 2025-04-16T18:16:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.163509
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1118533415180991470737505
|
11185334151809914707375052789650922888027575230280124063162220699124741975943361706256710783920639514648919006133017570369605188021305450348402415042213366
|
4666070232064938142839126188727582998479649354973619113921972147992771839461838393939452097705554494278852495295723608905709218737558228182220432331518787
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.391306636,
0.1329723952,
-2.0833877767
],
[
1.1571087264,
-0.046849455,
-0.8053895677
],
[
2.2210434578,
0.8804228846,
-0.5450998439
],
[
2.5432031257,
-0.5064197319,
-0.6484505107
],
[
2.5314079558,
-1.2384752488,
0.7018906008
],
[
1.8046986701,
-2.5869789918,
0.4577298051
],
[
0.3249671613,
-2.1027214463,
0.3221011354
],
[
0.4982986809,
-0.5676367291,
0.4907357383
],
[
1.561145979,
-0.4936413496,
1.4420082398
],
[
-0.1791602709,
-0.764788634,
-2.3411897132
],
[
-0.3187911654,
0.9624523211,
-1.990597711
],
[
1.0707495926,
0.3622475913,
-2.9078440189
],
[
3.1890664937,
-0.8120560998,
-1.4665387895
],
[
3.4689201421,
-1.2794763443,
1.2554541725
],
[
2.1674492118,
-3.1026962502,
-0.4362139045
],
[
1.9341896978,
-3.2564573832,
1.3103487478
],
[
-0.1302319152,
-2.3840415444,
-0.6305324183
],
[
-0.3004348193,
-2.5009230445,
1.1236106031
],
[
-0.36853404,
-0.0181672491,
0.8585337618
]
] |
[
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_1995"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6184/MD_2427589390406296044106184.json
| null |
{"dipole-moment": 2.9469, "electronic-spatial-extent": 942.3524, "enthalpy": -422.546978, "heat-capacity": 29.306, "homo-energy": -0.24648, "homo-lumo-gap": 0.32885, "internal-energy-298K": -422.547922, "lumo-energy": 0.08237, "polarizability": 72.76, "zpve": 0.158795, "hash": "2427589390406296044106184056783984075295971252058534578774363367578908472848084882212220018647996033915421607254395856255473476423764820979454655223561090", "id": "MD_2427589390406296044106184"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2892057025663927748135397
|
2892057025663927748135397383215846493286215737613242855463111532493785564880028395653809069873184046218554578488682015234988459552672212371846425938143933
| 2025-04-16T16:31:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.842805
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7763039977598916054280865
|
7763039977598916054280865553868130165754332689177610553715646707609346993464611284217750562570337034575704258759030321098517347380003323196291303078428362
|
6878258471850744622004480547885757122367293392513930739198734329096125374623290050966373415736762899815185431817515508581362989084731424856609964358299703
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3752084154,
-0.3169542945,
1.128317605
],
[
0.9965804974,
0.147303933,
-0.2819163699
],
[
1.6977774901,
-0.618628866,
-1.3622091061
],
[
1.7207297367,
-0.3779287692,
-2.897543599
],
[
2.7882205769,
-1.4288657322,
-2.5415905018
],
[
3.1986098205,
-0.6064505121,
-1.3947400189
],
[
1.7724794211,
-2.1597510448,
-1.5940750396
],
[
0.6157212816,
-2.9508590565,
-2.1309834557
],
[
-0.4672458417,
-2.4991900405,
-2.4176067997
],
[
1.074983581,
-1.3560440038,
1.2980914755
],
[
2.4560598134,
-0.2501758087,
1.2793551329
],
[
0.8828130293,
0.3000064274,
1.8849742183
],
[
-0.0815281484,
0.0406265494,
-0.4510213581
],
[
1.2367042277,
1.2096695454,
-0.4101649226
],
[
0.8465136847,
-0.6800461135,
-3.4733607047
],
[
2.1282228184,
0.5890856527,
-3.1945304214
],
[
3.574172736,
-1.8736524031,
-3.1515547722
],
[
2.2962061085,
-2.7100857888,
-0.8070722191
],
[
0.8242489314,
-4.0390930841,
-2.2505537329
]
] |
[
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_5016"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1366/MD_5491332811130852145911366.json
| null |
{"dipole-moment": 0.8917, "electronic-spatial-extent": 1142.3398, "enthalpy": -422.493898, "heat-capacity": 32.695, "homo-energy": -0.23883, "homo-lumo-gap": 0.20196999999999998, "internal-energy-298K": -422.494843, "lumo-energy": -0.03686, "polarizability": 76.09, "zpve": 0.154781, "hash": "5491332811130852145911366029493335084438729431358740891746079647138636929589084570405397597854393635239147205151302609899571865821950906772408409404311940", "id": "MD_5491332811130852145911366"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2893395757868841746092360
|
2893395757868841746092360723349663710634119499329415794121015146888406663210439727105536325850044700439058943367510660944164368279972619277206406590765464
| 2025-04-16T20:15:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.510799
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1150731183286145119865384
|
11507311832861451198653840489803188558324764294251913000213366209023603097431791776013190138929430226464127218411804896351584097873646090098197842400883686
|
12302110679960999909684465528582886356510176064417573165891095127595609944073858631161293889507459005617025023517104354546059950068003498430387316595141919
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.73931453,
0.517312183,
-0.0835416215
],
[
0.324258562,
0.4093369247,
-0.1045924683
],
[
-0.2374979395,
0.7462282709,
-1.447671223
],
[
-0.5758188633,
2.0912692881,
-2.0084658898
],
[
-1.6253817786,
0.9894746069,
-1.9984791937
],
[
-1.2437370035,
-0.0407780131,
-3.0300551508
],
[
-1.5489879829,
-0.1636830413,
-4.4836177575
],
[
-2.0049290568,
-1.2341325026,
-3.4948842756
],
[
0.0967786181,
-0.1652304889,
-2.5168158195
],
[
2.073134644,
-0.0618399752,
-0.7778303746
],
[
-0.0017284325,
-0.6019944214,
0.1833067671
],
[
-0.0563013933,
1.1127709406,
0.6427392552
],
[
-0.7354148512,
2.8749144875,
-1.274153827
],
[
-0.1293424533,
2.4139964323,
-2.9442403915
],
[
-2.5810073875,
1.068203543,
-1.4975450847
],
[
-2.2920583892,
0.4971131873,
-4.9173194379
],
[
-0.7244947202,
-0.4174062854,
-5.1409000337
],
[
-3.0608588085,
-1.3014979526,
-3.2528991891
],
[
-1.4782906336,
-2.1821466437,
-3.5073278041
]
] |
[
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_5098"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0184/MD_9500970117853384555600184.json
| null |
{"dipole-moment": 2.0388, "electronic-spatial-extent": 1237.1884, "enthalpy": -422.48277, "heat-capacity": 32.907, "homo-energy": -0.23029, "homo-lumo-gap": 0.29206, "internal-energy-298K": -422.483714, "lumo-energy": 0.06177, "polarizability": 76.49, "zpve": 0.155695, "hash": "9500970117853384555600184345079077009784081669635817194805962976180490516632570576222572880329721296181072334642234603702900198276938136854973031049100583", "id": "MD_9500970117853384555600184"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2893340708746696951898242
|
2893340708746696951898242804908444453467625612042850092290520045616082906649376514316912300904803455938963168469915856414393281815445906315495135429604780
| 2025-04-16T20:04:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.531054
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3910420389547743869486278
|
3910420389547743869486278748058651986715829145055978847753650621955633701313483810088127175397821204712961285392986471503695121610595198463225721157620688
|
3401681928318968666819000965651084873327720007087016048112611584500139987184215879043257704384860850639579430632003507485018489269691632619052730728485855
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1387257536,
-0.136254783,
0.6767745813
],
[
0.0146110264,
-0.0871591591,
0.2699781655
],
[
-1.0838114355,
-1.134561579,
0.0262475482
],
[
-2.1098957074,
0.0376257695,
0.0926660103
],
[
-3.240488742,
0.1093801847,
-0.9270841552
],
[
-2.7796118678,
0.3849652711,
-2.237472754
],
[
-2.0838784632,
1.6202841283,
-2.2937465469
],
[
-0.7459041788,
1.5196318873,
-1.5629728963
],
[
-0.9372943882,
1.0677591276,
-0.092608756
],
[
-1.0094349564,
-1.5564189515,
-0.9821965318
],
[
-1.1626590686,
-1.9494803975,
0.7488958248
],
[
-2.5271272075,
0.1157931395,
1.1008282676
],
[
-3.7785309808,
-0.8425993495,
-0.9836205927
],
[
-3.9622875063,
0.8853208248,
-0.6186006675
],
[
-1.9305315259,
1.8415749686,
-3.3539206234
],
[
-2.7068454794,
2.4240999436,
-1.8653140818
],
[
-0.1258789529,
0.7968438518,
-2.1054938056
],
[
-0.2128935255,
2.4746039311,
-1.5941948685
],
[
-0.9302249539,
1.9236471015,
0.5865337819
]
] |
[
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_0679"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7131/MD_8134423318288437683407131.json
| null |
{"dipole-moment": 2.4542, "electronic-spatial-extent": 1116.48, "enthalpy": -422.559051, "heat-capacity": 29.804, "homo-energy": -0.23834, "homo-lumo-gap": 0.22197, "internal-energy-298K": -422.559995, "lumo-energy": -0.01637, "polarizability": 75.15, "zpve": 0.1588, "hash": "8134423318288437683407131458088040220300585702320707940131853311135067442550185434600722910756515128820602242524803554978101364689685092052767754016281165", "id": "MD_8134423318288437683407131"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9416265613942775193272378
|
9416265613942775193272378254017328137761342158595829568917546288929124098733358907661658526050784531261602737505206928422397587384856210618615219315727935
| 2025-04-16T18:04:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.752826
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1249769368098861729134462
|
12497693680988617291344621901420741304986404179247182445410473550985339300308801368250642010599327584296187159286889466365861208618487656556172760294759936
|
9363579717754722324730945735965523751257321465266581587721629713613551327731256861265646058260618629669494840113174463646900049611954162251515592712232920
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.3544620579,
5.1474893881,
-2.7349645115
],
[
-1.0934839166,
3.9992498319,
-1.8159632125
],
[
-1.6230368912,
2.778611674,
-1.8214328176
],
[
-1.0565421327,
1.9505994005,
-0.7017100541
],
[
-0.3304017644,
0.6721165832,
-1.1715525025
],
[
0.3035944134,
-0.0801131752,
-0.020821708
],
[
0.097434036,
-1.2413005547,
0.2281145738
],
[
-0.1293519575,
2.8192781873,
-0.0418263971
],
[
-0.1227553942,
4.0988030014,
-0.6662718651
],
[
-1.7318102715,
6.0175435741,
-2.1832565061
],
[
-0.4331296089,
5.4707863174,
-3.2354427475
],
[
-2.0864915893,
4.8886423041,
-3.5036713312
],
[
-2.3596127357,
2.3972730733,
-2.5178240928
],
[
-1.8398347898,
1.6578695126,
0.0172874533
],
[
-1.0220894468,
0.0014404542,
-1.6902263411
],
[
0.4633837182,
0.9729955154,
-1.8679784269
],
[
0.9914192628,
0.5311817203,
0.6010630117
],
[
-0.4214195663,
4.8733110762,
0.0589231474
],
[
0.8969394024,
4.3485900458,
-1.0001539719
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2449/MD_1211548637129828020062449.json
| null |
{"dipole-moment": 4.2914, "electronic-spatial-extent": 1568.8732, "enthalpy": -422.562013, "heat-capacity": 33.153, "homo-energy": -0.23449, "homo-lumo-gap": 0.21777000000000002, "internal-energy-298K": -422.562958, "lumo-energy": -0.01672, "polarizability": 80.13, "zpve": 0.154852, "hash": "12115486371298280200624492260086056784739721615368354006260909428638071110805537567729995903525072483039453623940076527663611710153390962803585149762171412", "id": "MD_1211548637129828020062449"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9425581929794828726305760
|
9425581929794828726305760917479848702319366501143994707807707409877600828425247571217266872453595684991392788179259029043785585928009548342865753014184506
| 2025-04-16T21:44:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.897736
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2638598202108312915034803
|
2638598202108312915034803855049343184807323714939322061301538997384025407619062099107753309271249004885776383462350294732290337107021429704405724546033728
|
4672959718834107449045522013643163762604368538953941438498267561900525004173328601627128809920597160805417630218020737468386510129483303290148510915738253
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.6960989855,
1.3462096498,
-3.374644259
],
[
2.6911353886,
1.8159398097,
-2.3620888974
],
[
2.4910163066,
3.2666454894,
-2.0078092907
],
[
2.8760211221,
2.3037322792,
-0.9196597221
],
[
1.6124564683,
1.5388528026,
-0.4673522761
],
[
1.8773993652,
0.4846169889,
0.575817133
],
[
2.0057641026,
-0.6949300541,
0.3576238897
],
[
1.4630706553,
1.0150216714,
-1.9365431465
],
[
0.2888601722,
1.3367152604,
-2.6477627138
],
[
4.0075490855,
0.3139454905,
-3.1795570835
],
[
3.277392421,
1.3839786097,
-4.3870128028
],
[
4.5921720666,
1.9753022848,
-3.3642702461
],
[
3.2835238017,
3.9281705393,
-2.3444705028
],
[
1.4993595913,
3.709860699,
-2.0234051394
],
[
3.7908583492,
2.3952331402,
-0.3460292439
],
[
0.8090494592,
2.1973833747,
-0.1123300867
],
[
1.9702198546,
0.8795439993,
1.6139386713
],
[
1.6680282404,
-0.061478067,
-1.9523455841
],
[
-0.3902544559,
0.6948224122,
-2.4179404189
]
] |
[
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_2686"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3519/MD_8897486060069296375063519.json
| null |
{"dipole-moment": 1.3719, "electronic-spatial-extent": 1163.4563, "enthalpy": -422.532067, "heat-capacity": 33.984, "homo-energy": -0.2485, "homo-lumo-gap": 0.2228, "internal-energy-298K": -422.533011, "lumo-energy": -0.0257, "polarizability": 76.54, "zpve": 0.154869, "hash": "88974860600692963750635191867022391568635583734816320059168517561187399997276488236721934209849566108124465678563080699869801897833748485001119508261962", "id": "MD_8897486060069296375063519"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9420102925355710971807962
|
9420102925355710971807962005390760143885473957792345270637031106490897278269080912856558102853557005267909008901288508243239619737458274801536786351568695
| 2025-04-16T17:19:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.126529
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3263106563323850222625966
|
3263106563323850222625966254416083096030405311068157830842312375654177069506558204284524372955948742053213066152977073295030657878464288011943110721168544
|
5476440715461599623526133435044482228776814032344910246514828597846378563400966562654061565052458193953068696175161125265324778106745217331579428604975536
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9927804298,
-0.1171917519,
-1.4511464142
],
[
-2.2948503039,
-0.0573323934,
-0.0976953441
],
[
-1.2071395526,
-1.1826806552,
0.1133607528
],
[
-1.2090813313,
-2.3065292609,
-0.7231447694
],
[
-0.1422987716,
-0.1047746051,
-0.14012688
],
[
1.0039377442,
-0.1683395927,
-0.498731415
],
[
-1.1575897539,
0.9864988409,
0.0050423284
],
[
-1.0248773734,
2.1740106267,
0.9385249783
],
[
-1.0472906159,
2.3882615926,
-0.541646471
],
[
-3.6231565546,
-1.0077583845,
-1.5214457305
],
[
-3.6238304085,
0.7641516216,
-1.6045858595
],
[
-2.2689384153,
-0.160429349,
-2.2707765692
],
[
-3.02589084,
-0.0126815154,
0.7139259593
],
[
-1.1898330688,
-1.48864449,
1.1702378144
],
[
-0.3674822629,
-2.3119806346,
-1.1945102048
],
[
-1.9065148503,
2.4407428255,
1.512283552
],
[
-0.0840054945,
2.2892554765,
1.4661607766
],
[
-1.9392908106,
2.8149775667,
-0.9877413134
],
[
-0.1180004863,
2.6385899324,
-1.0425501605
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2662"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2260/MD_1239044402570193762892260.json
| null |
{"dipole-moment": 2.3474, "electronic-spatial-extent": 1141.2795, "enthalpy": -422.540082, "heat-capacity": 34.513, "homo-energy": -0.24152, "homo-lumo-gap": 0.21212, "internal-energy-298K": -422.541026, "lumo-energy": -0.0294, "polarizability": 76.8, "zpve": 0.154865, "hash": "12390444025701937628922600685389770910392771803043652116016173241600676804295751009841960974506532836330253071428483621692309305642869016224559710557962788", "id": "MD_1239044402570193762892260"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9417248653924207242812931
|
9417248653924207242812931511474965461908251254949285414696765397980224405397560126353126712458955949686935606128410788454547472098385360303951335026093882
| 2025-04-16T16:01:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.952285
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8163718182650245223139726
|
8163718182650245223139726085880447387637458184387623100287987265260831560384288579802108766650570405445083111117752781363953508997055274049878913607704423
|
7828278827405728591396616690530417923816724566074795585120845747148639875139929316052299866883776289955654103660836989670102387938603416159630061847577634
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7035050826,
0.2812284902,
-0.2461926344
],
[
-0.6456796768,
0.4352366059,
0.0911432284
],
[
-1.5536510993,
-0.7837226979,
0.4528193082
],
[
-2.6999735902,
0.0646644361,
0.0467064503
],
[
-1.6935527934,
0.2400151729,
-1.026942304
],
[
-1.4658115684,
-1.2953434758,
-1.0036609821
],
[
-2.4955778956,
-2.2500298393,
-1.6417692021
],
[
-1.3853959943,
-2.7285685458,
-2.6219909044
],
[
-0.3187178888,
-2.0457906227,
-1.7195831779
],
[
1.229366589,
0.3877439809,
0.5522109688
],
[
-0.8449956426,
1.3131010285,
0.7155419624
],
[
-1.6498999459,
-1.3437752818,
1.3850715776
],
[
-1.9522416538,
0.8978101261,
-1.8581701456
],
[
-2.8058498183,
-3.0382982302,
-0.9486424375
],
[
-3.3934126078,
-1.7981278873,
-2.0680549324
],
[
-1.2903654411,
-3.8058190152,
-2.7745996253
],
[
-1.4644750535,
-2.2488539979,
-3.6013536082
],
[
0.1805339908,
-2.7553516593,
-1.0525483886
],
[
0.4466585973,
-1.4388545476,
-2.2031465532
]
] |
[
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_3099"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2461/MD_9433897749478739482252461.json
| null |
{"dipole-moment": 1.7871, "electronic-spatial-extent": 1076.5996, "enthalpy": -422.46378, "heat-capacity": 31.323, "homo-energy": -0.23453, "homo-lumo-gap": 0.29275, "internal-energy-298K": -422.464724, "lumo-energy": 0.05822, "polarizability": 75.47, "zpve": 0.156491, "hash": "9433897749478739482252461723581237890948485549953643363732230578920475148642857089087832894696593891063216785130784290340409892548709890028680900609134231", "id": "MD_9433897749478739482252461"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9417209586320579388530531
|
941720958632057938853053196958102264722518578966790246967217011477976700669550873718537413477453520668008011790093729882525229323527290194278489288213147
| 2025-04-16T21:13:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.811811
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1246201992323863574222085
|
12462019923238635742220855275237396028879681534308524040066989410409605272267604089824325253360684963566027969191051749378016121256834820685697503394721732
|
4277938558139050121758011553515597194161325013324009720207293774392479011280694543681592183057077237887278069552471467027600707443103469978601188306024541
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.4150975074,
0.4227248046,
1.5584249724
],
[
2.0353761011,
0.8662068463,
2.0590393115
],
[
2.1140264982,
1.546793614,
3.438119417
],
[
0.8590678539,
1.6370103482,
4.0807093029
],
[
1.3396327937,
1.782428316,
1.0512888116
],
[
0.2252290961,
1.2714341958,
0.2250907323
],
[
-0.0473216088,
2.0820938421,
1.365644651
],
[
2.091640826,
2.919387557,
0.5707292189
],
[
2.7349885295,
3.8574891089,
0.1821414456
],
[
3.8517571195,
-0.3038261527,
2.2497537555
],
[
3.3501755321,
-0.0458510061,
0.5714231699
],
[
4.099515183,
1.2725015752,
1.4786946131
],
[
1.3931687547,
-0.0141020529,
2.1815401507
],
[
2.7566982414,
0.9514235118,
4.0963739066
],
[
2.5904185452,
2.5357153849,
3.3274257622
],
[
0.226078193,
1.972256757,
3.4347629598
],
[
0.0113491353,
1.740290843,
-0.7328500305
],
[
-0.0538860889,
0.2225348409,
0.3137864859
],
[
3.2949754976,
4.6917037761,
-0.1630366465
]
] |
[
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_4769"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5559/MD_2913020029017242718485559.json
| null |
{"dipole-moment": 3.0987, "electronic-spatial-extent": 1185.3832, "enthalpy": -422.491152, "heat-capacity": 36.65, "homo-energy": -0.25299, "homo-lumo-gap": 0.26694, "internal-energy-298K": -422.492097, "lumo-energy": 0.01395, "polarizability": 77.24, "zpve": 0.15375, "hash": "2913020029017242718485559452214305765114368533375302554514490423440109497426755293110422265560638981090383518093907229922647657315808133154271522490068719", "id": "MD_2913020029017242718485559"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2913216131925216600319234
|
2913216131925216600319234683137993085430055929577576321456933800452319232928046015783915482020889623894549057664575429548606916311411595072001968646584503
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.363676
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4154030437059624152131163
|
4154030437059624152131163044006188309581898227586714199802711267497319093803561705953347575364743627555153315377694169262193216277248122375070186332966089
|
12145808347871800436872642557511103752136438923872499669997250484643161770236324136893246600257517698916783240521490806538082127567230711312840599679908838
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3208687572,
0.642846166,
-0.1123032233
],
[
-0.0391968718,
0.0689970846,
0.1181364516
],
[
-1.2231009992,
0.6931060182,
0.0979792428
],
[
-2.3944715437,
-0.2384558981,
0.3404223582
],
[
-1.7170276175,
-1.580098692,
0.611054874
],
[
-2.2583826302,
-2.7423156431,
0.0512982205
],
[
-0.8069239508,
-1.6973700788,
1.8149607866
],
[
-0.2319853463,
-1.3828039944,
0.4376325118
],
[
0.5624304747,
-2.3280816665,
-0.2033972259
],
[
1.9480981016,
0.548318404,
0.7831299601
],
[
1.8346993672,
0.0945893762,
-0.9097155847
],
[
1.2703565039,
1.6991795393,
-0.3888560621
],
[
-1.355858873,
1.7586979772,
-0.0555040422
],
[
-3.0276900018,
0.091283971,
1.1743616336
],
[
-3.0445443864,
-0.3179507876,
-0.5410737717
],
[
-2.7893601456,
-3.1913774024,
0.7167446642
],
[
-0.8266295528,
-0.9297081011,
2.5822220924
],
[
-0.620968109,
-2.7095306949,
2.1617781975
],
[
-0.0434163066,
-2.9478540376,
-0.6312121734
]
] |
[
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_2572"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3509/MD_1218561292127103693673509.json
| null |
{"dipole-moment": 1.9139, "electronic-spatial-extent": 1080.8721, "enthalpy": -422.550769, "heat-capacity": 35.078, "homo-energy": -0.21821, "homo-lumo-gap": 0.24334999999999998, "internal-energy-298K": -422.551714, "lumo-energy": 0.02514, "polarizability": 77.04, "zpve": 0.155088, "hash": "12185612921271036936735096698031124681463019085661147291838399180924263890695181441041208237376642393116228584887315935591489498740885843495480671435272283", "id": "MD_1218561292127103693673509"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2916641067526800273311767
|
2916641067526800273311767733484695161999916497030903204508028289050113111871156545329607361434829560530256681907422084960575584490854995992737711123400766
| 2025-04-16T19:57:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.571961
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4811914146912478839186730
|
4811914146912478839186730256993977254334888392549571324631771772102570335745899263618387494823829625250935339109493023074943784767869159750595082210256277
|
13309012005931965519643578417226412638204063373972575858574242827207960468623063655289932074255842061197564359614689412426350612229871499052419082528563443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5309402995,
-0.0893895222,
-0.066402388
],
[
0.1210048692,
-0.1806581317,
0.0151343228
],
[
-0.4128247053,
0.5110901982,
1.1108049373
],
[
-1.9610074032,
0.4064092221,
1.2057738368
],
[
-1.8336698206,
-0.2331707999,
2.5935180015
],
[
-1.0087258065,
-1.4632733274,
2.54039848
],
[
-0.2761484945,
-0.1340889009,
2.5013221096
],
[
0.641611516,
0.284755626,
3.560694577
],
[
1.5535941863,
1.066172571,
3.4092290295
],
[
2.0201721897,
-0.4899677228,
0.831915638
],
[
1.841105651,
-0.6732792202,
-0.9359327083
],
[
1.8584391,
0.9526120626,
-0.1956022723
],
[
-0.0526902686,
1.548219967,
1.1335857187
],
[
-2.4509675679,
1.3812031751,
1.2104450788
],
[
-2.4191005879,
-0.2260109451,
0.4406481042
],
[
-2.4307156931,
0.0200648245,
3.46075163
],
[
-0.9063798325,
-2.0135764103,
3.4706302452
],
[
-0.9814818697,
-2.0725277793,
1.641661176
],
[
0.4330327482,
-0.1705211166,
4.558019573
]
] |
[
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_5768"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8571/MD_7884585258204526687098571.json
| null |
{"dipole-moment": 2.2534, "electronic-spatial-extent": 1137.9957, "enthalpy": -422.520337, "heat-capacity": 32.674, "homo-energy": -0.24528, "homo-lumo-gap": 0.22438, "internal-energy-298K": -422.521281, "lumo-energy": -0.0209, "polarizability": 77.76, "zpve": 0.15549, "hash": "7884585258204526687098571138288563626259369022630223521258382826701536260304464246618008858943207297322552961007374961043217123415018740103257325175364457", "id": "MD_7884585258204526687098571"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2918093912986733304875276
|
2918093912986733304875276825604233563967696218897484100141333235285760501633069028126250126552290662529616652649509789381060059961051821187663393941369819
| 2025-04-16T15:45:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.123227
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1146267787436303583700554
|
11462677874363035837005540032254441245176011937344628973133163161793532021901637168870895364654253495862395050445391195662241781890910868144460062225026697
|
784540650771886909574012370436345780273723219791169028050502403072851525414490664601703620763996667176935129453709891878266882531111078176978626416032473
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5940473564,
0.1853731684,
-0.0121749567
],
[
0.2103028631,
0.5226437893,
-0.2057659168
],
[
-0.0558696467,
0.4791467602,
-1.6918249988
],
[
-1.3379460009,
-0.2334645022,
-2.1033733004
],
[
-1.5401345699,
-0.3076705247,
-3.6439419071
],
[
-0.4553784015,
0.3415085938,
-4.4659393583
],
[
-0.1921807851,
-0.9847533581,
-3.8028967862
],
[
0.0187055435,
-0.9077956847,
-2.262975686
],
[
0.6071870346,
-1.9544723704,
-1.5842882735
],
[
1.7751971469,
0.1802939734,
0.9332564946
],
[
-0.4305513521,
-0.1995341583,
0.3179609774
],
[
-0.001609149,
1.5222662256,
0.1974300734
],
[
0.3186221335,
1.3484939251,
-2.2242808519
],
[
-2.1390035298,
-0.4029051071,
-1.3944788504
],
[
-2.486015242,
-0.6046106118,
-4.0780643886
],
[
-0.6141405321,
0.2757602593,
-5.5391429939
],
[
0.041351129,
1.2581153341,
-4.1682020171
],
[
0.0440308858,
-1.8859730488,
-4.3536568218
],
[
1.2979470063,
-1.565966663,
-1.0266040182
]
] |
[
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_5484"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4637/MD_4630575191502107970984637.json
| null |
{"dipole-moment": 2.16, "electronic-spatial-extent": 1149.3761, "enthalpy": -422.469941, "heat-capacity": 32.951, "homo-energy": -0.19799, "homo-lumo-gap": 0.25202, "internal-energy-298K": -422.470885, "lumo-energy": 0.05403, "polarizability": 74.95, "zpve": 0.156478, "hash": "4630575191502107970984637465382875252813323053316668061762221010869668928905555878449673390173022188429620675157506676923067961528824806950284062719706704", "id": "MD_4630575191502107970984637"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2919843035630872784445428
|
291984303563087278444542845743292371300644221152078791568850412215182920781685524342912604907871528348460159396616144262694616792780605574856067734189554
| 2025-04-16T18:38:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.806142
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1131958056229283588263476
|
11319580562292835882634762103574457268153167570646055906097603352616621038021288157428384581244394521800042751907141589609923744343713070376128553178892651
|
11030817939724892003459597367901824090935955109255966183075836696484395287776953570814067679692270834713546757391169921197512044891199381338611856028535257
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5029424648,
1.2573418712,
-1.1617851869
],
[
0.5434434132,
2.2492617505,
-1.7285421217
],
[
1.8174988695,
2.3251258734,
-0.8762889086
],
[
1.6162239494,
2.802363422,
0.5627702818
],
[
0.6802806957,
1.9979371105,
1.2730287925
],
[
0.7568709062,
0.624977723,
0.9965053551
],
[
0.1135111379,
0.1556476071,
-0.3074335649
],
[
1.6175782389,
0.1259250678,
-0.1314975801
],
[
2.4245770435,
1.028685203,
-0.8332624613
],
[
-1.2328707132,
1.8002070037,
-0.5517284235
],
[
-1.0563013369,
0.808742142,
-1.9918215674
],
[
0.8592192229,
1.9256812095,
-2.7255140997
],
[
0.1042520197,
3.2463057172,
-1.8391959455
],
[
2.5535974397,
2.9758109445,
-1.3588452594
],
[
2.5941613853,
2.7892575404,
1.0662057486
],
[
1.2225033724,
3.8232591482,
0.5903660279
],
[
0.6480402505,
0.0285632004,
1.8973322015
],
[
-0.4101495079,
-0.7951468942,
-0.2929818973
],
[
2.1257963481,
-0.8264823301,
-0.0269801212
]
] |
[
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_0603"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6853/MD_2154720899461503039166853.json
| null |
{"dipole-moment": 0.6968, "electronic-spatial-extent": 878.8343, "enthalpy": -422.534973, "heat-capacity": 27.64, "homo-energy": -0.22306, "homo-lumo-gap": 0.29567, "internal-energy-298K": -422.535917, "lumo-energy": 0.07261, "polarizability": 72.62, "zpve": 0.161032, "hash": "2154720899461503039166853652730318233821007054132012737153430267421971553065712727414547526687361315228407027170876181278881498865936101685304079044631340", "id": "MD_2154720899461503039166853"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2919488028786874418266282
|
291948802878687441826628201808735232202763956832444739747948710735820109151240451873550152333601554081587036474351965382432268409521514473469167754870175
| 2025-04-16T16:10:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.206839
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3697705215058794671911107
|
3697705215058794671911107599917533807875327183063691832173982668378986807297218744751508164540235488453424809192356655470857112602114132389782751887742518
|
2454781649376679262829281106033893159110534387248597005625933625216183446566417070076298712890264609432664974699510169773331950236145342595575078351437046
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.5006346913,
2.2736225948,
1.2648430151
],
[
3.3811395001,
1.8252976016,
-0.1610220896
],
[
3.5248068161,
0.4557243676,
-0.3993611046
],
[
2.3260881824,
-0.1327577163,
-0.8969528075
],
[
1.2789109865,
-0.1585353672,
0.2169467196
],
[
-0.074395654,
-0.1192189324,
-0.2869054476
],
[
-0.234698444,
1.2489447508,
0.1452953209
],
[
1.108851183,
1.2218429361,
0.9105840615
],
[
2.1452173972,
2.2746599455,
0.5885298003
],
[
3.7021750872,
1.4936753172,
1.9916651098
],
[
3.9708683898,
3.2278541629,
1.4754367245
],
[
3.7782352714,
2.4545595879,
-0.9566024171
],
[
1.9335870553,
0.4284283107,
-1.7569322939
],
[
2.5885184257,
-1.1387609672,
-1.2336412351
],
[
1.4349941093,
-1.0141652846,
0.8826790501
],
[
-0.2612908358,
1.9468000272,
-0.7032522831
],
[
-1.1402581796,
1.3852341342,
0.7463671225
],
[
0.9546632703,
1.1231140514,
1.9879794223
],
[
1.7455716377,
3.2501663299,
0.3253449319
]
] |
[
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_0306"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1399/MD_6088779738238599037301399.json
| null |
{"dipole-moment": 1.8195, "electronic-spatial-extent": 1038.4014, "enthalpy": -422.511445, "heat-capacity": 28.62, "homo-energy": -0.23709, "homo-lumo-gap": 0.30874999999999997, "internal-energy-298K": -422.512389, "lumo-energy": 0.07166, "polarizability": 73.76, "zpve": 0.159458, "hash": "6088779738238599037301399459915840586437147903922519892955349812498472309467353710349780174299079304226747742816223247887019525653285767796832736943131811", "id": "MD_6088779738238599037301399"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2914565198537387845296272
|
2914565198537387845296272416699502533437661602362837714411227039779608812285210410021316778898380651484375189274583244440789017503254468277769865926954398
| 2025-04-16T16:07:38
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.525683
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3574405535447350501340857
|
3574405535447350501340857523843150616755459990804261024022339973736311699031804560559130230941870970026153128814370118164296612018701829758818000449903957
|
1151624670180580566435054260938141914209253292918878604297221090274863827339359000987993479894552740728401550332583332322942862330232871912171168447537945
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.5193923487,
2.3025472486,
-1.8084348261
],
[
-2.8688822076,
1.8825688316,
-0.5111741815
],
[
-3.0318710717,
2.7700892149,
0.7464532628
],
[
-3.4486455489,
1.6319565504,
1.5460670789
],
[
-3.4154571215,
0.7524829511,
0.3895963472
],
[
-2.1337111383,
-0.0732803109,
0.1892112237
],
[
-0.9266213454,
0.702155919,
0.6505239677
],
[
0.3106377342,
0.066617324,
0.4888667679
],
[
-1.5474675219,
1.0834652129,
-0.6541894552
],
[
-3.5533808375,
1.4678439416,
-2.5170995641
],
[
-4.5444666092,
2.6506872324,
-1.6436399522
],
[
-2.9593716806,
3.1158901575,
-2.2852548224
],
[
-2.1359782839,
3.2579714479,
1.1471352344
],
[
-3.8391113747,
3.5094202744,
0.6639257482
],
[
-4.367733879,
0.2438448197,
0.2162935969
],
[
-2.0758894278,
-1.1428886492,
0.0250455686
],
[
-1.0016538577,
1.3413041539,
1.527609356
],
[
0.4076339538,
-0.5716851088,
1.2033752088
],
[
-0.9576198235,
1.0267193391,
-1.5615200697
]
] |
[
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_2797"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1859/MD_1174582968600643380491859.json
| null |
{"dipole-moment": 0.9181, "electronic-spatial-extent": 1094.0231, "enthalpy": -422.485027, "heat-capacity": 32.151, "homo-energy": -0.23932, "homo-lumo-gap": 0.30061, "internal-energy-298K": -422.485971, "lumo-energy": 0.06129, "polarizability": 74.4, "zpve": 0.156226, "hash": "11745829686006433804918591211307166412718309512227859643940774745213053342537380228040525460509593954330330561163009519663151678447169925129731144228926126", "id": "MD_1174582968600643380491859"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2897501463002762670776093
|
2897501463002762670776093596979006471123963502802312272580860382126974529422395994835580060796895188170327376457226118268461176013292587402792881311921856
| 2025-04-16T21:14:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.888094
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2712296630411212029677356
|
2712296630411212029677356790252709772591050022447289873025537075710995992922901138742452599381102886990488276221198264382193585561776885253535270599177833
|
12219123101033590846177384598338546096204780527671858385079277890481022052483349895253683474319593034051408578892244739384843852029185315811865733700531071
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0769804638,
-0.2410953531,
-0.3136556968
],
[
1.5732356286,
-0.1216004185,
-0.0989259401
],
[
2.3967619646,
0.2320141678,
-1.3581680081
],
[
3.5268237485,
0.916642657,
-0.8223808553
],
[
3.2372571342,
1.1943868635,
0.5500401137
],
[
3.9615080037,
0.1830991403,
1.4494617462
],
[
3.2927410604,
-1.1635397304,
1.3300949314
],
[
2.1881743171,
-1.319580929,
0.6027514172
],
[
1.8440859657,
1.0566983059,
0.6882715622
],
[
-0.4335213308,
-0.4137892167,
0.6377184819
],
[
-0.3178637517,
0.6752551135,
-0.7597208965
],
[
-0.1462620356,
-1.080949492,
-0.9792607183
],
[
2.7344116297,
-0.6466808848,
-1.9157864367
],
[
1.8276926149,
0.8933586384,
-2.0263523666
],
[
3.5107058212,
2.2301724843,
0.7740157053
],
[
5.0119180243,
0.1260662476,
1.1404154189
],
[
3.9567666085,
0.5301387461,
2.4920734078
],
[
3.7374722755,
-2.0025350311,
1.8584820979
],
[
1.7074427875,
-2.2862237688,
0.4846998556
]
] |
[
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_2281"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1441/MD_3489297807927351430771441.json
| null |
{"dipole-moment": 1.3158, "electronic-spatial-extent": 958.3786, "enthalpy": -422.573283, "heat-capacity": 30.114, "homo-energy": -0.24151, "homo-lumo-gap": 0.2554, "internal-energy-298K": -422.574228, "lumo-energy": 0.01389, "polarizability": 75.34, "zpve": 0.158581, "hash": "3489297807927351430771441183936223886508635136747035163556020052690664788817530217424054449751560969913525801131813358424650471799276580747297130235224710", "id": "MD_3489297807927351430771441"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2898958423759768087003937
|
2898958423759768087003937520287548463800962834112099388770994705791091671944785661964348654988922142008152425797120511468718824393842481770679879318338642
| 2025-04-16T16:50:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.729597
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3141237300688186327592303
|
3141237300688186327592303890876744354334854373317097638901272510729329584114001917391587145143450398123978404544530771667221198171536305589098482381446356
|
8191303061381657111563852276790878235513133220273838154261749623600347061376212840124600100108253838399871067433145695177326248113343590992842048899660390
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2657376911,
-2.368416189,
0.199702224
],
[
1.6811462266,
-1.2067125185,
0.7351607268
],
[
0.3454769762,
-1.3830814784,
1.4149910547
],
[
0.4292768847,
-0.7868142609,
0.0221922264
],
[
2.6858068413,
-0.1815427892,
1.2145724653
],
[
4.0187062886,
-0.6537970153,
1.7940492919
],
[
3.9980855685,
-0.0411284833,
0.4384819816
],
[
2.1881796319,
1.0957749237,
1.7984443763
],
[
2.9042623561,
1.958607974,
2.2520230321
],
[
2.4883591551,
-2.9537455411,
0.9315605277
],
[
-0.0291350622,
-2.3976377466,
1.4968806394
],
[
0.083387014,
-0.7376844866,
2.2466929181
],
[
0.1198078922,
-1.4119901586,
-0.8068128222
],
[
0.2275837767,
0.2711906597,
-0.1049617698
],
[
4.4040032575,
-0.0610221804,
2.6152018821
],
[
4.1757995448,
-1.7233614069,
1.8683376032
],
[
4.3780215032,
0.9678889223,
0.3313819709
],
[
4.1067305115,
-0.6965819922,
-0.4166376988
],
[
1.0862033523,
1.2367147373,
1.7949180804
]
] |
[
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_1621"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6245/MD_9287126914307553940246245.json
| null |
{"dipole-moment": 2.5079, "electronic-spatial-extent": 1149.8493, "enthalpy": -422.526759, "heat-capacity": 34.47, "homo-energy": -0.25195, "homo-lumo-gap": 0.22595, "internal-energy-298K": -422.527703, "lumo-energy": -0.026, "polarizability": 76.12, "zpve": 0.154764, "hash": "928712691430755394024624547870244075053998431436501788666893231496921366283945534413955362174243333976421285597756216918210769414959106492060682684895357", "id": "MD_9287126914307553940246245"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2898012346379633872818501
|
2898012346379633872818501342996210089431033388338205707431347901585157231099063547965968952583960483723858721885798125576901858363845014167399440387232973
| 2025-04-16T21:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.890715
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1044963836769145138238153
|
10449638367691451382381533325469581498390897125101819379662116249147396399956470828498892094964186161276769592480651082596859335908636184856633832470157944
|
261221741857923966695921099407149649059180207984348748445873416991819136434577816103334941974468618255399564979227394493155409847626818985556326804915070
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2396574576,
0.4250460852,
-0.1511729618
],
[
-0.5312042856,
0.9576143818,
0.9008102265
],
[
-1.2890793358,
-0.0756981547,
1.7904177265
],
[
-2.6135584745,
0.7005177428,
1.5433442716
],
[
-1.9059258816,
1.528355593,
0.4291927104
],
[
-1.8500443586,
3.0196211579,
0.634392707
],
[
-0.741990892,
3.6323896322,
-0.0348543042
],
[
-0.6206226452,
3.3609106764,
1.3662814225
],
[
0.1835085699,
2.1087604949,
1.6698641648
],
[
1.0507408157,
0.0630412072,
0.2219894854
],
[
-1.2912627114,
-1.0551293834,
1.3061323773
],
[
-0.9583575392,
-0.1892975358,
2.8266289492
],
[
-3.4706456359,
0.1025564038,
1.2295004127
],
[
-2.9185373916,
1.3169082708,
2.3940637176
],
[
-2.1704157177,
1.2330833209,
-0.5877710919
],
[
-2.7575844592,
3.6177290063,
0.6916026479
],
[
-0.5357890862,
4.2393222514,
2.002530464
],
[
1.2163387004,
2.2130330726,
1.3214717886
],
[
0.2088803008,
1.9303194868,
2.7510894761
]
] |
[
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_2352"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9742/MD_1037191026276336457829742.json
| null |
{"dipole-moment": 2.7731, "electronic-spatial-extent": 995.8585, "enthalpy": -422.535562, "heat-capacity": 30.708, "homo-energy": -0.24605, "homo-lumo-gap": 0.32354, "internal-energy-298K": -422.536506, "lumo-energy": 0.07749, "polarizability": 73.58, "zpve": 0.157605, "hash": "10371910262763364578297423191076215087448709425222603503165978360320428832195534446317495533653429648180023430831670685733181879391735223089717119836648027", "id": "MD_1037191026276336457829742"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2909744672613558113505563
|
2909744672613558113505563407473307409743778824574676974744964040955081266501289470895221309850075314503362445813044938595995245629213943902595271770401190
| 2025-04-16T20:58:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.80851
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6752881201093332178002095
|
6752881201093332178002095618399371799698542487551105951888663950137527214159825373928976006151352733178431985900881950718409854602703305519422349926418209
|
10136154855210948305073882888145271394131173781024662440946574285448903157403348122448834275184907506934089157927290968387002359643333386079925825078767700
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9800778784,
-2.402930845,
0.9720696253
],
[
-0.9628643557,
-1.1359824748,
0.1300356166
],
[
-2.0907411382,
-0.062868594,
0.2704224628
],
[
-1.0254606653,
1.0825491313,
0.2422352754
],
[
-1.1335546692,
2.2273152307,
1.2097243001
],
[
-1.837294224,
3.471205761,
0.8644411423
],
[
-0.4118239663,
3.4164985013,
0.8891029341
],
[
0.0224521718,
-0.0203603733,
0.5179031936
],
[
1.1047842806,
-0.0197761274,
1.0280531995
],
[
-1.7791004855,
-3.0799984155,
0.6543612134
],
[
-0.0274681842,
-2.9336670946,
0.8850163476
],
[
-1.1337257365,
-2.1683325437,
2.0303892172
],
[
-0.8153879544,
-1.3794871998,
-0.9302796829
],
[
-2.8505888392,
-0.0371461125,
-0.5112432964
],
[
-2.5842241983,
-0.1280175023,
1.244980194
],
[
-0.893549358,
1.4768574207,
-0.7715926461
],
[
-1.080975014,
1.950098876,
2.2638205818
],
[
-2.2853802486,
3.5774758702,
-0.1230415438
],
[
-2.2990361967,
4.0676665018,
1.6500336653
]
] |
[
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_3615"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3104/MD_1124724632819532178923104.json
| null |
{"dipole-moment": 4.0897, "electronic-spatial-extent": 1397.3471, "enthalpy": -422.528344, "heat-capacity": 32.861, "homo-energy": -0.23924, "homo-lumo-gap": 0.21789, "internal-energy-298K": -422.529289, "lumo-energy": -0.02135, "polarizability": 76.96, "zpve": 0.155157, "hash": "11247246328195321789231046814694925134343721838203881995135952081300301249498556014865919255655758343293566516663365275558254672435297689782116663650548068", "id": "MD_1124724632819532178923104"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2903480917726775879621875
|
2903480917726775879621875917167487190979382480925863227754290490919056680594913464002153719412269015446040461500117007869435893185633423904364669962531326
| 2025-04-16T18:08:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.724136
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7034497457698224026166602
|
7034497457698224026166602074303377445482813655173350240967793749439278118443025879511344373330690373496024064320855004273015259963817284833913957650307010
|
2945993574788704604927056510378669547600666964014067194702656146772630942920453234584084797052154521031281571345337426417763506615440589957400076001236343
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3248011689,
0.329982705,
-0.0347373862
],
[
-0.7946317918,
0.4470223788,
0.8214416425
],
[
-2.096417802,
0.2436582406,
-0.0000608017
],
[
-2.4236597365,
-1.012749771,
0.8165656643
],
[
-1.1145827822,
-0.8188324284,
1.6389785397
],
[
-2.4558174034,
-0.6823619799,
2.2641481471
],
[
-3.0399435901,
-1.5340408801,
3.3873664761
],
[
-3.5845405867,
-0.186524827,
3.9091826357
],
[
-2.9785521366,
0.5365665583,
2.8136713682
],
[
1.1183224424,
0.3949736613,
0.5065351206
],
[
-0.7451457636,
1.3699044639,
1.4135823027
],
[
-2.8365904247,
1.0471990054,
0.0307986198
],
[
-1.831873288,
0.0190234447,
-1.0346062727
],
[
-2.8725259978,
-1.9206144125,
0.426928904
],
[
-0.379143926,
-1.5427601295,
1.9768721568
],
[
-3.7946180152,
-2.260610209,
3.0800074447
],
[
-2.3075862452,
-2.0229679309,
4.0327182596
],
[
-4.675620717,
-0.0838120462,
3.9085749752
],
[
-3.1927239642,
0.1424024165,
4.8781994036
]
] |
[
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_4005"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3083/MD_2261237484008588010843083.json
| null |
{"dipole-moment": 2.2896, "electronic-spatial-extent": 1205.6699, "enthalpy": -422.491212, "heat-capacity": 31.274, "homo-energy": -0.22712, "homo-lumo-gap": 0.30601, "internal-energy-298K": -422.492156, "lumo-energy": 0.07889, "polarizability": 75.92, "zpve": 0.156918, "hash": "2261237484008588010843083653212055801860811938460422735303694058841173184518290923589740731709937099695364124660455493361396308179936111605294498030564437", "id": "MD_2261237484008588010843083"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2904449067865112201354912
|
2904449067865112201354912515537153935375566241599579765858226586246753735182302996237326691549973508155274419384853132792757945545424561129147213075100334
| 2025-04-16T20:53:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.147482
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6286120003289101501032367
|
6286120003289101501032367413083990700853449653701019855601296124989506934539593802164344188886033157042920754634073906166215988768647699934642091464350487
|
13035825582582828628067544545671587859806136914690933997072660866944645848449116616490932096252747518916068822096209283955452035736602850639548844791570556
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1321278925,
0.187417021,
-1.3171274351
],
[
0.0463244004,
0.1094834348,
-0.3798214081
],
[
1.3706773829,
0.2594710673,
0.1236153342
],
[
2.0002554733,
-0.8490712929,
0.9827197189
],
[
2.5452492862,
0.00020815,
2.1521413098
],
[
1.3817985207,
0.5146992252,
3.0307728968
],
[
0.7783054337,
1.6262401166,
2.1186263541
],
[
1.7176253439,
1.5382860931,
0.8960281632
],
[
2.9825959613,
1.1944419157,
1.4745245226
],
[
1.3478979578,
-0.7354100875,
-1.8551037229
],
[
1.1618661923,
1.0927672806,
-1.9227312798
],
[
1.2590719523,
-1.5957689474,
1.2779271693
],
[
2.8170836487,
-1.3510340385,
0.4575194842
],
[
3.3837918005,
-0.4370780319,
2.6934531488
],
[
0.6660110777,
-0.2728756755,
3.2788741133
],
[
1.7644773968,
0.9305965983,
3.9653829725
],
[
-0.2623457817,
1.4461028764,
1.8427453668
],
[
0.8485816325,
2.6108956898,
2.5852905962
],
[
1.8094036081,
2.4414634451,
0.2934833353
]
] |
[
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_0383"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3048/MD_1323668808805153190603048.json
| null |
{"dipole-moment": 0.6397, "electronic-spatial-extent": 980.4284, "enthalpy": -422.54654, "heat-capacity": 28.571, "homo-energy": -0.24875, "homo-lumo-gap": 0.32404, "internal-energy-298K": -422.547484, "lumo-energy": 0.07529, "polarizability": 73.26, "zpve": 0.159602, "hash": "13236688088051531906030484755928395003794698047989586577633205587705799397322924671421777477351449229569321801041301240751550389534337975207324838791609395", "id": "MD_1323668808805153190603048"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2905649391373473109349000
|
2905649391373473109349000981802250879449458857772069162968772173988329530247480913812125296485387806584029088518534771307551898521379078748557933894770109
| 2025-04-16T17:29:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.539244
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2653638737101550435129484
|
2653638737101550435129484918272415856000082975125045862788719557098365781672545450471829687188215045868155254464934895010145463799068290982327147343014732
|
12634507529286366100413824706940273499664095095704834428405572355835280499866705069968883964833922439298034767087521911688532282570879034782855047184270248
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8695696082,
-1.5862848187,
1.5371422621
],
[
-1.7420361213,
-0.6273398898,
1.188964909
],
[
-1.9996205466,
0.3021420842,
-0.0238766971
],
[
-0.7464426253,
1.1891893837,
-0.1078250254
],
[
0.2626733313,
0.0317620956,
0.0609605991
],
[
1.4611550423,
0.0479940686,
0.1067081716
],
[
-0.6956380551,
-1.171949493,
0.1574262255
],
[
-0.1289180787,
-2.5561685206,
0.111623815
],
[
-1.6329584214,
-0.7995353876,
-0.9188221222
],
[
-2.5238106363,
-2.3721256728,
2.2164731577
],
[
-3.6854098183,
-1.0531145672,
2.0367061409
],
[
-3.2693884498,
-2.0582934194,
0.6362912741
],
[
-1.3312140219,
-0.1473437284,
2.0846678215
],
[
-2.9759060166,
0.7374071383,
-0.2369387665
],
[
-0.6442726217,
1.6740347155,
-1.0817355643
],
[
-0.6435907848,
1.9408905452,
0.6799571071
],
[
0.6307629186,
-2.6680835786,
0.8910903406
],
[
-0.9019964891,
-3.3151189802,
0.2535470639
],
[
0.3571004028,
-2.7276983845,
-0.8534403627
]
] |
[
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_3003"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5968/MD_3022212060273029191065968.json
| null |
{"dipole-moment": 2.7784, "electronic-spatial-extent": 1044.9072, "enthalpy": -422.558044, "heat-capacity": 32.644, "homo-energy": -0.22812, "homo-lumo-gap": 0.21302, "internal-energy-298K": -422.558989, "lumo-energy": -0.0151, "polarizability": 75.16, "zpve": 0.155898, "hash": "3022212060273029191065968409319252333201445925358058901928271596163786968075525295877950952319272837548001996732214886622641006453585094727460843985320994", "id": "MD_3022212060273029191065968"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2904952900581028129325473
|
2904952900581028129325473357198082959727344990892771914648963606866412257544204959778122187789871642380015854167094112803546300090533663307326789986526530
| 2025-04-16T17:12:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.344147
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2400864830300184655617795
|
2400864830300184655617795998428397343753639407743759099824243528760386205609617970447312706055976453112950529221878865210292742498019411086115839864189760
|
3011926741023607625828371860084472709614587734470953733569567401725171047711699187777478209353918174276205002700572354163026238683086909298903748613811331
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0198994,
-0.0041270081,
0.1756816332
],
[
1.4429018687,
0.1984476455,
-0.0883863669
],
[
1.9091855467,
1.0812848189,
-1.2724337368
],
[
3.4365389766,
1.1211363289,
-0.9399872726
],
[
3.3891205248,
0.2477082823,
0.330016497
],
[
2.2157076594,
0.7692105262,
1.0285410889
],
[
2.5006003427,
-0.9164911163,
-0.1028392461
],
[
2.4539109546,
-2.3191547059,
0.2650920818
],
[
2.7361600728,
-1.8874067842,
-1.0905573538
],
[
-0.1752518853,
-0.6000658026,
1.0791189102
],
[
-0.5256478808,
0.9580162587,
0.3053047244
],
[
-0.4854235017,
-0.5206380458,
-0.6699706611
],
[
1.6919877877,
0.6197822063,
-2.2392604773
],
[
1.4394946966,
2.0667984765,
-1.2350199953
],
[
4.0603146956,
0.6823399398,
-1.7228282307
],
[
3.7968283897,
2.1274824767,
-0.7182409136
],
[
4.2763849428,
0.1449683434,
0.9531347162
],
[
3.2930685738,
-2.775376731,
0.7874323911
],
[
1.496323085,
-2.8199389294,
0.3971031914
]
] |
[
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_1837"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2930/MD_1814914439559795146102930.json
| null |
{"dipole-moment": 0.4549, "electronic-spatial-extent": 985.3535, "enthalpy": -422.515492, "heat-capacity": 31.143, "homo-energy": -0.25338, "homo-lumo-gap": 0.33736, "internal-energy-298K": -422.516436, "lumo-energy": 0.08398, "polarizability": 74.59, "zpve": 0.156886, "hash": "1814914439559795146102930865611352125558556786235589254809270479838545473863099866265429696320419838714550380960428112595843265849772223408006916927542220", "id": "MD_1814914439559795146102930"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2902776944621679161805694
|
2902776944621679161805694503807129007074731047555138873869486461412677361730931961471320764622624026832785928437156134402091210844165739301713307514817283
| 2025-04-16T21:51:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.273135
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9037759216307969271941772
|
9037759216307969271941772212648377011584649241349859888822738675306051260669448591124670989930347705867208089576991302603382556711218523207693722597554183
|
2497661568674748442788538667809585831451224566041816396929859704086371582835627786522883542356514996055534097109017104113994654215652417474412513163138354
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7658914172,
-0.6659016329,
1.226187349
],
[
1.0840377567,
0.1068527236,
-0.0361466515
],
[
2.021829762,
0.8700817815,
-0.1030335155
],
[
0.1260250427,
-0.0872839783,
-1.211959745
],
[
0.7113713149,
0.334758831,
-2.5799956338
],
[
-0.3670450042,
1.1918922169,
-3.1894710896
],
[
-1.3828970763,
1.4166181886,
-2.3588641652
],
[
-1.1671389263,
0.7967713566,
-1.001373915
],
[
-1.0463486793,
1.7765572443,
0.0288572142
],
[
1.5214657519,
-0.4664637839,
1.9870160697
],
[
-0.2169722023,
-0.3541216464,
1.5957649053
],
[
0.7159535778,
-1.7409202938,
1.0212529001
],
[
-0.1892805863,
-1.1346314333,
-1.2395437185
],
[
1.6444004796,
0.8944692902,
-2.4474322278
],
[
0.9487758998,
-0.5345292056,
-3.2036789249
],
[
-0.2900774324,
1.5825368063,
-4.1988674251
],
[
-2.2553176865,
2.0266534067,
-2.5639510719
],
[
-2.0091658448,
0.1784677927,
-0.6752038825
],
[
-0.3744580143,
2.4101250458,
-0.2510772821
]
] |
[
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_3497"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0787/MD_7910595317840191262660787.json
| null |
{"dipole-moment": 2.2044, "electronic-spatial-extent": 1143.4532, "enthalpy": -422.581841, "heat-capacity": 33.596, "homo-energy": -0.24355, "homo-lumo-gap": 0.23257999999999998, "internal-energy-298K": -422.582785, "lumo-energy": -0.01097, "polarizability": 76.35, "zpve": 0.155951, "hash": "7910595317840191262660787984578171334028764907541920791614958243972435133013991068286405359141384685884131018263441271999192071525510446490983275041130702", "id": "MD_7910595317840191262660787"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2907403197616162812959777
|
2907403197616162812959777935791194404310858494867037919413824821316813405151670933562729482168138342862238795787558077734734539620492476898089911174411864
| 2025-04-16T20:15:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.421436
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3202744798575888408568864
|
32027447985758884085688649899289280728184992130646511152161861648341576952422324679901216021164763582637610561512719998355172288003480812951805118611442
|
4671603648085648010808543917525164397940444706834056662819417145061340939035378584143283318275716282106936219297660282781204785004807655855926559643358332
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3302959951,
-0.0697723907,
-0.199891034
],
[
-0.0557327275,
0.0984804696,
0.0231050949
],
[
-0.3390016354,
0.6551175785,
1.2646456982
],
[
-0.4237686101,
-0.2345076016,
2.4820669166
],
[
-1.6766405646,
0.3358244181,
1.8501414296
],
[
-2.4749316197,
1.4033436165,
2.5799220327
],
[
-3.2156314481,
0.8712740714,
3.6757916678
],
[
-3.3413408498,
2.1405121183,
1.6522943441
],
[
-4.078767292,
2.7027047937,
0.8873140705
],
[
1.7840164085,
-0.737620754,
0.5464116169
],
[
1.4447505003,
-0.5098516047,
-1.1931004517
],
[
1.8646976719,
0.8920888331,
-0.1734694923
],
[
0.05340184,
1.6648339459,
1.4050499037
],
[
-0.2393563263,
-1.2929741059,
2.3371938914
],
[
-0.1064299016,
0.159379842,
3.4420575032
],
[
-2.2741408398,
-0.3554750461,
1.2625797619
],
[
-1.7727875111,
2.1067770822,
3.044921339
],
[
-3.9334592132,
0.3426540139,
3.3095793362
],
[
-4.7218785268,
3.2152155398,
0.2151690012
]
] |
[
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_5717"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7702/MD_9373716189460233741337702.json
| null |
{"dipole-moment": 1.1591, "electronic-spatial-extent": 1558.2334, "enthalpy": -422.475142, "heat-capacity": 36.805, "homo-energy": -0.24888, "homo-lumo-gap": 0.28157, "internal-energy-298K": -422.476086, "lumo-energy": 0.03269, "polarizability": 78.9, "zpve": 0.153241, "hash": "9373716189460233741337702646090039955661728923736723678051471071394228011641742460113574384491090348687896094400431290863941245375337459984951215065615688", "id": "MD_9373716189460233741337702"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2912947909432135171342962
|
2912947909432135171342962317260713801439762322771773776631473041452462606543008176888359368167743121724262657589595487586837320270629497854708732833659665
| 2025-04-16T18:22:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.287367
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3138740273232430925343322
|
3138740273232430925343322841428136875956848891969442893137825161995062666403879410005593413752048859588732844625250173266963854744701229428813510759413578
|
7794578900430260663780455154327213513505928894961434894728236459096192423087608758215167223886798685765735283329049606019926534239181360620222419348228448
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5267539596,
1.4558645996,
1.424792321
],
[
-0.9310915323,
1.3266933616,
0.0087869474
],
[
-2.0415102758,
1.2787202602,
-1.0700774927
],
[
-1.5644506418,
1.705061272,
-2.346752397
],
[
-2.6899375615,
-0.0795242995,
-1.170246328
],
[
-2.1230621154,
-1.2008621607,
-0.7244065153
],
[
-0.7846031506,
-1.2445739374,
-0.0345285391
],
[
-0.0478668836,
0.0906358883,
-0.0851104587
],
[
1.1542087128,
0.1498374727,
-0.1981879588
],
[
-2.2009072521,
0.6267013836,
1.659464722
],
[
-0.7372570666,
1.4835507578,
2.1812033038
],
[
-2.1011891342,
2.3841309924,
1.5039993104
],
[
-0.2983864676,
2.1931060739,
-0.2014843303
],
[
-2.7967116091,
2.0292431989,
-0.8071996351
],
[
-1.0175073171,
0.9984521287,
-2.7080119958
],
[
-3.6456500547,
-0.1187479972,
-1.6855010347
],
[
-2.6291856854,
-2.1543674139,
-0.8566267343
],
[
-0.9161468716,
-1.5257793093,
1.0220533436
],
[
-0.1310951338,
-2.0105164316,
-0.4650103383
]
] |
[
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_3491"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8927/MD_1319934812891175794208927.json
| null |
{"dipole-moment": 2.9371, "electronic-spatial-extent": 1080.4664, "enthalpy": -422.584053, "heat-capacity": 33.588, "homo-energy": -0.23928, "homo-lumo-gap": 0.21975, "internal-energy-298K": -422.584997, "lumo-energy": -0.01953, "polarizability": 76.35, "zpve": 0.156579, "hash": "13199348128911757942089274474085105533909507784996913890766529333319099222921669849227706550119789223660408401599080635292532829303680205168214742253998414", "id": "MD_1319934812891175794208927"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2907682690100919646924060
|
2907682690100919646924060211414993118583823399708674686193259218248096756793549743237146324616207269981174543982405385353964755595903209704362960770948489
| 2025-04-16T16:56:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.20526
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1000808130704698624912301
|
10008081307046986249123019155301625619501654985163058630719279278985802610608610922337648131121354819094798174719320802507174732753557358194755349620489458
|
8355949232314867582096891695154990050371108875315116453677366322134969693256746773702502585088044316356227286754020767021831066176300864931851570216618353
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0741641614,
-1.167342659,
0.1940182108
],
[
0.3076776271,
-0.0091965782,
-0.0359351567
],
[
-0.3210254288,
0.8001687215,
-1.1461311517
],
[
-1.0516486996,
2.0481011548,
-0.602378952
],
[
-1.6061649586,
2.9132334998,
-1.6972599787
],
[
-2.9416459172,
2.6767537266,
-2.3834504962
],
[
-2.6683049089,
3.9900495392,
-1.7175089523
],
[
-1.9084776529,
4.8423099484,
-2.5771321831
],
[
-0.8047338006,
3.8985333582,
-2.5516393457
],
[
1.0295116509,
0.5640473683,
0.5941048757
],
[
0.4864157664,
1.1240371746,
-1.8188039574
],
[
-1.0007047328,
0.158496326,
-1.7129862161
],
[
-1.8660782022,
1.7277040126,
0.0582491684
],
[
-0.3599981055,
2.6339069755,
0.01821017
],
[
-3.0206239318,
2.6354030422,
-3.4666386003
],
[
-3.6083707217,
2.0086555178,
-1.8454937241
],
[
-3.2711403973,
4.4515581434,
-0.943399533
],
[
-0.5005443672,
3.5837004529,
-3.5570917302
],
[
0.0547613893,
4.3296143754,
-2.0229159375
]
] |
[
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_0960"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8625/MD_4932079780698867054438625.json
| null |
{"dipole-moment": 1.0768, "electronic-spatial-extent": 1637.0749, "enthalpy": -422.506011, "heat-capacity": 32.162, "homo-energy": -0.2377, "homo-lumo-gap": 0.2122, "internal-energy-298K": -422.506955, "lumo-energy": -0.0255, "polarizability": 76.89, "zpve": 0.155156, "hash": "4932079780698867054438625215737392611615967185086149922402997969289474878030887543835654794921285513998317542543200781764576261534764365076437583300489683", "id": "MD_4932079780698867054438625"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2910736791250374402953902
|
2910736791250374402953902343861314645579744414445861897985406040755723708169432598695444588444117935313960415644572011679645462487087796742878056725974819
| 2025-04-16T17:33:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.504558
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4730484987638307117871621
|
473048498763830711787162195451047505475572803345101259947916601844125582488364034519255405516499657698777469839013099102698345051688134401211599276812519
|
802129545178174445237853545423530954957985319772555463810588187878474602635510431608844780239069575396762434824465110383790610387383051583024602057977205
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4136790265,
-0.5132318752,
-2.3951400452
],
[
-0.9869555388,
-0.2295631759,
-1.1623151946
],
[
-2.3697814202,
0.3408645291,
-1.1435617199
],
[
-2.1134775184,
-1.0236302344,
-0.5298771832
],
[
-1.8055441947,
-1.052548528,
0.9522724441
],
[
-0.8524695784,
-0.0027029123,
1.1690721722
],
[
-0.0992630526,
0.1658377288,
-0.0080928917
],
[
1.3743667795,
-0.1598157817,
0.0050874703
],
[
0.8861005291,
1.2817910809,
-0.0222624312
],
[
0.1281341275,
-1.3041891899,
-2.2951825787
],
[
-2.5827752572,
1.1833747402,
-0.4932432703
],
[
-2.8878478105,
0.3422670312,
-2.0956935513
],
[
-2.5194291726,
-1.9042681411,
-1.0131649531
],
[
-2.6610986993,
-0.8403768364,
1.6017449778
],
[
-1.3861995043,
-2.0301091143,
1.237430498
],
[
1.7806307477,
-0.5309806475,
0.9391590618
],
[
1.8454621167,
-0.5509889785,
-0.8908726767
],
[
0.9879114375,
1.8634347379,
0.886925709
],
[
1.0031457656,
1.8405740172,
-0.9444555874
]
] |
[
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_2073"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4585/MD_8792557830270210641144585.json
| null |
{"dipole-moment": 1.5523, "electronic-spatial-extent": 1006.0926, "enthalpy": -422.521354, "heat-capacity": 32.009, "homo-energy": -0.23035, "homo-lumo-gap": 0.30027, "internal-energy-298K": -422.522299, "lumo-energy": 0.06992, "polarizability": 75.3, "zpve": 0.156961, "hash": "8792557830270210641144585733768960021439444577819658546950179254958252189636635571378050353568167460529086812918499725713256224825822798205972036554325644", "id": "MD_8792557830270210641144585"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2928931333813733314728296
|
2928931333813733314728296801154922591751502054468702706257363391491342177436769488761404669681905203338341253780083001099641220764640855450642537500232337
| 2025-04-16T17:52:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.459986
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8847339395299640067756484
|
8847339395299640067756484863725674758937679004706695793718320046867671489816424248033057049285173445371706979711470489342525484198939516636469021788636886
|
10990319752661266888656405974158325181994691111246284198584618939158535662984940942384846760315223894406391780472989099465967735656945135310101715353373505
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5528873056,
-0.633376998,
-1.199369813
],
[
1.4443143399,
0.1182870694,
0.1225723055
],
[
2.3563696393,
-0.4377357974,
1.2215913703
],
[
3.3846031032,
0.6696044473,
0.9821406894
],
[
2.3096943652,
1.4288104944,
0.171447218
],
[
1.7424170805,
2.4106112949,
1.0307822094
],
[
1.7211115519,
1.8475703049,
2.3448948178
],
[
2.6387358913,
0.6253423187,
2.2761399703
],
[
3.3312786867,
0.2434993006,
3.4207599821
],
[
1.1102962266,
-1.6326513922,
-1.127067886
],
[
1.0331281348,
-0.0931694193,
-1.9980254589
],
[
2.600236724,
-0.7553767918,
-1.4979960288
],
[
0.3912338144,
0.2755906696,
0.3857129926
],
[
2.5466122794,
-1.4829197514,
1.4428555909
],
[
4.4611077922,
0.6511352197,
0.8865468145
],
[
2.5589412233,
1.899423388,
-0.779256103
],
[
2.1190399214,
2.5751454511,
3.0615464645
],
[
0.6905405521,
1.5981191409,
2.6362622321
],
[
2.7486935383,
-0.3053525991,
3.9563331022
]
] |
[
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_2844"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5263/MD_1059731718928075895955263.json
| null |
{"dipole-moment": 2.0135, "electronic-spatial-extent": 1055.5406, "enthalpy": -422.519963, "heat-capacity": 31.371, "homo-energy": -0.23608, "homo-lumo-gap": 0.29895, "internal-energy-298K": -422.520907, "lumo-energy": 0.06287, "polarizability": 74.13, "zpve": 0.157376, "hash": "10597317189280758959552630764270862552881737870273530250929036542190490425097202593720774061096679403453710447872056779203270425567473082034702992603688734", "id": "MD_1059731718928075895955263"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2917000572538026991965717
|
2917000572538026991965717916626738073104316749252161567840604674581186161524959873753472659835438776171946118248632703738044253290152634006460996912863933
| 2025-04-16T20:29:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.581267
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8182907489331963054104788
|
8182907489331963054104788627127137607355299835931479116515415959251666704479252287333609732933198525908181271969953455745027967847016460176646070090274044
|
12260624210071429734825364628480958507705626134995536109931316165567415687411252082177297269321838154054841115998466438795379415815003335780097911764236787
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1985861606,
0.6070062841,
-0.0559352107
],
[
1.2118502115,
-0.5149653257,
-0.0723535582
],
[
0.6815808157,
-1.581658785,
-0.8274466616
],
[
1.5639696827,
-2.6846951171,
-0.8834534336
],
[
1.9126922556,
-3.1865427128,
0.5364780974
],
[
2.404078118,
-1.9585792875,
1.3367492572
],
[
1.4718589573,
-0.8984419197,
1.2597606406
],
[
0.7828150438,
-3.8470351169,
1.1800081871
],
[
-0.1388850697,
-4.4056712664,
1.7113921661
],
[
0.5872293036,
1.4515382736,
0.5172891788
],
[
-0.0156098193,
0.9305265972,
-1.0768675117
],
[
-0.7249828324,
0.2539849751,
0.4086732627
],
[
2.1666395526,
-0.1962071378,
-0.5383844493
],
[
1.0660855676,
-3.4607242652,
-1.4680447368
],
[
2.4992862905,
-2.4019314681,
-1.3959970887
],
[
2.7456951155,
-3.8977190103,
0.4539576489
],
[
2.5273705748,
-2.197245991,
2.3949051487
],
[
3.3796687609,
-1.641612726,
0.9302200422
],
[
-0.9579520793,
-4.8920152402,
2.1803656708
]
] |
[
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_4401"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0471/MD_3874423565499047418360471.json
| null |
{"dipole-moment": 1.6929, "electronic-spatial-extent": 1172.7946, "enthalpy": -422.522085, "heat-capacity": 33.252, "homo-energy": -0.24948, "homo-lumo-gap": 0.30141, "internal-energy-298K": -422.523029, "lumo-energy": 0.05193, "polarizability": 77.23, "zpve": 0.156351, "hash": "3874423565499047418360471490880573240356805241376202575253733506528219659057166595286480707215157578561404420812873143945647879444101846379641821650252785", "id": "MD_3874423565499047418360471"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2917251903200322656079617
|
291725190320032265607961782586006653989139002984619332756625706517794597575468472093565974648760764811268593830217850612647576746427205853804445434604057
| 2025-04-16T18:52:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.116053
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4239595605932603023279322
|
4239595605932603023279322478083212930307277426470413270769408962654642633042399305160275068900871791970153265507949673349897808532688674240875781412879074
|
7888964157883396916792442545705006388819390582529654195970409345390116985047993308663918569417878366971914648672309908767877151175726243979709824644973392
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0062834915,
-0.052135177,
0.2670066122
],
[
1.4915059051,
0.0368493657,
-0.0395134724
],
[
2.2325012911,
-0.568445381,
1.0323115357
],
[
2.0024050811,
1.4619296521,
-0.1480981882
],
[
2.7775616126,
1.6651950844,
-1.2115688406
],
[
2.9055569863,
0.4279482385,
-2.0562252811
],
[
2.1131160866,
0.4731682446,
-3.2750359115
],
[
1.090203986,
-0.3485407602,
-2.6772136611
],
[
1.928520196,
-0.5737889315,
-1.3950763219
],
[
-0.2063316152,
0.3830289866,
1.2506951283
],
[
-0.6119998104,
0.4781733852,
-0.4720477686
],
[
-0.3383285346,
-1.0978749327,
0.2830174248
],
[
1.8100672446,
-1.4089526661,
1.2425665789
],
[
1.758648084,
2.1986653913,
0.6101172174
],
[
3.2547863701,
2.6025293323,
-1.4750142263
],
[
3.9378847004,
0.1346730909,
-2.2740245122
],
[
0.1486814334,
0.1984802231,
-2.5450519094
],
[
0.8953191934,
-1.2457017133,
-3.2759068085
],
[
2.2838529111,
-1.5965600829,
-1.2675902055
]
] |
[
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_1491"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7721/MD_5168011055814782279947721.json
| null |
{"dipole-moment": 2.0733, "electronic-spatial-extent": 1047.1425, "enthalpy": -422.542965, "heat-capacity": 32.154, "homo-energy": -0.24378, "homo-lumo-gap": 0.24866, "internal-energy-298K": -422.543909, "lumo-energy": 0.00488, "polarizability": 75.47, "zpve": 0.156906, "hash": "5168011055814782279947721215554626446863080877987026227946591322878525408274573009077579101007430088691689794850143956403733473083063338497872567187707152", "id": "MD_5168011055814782279947721"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9447333981812989373824390
|
9447333981812989373824390647498389583782266838591842308305969748359590958121843312698064774845551897314698879689788012180846731031594863353036454754785506
| 2025-04-16T21:09:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.471461
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7333283523905292536216443
|
7333283523905292536216443650635124795968332053843220766705296683572937723846641218818068178981352603169516737032076428277431809069486366720019527205381440
|
11299417118742119252297501922962889198240784187848996706973498476737689483705659313775577208190397900048023555349544813503824585669628214040613175249526003
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3299012873,
0.3349440164,
-0.4030403507
],
[
-0.111793063,
0.2048214735,
-0.2457844879
],
[
-1.3043970251,
0.1006492534,
-0.1158373166
],
[
-2.7533672101,
-0.0434968627,
0.0158528473
],
[
-3.1632430331,
-1.5154652126,
0.2220961087
],
[
-3.482599017,
0.5329792174,
-1.2076654571
],
[
-3.2387680723,
1.9491600599,
-1.2912259596
],
[
-2.6578221418,
2.418588228,
-2.4066928231
],
[
-2.3582431477,
1.7924918765,
-3.3846789476
],
[
1.7297167664,
1.1353853732,
0.2292458076
],
[
1.8455523799,
-0.5922525943,
-0.129638071
],
[
1.5943751238,
0.5676181098,
-1.4403255794
],
[
-3.0856559951,
0.533564825,
0.8895070964
],
[
-2.6712912598,
-1.9278118259,
1.1057963186
],
[
-4.2463071801,
-1.6002333049,
0.358191826
],
[
-2.8730277856,
-2.1231627706,
-0.640145184
],
[
-3.1519425244,
0.0547235876,
-2.1310346059
],
[
-4.5634781221,
0.4055379426,
-1.0929996931
],
[
-2.50523111,
3.5016245476,
-2.2812351185
]
] |
[
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_1006"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9117/MD_1310666735224769941589117.json
| null |
{"dipole-moment": 1.8703, "electronic-spatial-extent": 1524.9904, "enthalpy": -422.546882, "heat-capacity": 36.168, "homo-energy": -0.24857, "homo-lumo-gap": 0.2619, "internal-energy-298K": -422.547826, "lumo-energy": 0.01333, "polarizability": 80.65, "zpve": 0.153961, "hash": "13106667352247699415891173059247529735372596824696150474649354808899110449953946295397362207131825260146634348491222637301415159768337189042714644996120572", "id": "MD_1310666735224769941589117"}
|
{"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.